.Version 8.7.0 of ABINIT .(MPI version, prepared for a x86_64_linux_intel0.0 computer) .Copyright (C) 1998-2017 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 12 Apr 2018. - ( at 18h33 ) - input file -> calc.in - output file -> calc.out - root for input files -> input_data/idat - root for output files -> out_data/odat Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 8 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 50 mpssoang = 3 mqgrid = 3001 natom = 40 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 3 occopt = 3 xclevel = 2 - mband = 200 mffmem = 1 mkmem = 1 mpw = 16 nfft = 12000 nkpt = 1 ================================================================================ P This job should need less than 10.765 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.490 Mbytes ; DEN or POT disk file : 0.094 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode 1 acell 1.6131925339E+01 1.6131925339E+01 1.6131925339E+01 Bohr amu 1.37327000E+02 2.08980370E+02 1.59994000E+01 autoparal 1 densfor_pred 6 ecut 1.00000000E+01 Hartree - fftalg 312 ionmov 8 istwfk 2 ixc 11 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.61319253E+01 mem_test 0 P mkmem 1 natom 40 nband 200 ngfft 48 50 50 nkpt 1 - npband 20 - npfft 10 nstep 40 nsym 1 ntime 50 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 ortalg -2 paral_kgb 1 prtden 0 prtwf 0 spgroup 1 tolmxf 1.00000000E-06 tolvrs 1.00000000E-07 typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 wfoptalg 114 xangst -1.3322512520E-02 2.0453806740E-08 1.3322531736E-02 4.2816461570E+00 2.0803809275E-08 -1.3322490581E-02 1.3322523866E-02 4.2683236222E+00 -1.3322506818E-02 4.2550010768E+00 4.2683236222E+00 1.3322498981E-02 1.3322504394E-02 2.0505026883E-08 4.2550010694E+00 4.2550010939E+00 2.0726979713E-08 4.2816461288E+00 -1.3322483837E-02 4.2683236220E+00 4.2816461514E+00 4.2816461223E+00 4.2683236223E+00 4.2550010994E+00 2.1341618330E+00 2.1341617939E+00 2.1341618200E+00 6.4024853885E+00 2.1341617906E+00 2.1341618373E+00 2.1341618231E+00 6.4024854339E+00 2.1341618278E+00 6.4024853989E+00 6.4024854350E+00 2.1341618250E+00 2.1341618217E+00 2.1341617988E+00 6.4024854036E+00 6.4024854047E+00 2.1341617931E+00 6.4024853911E+00 2.1341618316E+00 6.4024854263E+00 6.4024853923E+00 6.4024853955E+00 6.4024854331E+00 6.4024853997E+00 2.1341617988E+00 2.3844700121E+00 -3.4061222408E-09 -3.3463654643E-09 1.8838536235E+00 2.1341617979E+00 2.3639087396E+00 4.7975958543E-09 1.9044148398E+00 6.4024854288E+00 1.8838536262E+00 4.7207659128E-09 4.2683236178E+00 2.3844700166E+00 2.1341617993E+00 6.1727384932E+00 4.6183262909E-09 2.3639087402E+00 2.1341617985E+00 6.1521772406E+00 -2.5268475772E-09 -3.3975850556E-09 6.6527935930E+00 2.1341617990E+00 1.9044148418E+00 4.2683236494E+00 2.3639087393E+00 6.4024854290E+00 6.6527935892E+00 5.8219934042E-09 4.2683236182E+00 6.1521772365E+00 2.1341618001E+00 6.6322323688E+00 4.2683236506E+00 1.9044148448E+00 2.1341617997E+00 1.8838536167E+00 4.2683236164E+00 4.3707639148E-09 2.3844700063E+00 6.4024854280E+00 1.9044148441E+00 4.4732035495E-09 6.6322323705E+00 6.4024854288E+00 2.3844700135E+00 4.2683236267E+00 4.2683236278E+00 1.8838536215E+00 6.4024854277E+00 6.6322323702E+00 4.0719811020E-09 6.1727384954E+00 2.1341617995E+00 6.6527935994E+00 4.2683236171E+00 4.8402797426E-09 6.1521772467E+00 6.4024854293E+00 2.3639087366E+00 4.2683236490E+00 6.1727384943E+00 6.4024854289E+00 6.1521772383E+00 4.2683236277E+00 4.2683236272E+00 6.6527935948E+00 6.4024854291E+00 6.1727384976E+00 4.2683236490E+00 6.6322323699E+00 xcart -2.5175900066E-02 3.8652093114E-08 2.5175936379E-02 8.0911386346E+00 3.9313502050E-08 -2.5175858607E-02 2.5175921505E-02 8.0659626924E+00 -2.5175889289E-02 8.0407867303E+00 8.0659626926E+00 2.5175874480E-02 2.5175884708E-02 3.8748885157E-08 8.0407867164E+00 8.0407867626E+00 3.9168315219E-08 8.0911385813E+00 -2.5175845862E-02 8.0659626921E+00 8.0911386240E+00 8.0911385692E+00 8.0659626928E+00 8.0407867730E+00 4.0329813876E+00 4.0329813137E+00 4.0329813632E+00 1.2098943954E+01 4.0329813074E+00 4.0329813957E+00 4.0329813690E+00 1.2098944040E+01 4.0329813777E+00 1.2098943974E+01 1.2098944042E+01 4.0329813726E+00 4.0329813663E+00 4.0329813229E+00 1.2098943983E+01 1.2098943985E+01 4.0329813122E+00 1.2098943959E+01 4.0329813851E+00 1.2098944026E+01 1.2098943961E+01 1.2098943967E+01 1.2098944038E+01 1.2098943975E+01 4.0329813230E+00 4.5059952949E+00 -6.4366382103E-09 -6.3237142680E-09 3.5599674228E+00 4.0329813214E+00 4.4671401210E+00 9.0661422610E-09 3.5988224906E+00 1.2098944030E+01 3.5599674280E+00 8.9209547126E-09 8.0659626841E+00 4.5059953034E+00 4.0329813239E+00 1.1664785242E+01 8.7273718820E-09 4.4671401222E+00 4.0329813225E+00 1.1625930106E+01 -4.7750499004E-09 -6.4205052682E-09 1.2571957909E+01 4.0329813234E+00 3.5988224944E+00 8.0659627438E+00 4.4671401205E+00 1.2098944031E+01 1.2571957902E+01 1.1001973081E-08 8.0659626849E+00 1.1625930098E+01 4.0329813254E+00 1.2533102827E+01 8.0659627461E+00 3.5988225000E+00 4.0329813247E+00 3.5599674100E+00 8.0659626816E+00 8.2595467904E-09 4.5059952840E+00 1.2098944029E+01 3.5988224987E+00 8.4531296452E-09 1.2533102830E+01 1.2098944030E+01 4.5059952976E+00 8.0659627010E+00 8.0659627030E+00 3.5599674190E+00 1.2098944028E+01 1.2533102829E+01 7.6949291010E-09 1.1664785246E+01 4.0329813243E+00 1.2571957921E+01 8.0659626828E+00 9.1468031200E-09 1.1625930117E+01 1.2098944031E+01 4.4671401153E+00 8.0659627432E+00 1.1664785244E+01 1.2098944030E+01 1.1625930101E+01 8.0659627029E+00 8.0659627020E+00 1.2571957913E+01 1.2098944031E+01 1.1664785250E+01 8.0659627431E+00 1.2533102829E+01 xred -1.5606258730E-03 2.3960000000E-09 1.5606281240E-03 5.0156062990E-01 2.4370000000E-09 -1.5606233030E-03 1.5606272020E-03 5.0000000142E-01 -1.5606252050E-03 4.9843937170E-01 5.0000000142E-01 1.5606242870E-03 1.5606249210E-03 2.4020000000E-09 4.9843937083E-01 4.9843937369E-01 2.4280000000E-09 5.0156062660E-01 -1.5606225130E-03 5.0000000140E-01 5.0156062924E-01 5.0156062584E-01 5.0000000144E-01 4.9843937434E-01 2.5000000327E-01 2.4999999869E-01 2.5000000176E-01 7.4999999688E-01 2.4999999830E-01 2.5000000378E-01 2.5000000212E-01 7.5000000220E-01 2.5000000266E-01 7.4999999810E-01 7.5000000233E-01 2.5000000234E-01 2.5000000195E-01 2.4999999926E-01 7.4999999865E-01 7.4999999878E-01 2.4999999860E-01 7.4999999719E-01 2.5000000312E-01 7.5000000131E-01 7.4999999732E-01 7.4999999770E-01 7.5000000210E-01 7.4999999819E-01 2.4999999927E-01 2.7932160608E-01 -3.9900000000E-10 -3.9200000000E-10 2.2067839690E-01 2.4999999917E-01 2.7691301733E-01 5.6200000000E-10 2.2308697908E-01 7.5000000160E-01 2.2067839722E-01 5.5300000000E-10 5.0000000090E-01 2.7932160661E-01 2.4999999933E-01 7.2308698416E-01 5.4100000000E-10 2.7691301740E-01 2.4999999924E-01 7.2067839773E-01 -2.9600000000E-10 -3.9800000000E-10 7.7932160267E-01 2.4999999929E-01 2.2308697931E-01 5.0000000460E-01 2.7691301730E-01 7.5000000162E-01 7.7932160222E-01 6.8200000000E-10 5.0000000095E-01 7.2067839725E-01 2.4999999942E-01 7.7691301957E-01 5.0000000474E-01 2.2308697966E-01 2.4999999938E-01 2.2067839611E-01 5.0000000074E-01 5.1200000000E-10 2.7932160540E-01 7.5000000151E-01 2.2308697958E-01 5.2400000000E-10 7.7691301977E-01 7.5000000160E-01 2.7932160625E-01 5.0000000195E-01 5.0000000207E-01 2.2067839667E-01 7.5000000148E-01 7.7691301974E-01 4.7700000000E-10 7.2308698441E-01 2.4999999935E-01 7.7932160341E-01 5.0000000082E-01 5.6700000000E-10 7.2067839845E-01 7.5000000166E-01 2.7691301697E-01 5.0000000456E-01 7.2308698428E-01 7.5000000161E-01 7.2067839746E-01 5.0000000206E-01 5.0000000201E-01 7.7932160287E-01 7.5000000163E-01 7.2308698467E-01 5.0000000456E-01 7.7691301969E-01 znucl 56.00000 83.00000 8.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 200 Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 16.1319253 0.0000000 0.0000000 G(1)= 0.0619889 0.0000000 0.0000000 R(2)= 0.0000000 16.1319253 0.0000000 G(2)= 0.0000000 0.0619889 0.0000000 R(3)= 0.0000000 0.0000000 16.1319253 G(3)= 0.0000000 0.0000000 0.0619889 Unit cell volume ucvol= 4.1981564E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 50 50 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09021 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/Ba.psp8 - pspatm: opening atomic psp file /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/Ba.psp8 - Ba ONCVPSP-3.2.3.1 r_core= 2.15444 1.91218 2.15444 - 56.00000 10.00000 170501 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 26.75150038 --- l ekb(1:nproj) --> 0 6.667868 0.674319 1 5.008801 0.408242 2 2.532546 0.415477 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/Bi.psp8 - pspatm: opening atomic psp file /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/Bi.psp8 - Bi ONCVPSP-3.2.3.1 r_core= 2.42776 2.51622 2.10397 - 83.00000 15.00000 170503 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 6.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 43.05015443 --- l ekb(1:nproj) --> 0 6.017305 0.960418 1 4.379636 0.528085 2 -3.460145 -0.753950 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/O.psp8 - pspatm: opening atomic psp file /global/homes/a/antonius/Projects/GW_PerturbationTheory/Data/Pseudos/O.psp8 - O ONCVPSP-3.2.3.1 r_core= 1.35509 1.45563 1.26150 - 8.00000 6.00000 170504 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 1 extension_switch 1 pspatm : epsatm= 6.19546011 --- l ekb(1:nproj) --> 0 6.056735 0.824024 1 -4.717130 -1.149271 2 -1.331955 pspatm: atomic psp has been read and splines computed 2.43243873E+05 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 31.000 31.000 ================================================================================ === [ionmov= 8] Verlet algorithm with a nose-hoover thermostat ================================================================================ --- Iteration: ( 1/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1231.3404665727 -1.231E+03 6.559E-03 4.409E+03 ETOT 2 -1235.0130088276 -3.673E+00 6.260E-04 8.327E+02 ETOT 3 -1235.6025394214 -5.895E-01 1.709E-03 2.531E+02 ETOT 4 -1235.7694119185 -1.669E-01 2.115E-02 2.836E+01 ETOT 5 -1236.0776132340 -3.082E-01 3.123E-05 5.429E+00 ETOT 6 -1236.0834436001 -5.830E-03 1.258E-05 1.520E+00 ETOT 7 -1236.0852177785 -1.774E-03 5.812E-06 2.263E-01 ETOT 8 -1236.0854853811 -2.676E-04 2.866E-06 9.754E-02 ETOT 9 -1236.0855577049 -7.232E-05 2.604E-06 5.295E-03 ETOT 10 -1236.0855708939 -1.319E-05 1.528E-06 1.728E-03 ETOT 11 -1236.0855721013 -1.207E-06 1.092E-06 8.820E-04 ETOT 12 -1236.0855727496 -6.483E-07 1.550E-06 6.371E-05 ETOT 13 -1236.0855728502 -1.006E-07 1.236E-06 3.092E-05 ETOT 14 -1236.0855728665 -1.622E-08 1.299E-06 2.623E-06 ETOT 15 -1236.0855728695 -3.051E-09 1.136E-06 8.200E-07 ETOT 16 -1236.0855728701 -5.996E-10 1.339E-06 8.364E-08 At SCF step 16 vres2 = 8.36E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58141167E-02 sigma(3 2)= -5.73337256E-11 sigma(2 2)= 1.58618724E-02 sigma(3 1)= 4.29092023E-05 sigma(3 3)= 1.59221614E-02 sigma(2 1)= 1.22805893E-10 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26423150 2 2.00000 5.26423148 3 2.00000 5.26423108 4 2.00000 5.26423090 5 2.00000 5.26423158 6 2.00000 5.26423167 7 2.00000 5.26423117 8 2.00000 5.26423117 9 2.00000 10.76741524 10 2.00000 10.76741477 11 2.00000 10.76741514 12 2.00000 10.76741487 13 2.00000 10.76741543 14 2.00000 10.76741489 15 2.00000 10.76741591 16 2.00000 10.76741530 17 2.00000 5.99075631 18 2.00000 5.96006224 19 2.00000 5.97098902 20 2.00000 5.99075788 21 2.00000 5.96006375 22 2.00000 5.97098540 23 2.00000 5.99076359 24 2.00000 5.96006661 25 2.00000 5.97099089 26 2.00000 5.99075452 27 2.00000 5.96006618 28 2.00000 5.97098975 29 2.00000 5.99075703 30 2.00000 5.96006486 31 2.00000 5.97098572 32 2.00000 5.99075851 33 2.00000 5.96006329 34 2.00000 5.97098594 35 2.00000 5.99076080 36 2.00000 5.96006544 37 2.00000 5.97098631 38 2.00000 5.99075556 39 2.00000 5.96006654 40 2.00000 5.97098521 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -2.51759000656127E-02 3.86520931141924E-08 2.51759363785766E-02 8.09113863464603E+00 3.93135020500152E-08 -2.51758586065645E-02 2.51759215049419E-02 8.06596269242770E+00 -2.51758892894865E-02 8.04078673030257E+00 8.06596269255675E+00 2.51758744803791E-02 2.51758847080202E-02 3.87488851570420E-08 8.04078671638072E+00 8.04078676255028E+00 3.91683152189436E-08 8.09113858133002E+00 -2.51758458623425E-02 8.06596269213732E+00 8.09113862399896E+00 8.09113856916654E+00 8.06596269275033E+00 8.04078677297151E+00 4.03298138762450E+00 4.03298131369189E+00 4.03298136315237E+00 1.20989439539973E+01 4.03298130741657E+00 4.03298139572273E+00 4.03298136895986E+00 1.20989440398192E+01 4.03298137771950E+00 1.20989439736783E+01 1.20989440420131E+01 4.03298137258955E+00 4.03298136631423E+00 4.03298132291935E+00 1.20989439826476E+01 1.20989439846964E+01 4.03298131224001E+00 1.20989439590628E+01 4.03298138507566E+00 1.20989440255102E+01 1.20989439611599E+01 1.20989439673062E+01 1.20989440383189E+01 1.20989439751463E+01 4.03298132296774E+00 4.50599529489955E+00 -6.43663821032874E-09 -6.32371426802053E-09 3.55996742280687E+00 4.03298132138682E+00 4.46714012102792E+00 9.06614226097774E-09 3.59882249059496E+00 1.20989440301562E+01 3.55996742796909E+00 8.92095471256089E-09 8.06596268411976E+00 4.50599530336881E+00 4.03298132393566E+00 1.16647852421139E+01 8.72737188202430E-09 4.46714012218942E+00 4.03298132249992E+00 1.16259301057329E+01 -4.77504990039426E-09 -6.42050526823029E-09 1.25719579093939E+01 4.03298132335491E+00 3.59882249440210E+00 8.06596274379175E+00 4.46714012049557E+00 1.20989440305594E+01 1.25719579021829E+01 1.10019730813138E-08 8.06596268487795E+00 1.16259300979573E+01 4.03298132538753E+00 1.25331028267161E+01 8.06596274611474E+00 3.59882250001601E+00 4.03298132470999E+00 3.55996741001426E+00 8.06596268160317E+00 8.25954679041421E-09 4.50599528396211E+00 1.20989440287688E+01 3.59882249866093E+00 8.45312964515618E-09 1.25331028299747E+01 1.20989440302045E+01 4.50599529759358E+00 8.06596270097762E+00 8.06596270304250E+00 3.55996741899974E+00 1.20989440281719E+01 1.25331028294262E+01 7.69492910104608E-09 1.16647852462759E+01 4.03298132432283E+00 1.25719579214606E+01 8.06596268279694E+00 9.14680312003882E-09 1.16259301172672E+01 1.20989440311563E+01 4.46714011526882E+00 8.06596274321100E+00 1.16647852441304E+01 1.20989440303336E+01 1.16259301014095E+01 8.06596270289731E+00 8.06596270202619E+00 1.25719579127171E+01 1.20989440307046E+01 1.16647852504218E+01 8.06596274311421E+00 1.25331028287003E+01 Reduced coordinates (xred) -1.56062587300000E-03 2.39600000000000E-09 1.56062812400000E-03 5.01560629902000E-01 2.43700000000000E-09 -1.56062330300000E-03 1.56062720200000E-03 5.00000001416000E-01 -1.56062520500000E-03 4.98439371696000E-01 5.00000001424000E-01 1.56062428700000E-03 1.56062492100000E-03 2.40200000000000E-09 4.98439370833000E-01 4.98439373695000E-01 2.42800000000000E-09 5.01560626597000E-01 -1.56062251300000E-03 5.00000001398000E-01 5.01560629242000E-01 5.01560625843000E-01 5.00000001436000E-01 4.98439374341000E-01 2.50000003275000E-01 2.49999998692000E-01 2.50000001758000E-01 7.49999996877000E-01 2.49999998303000E-01 2.50000003777000E-01 2.50000002118000E-01 7.50000002197000E-01 2.50000002661000E-01 7.49999998097000E-01 7.50000002333000E-01 2.50000002343000E-01 2.50000001954000E-01 2.49999999264000E-01 7.49999998653000E-01 7.49999998780000E-01 2.49999998602000E-01 7.49999997191000E-01 2.50000003117000E-01 7.50000001310000E-01 7.49999997321000E-01 7.49999997702000E-01 7.50000002104000E-01 7.49999998188000E-01 2.49999999267000E-01 2.79321606080000E-01 -3.99000000000000E-10 -3.92000000000000E-10 2.20678396903000E-01 2.49999999169000E-01 2.76913017331000E-01 5.62000000000000E-10 2.23086979076000E-01 7.50000001598000E-01 2.20678397223000E-01 5.53000000000000E-10 5.00000000901000E-01 2.79321606605000E-01 2.49999999327000E-01 7.23086984155000E-01 5.41000000000000E-10 2.76913017403000E-01 2.49999999238000E-01 7.20678397730000E-01 -2.96000000000000E-10 -3.98000000000000E-10 7.79321602665000E-01 2.49999999291000E-01 2.23086979312000E-01 5.00000004600000E-01 2.76913017298000E-01 7.50000001623000E-01 7.79321602218000E-01 6.82000000000000E-10 5.00000000948000E-01 7.20678397248000E-01 2.49999999417000E-01 7.76913019569000E-01 5.00000004744000E-01 2.23086979660000E-01 2.49999999375000E-01 2.20678396110000E-01 5.00000000745000E-01 5.12000000000000E-10 2.79321605402000E-01 7.50000001512000E-01 2.23086979576000E-01 5.24000000000000E-10 7.76913019771000E-01 7.50000001601000E-01 2.79321606247000E-01 5.00000001946000E-01 5.00000002074000E-01 2.20678396667000E-01 7.50000001475000E-01 7.76913019737000E-01 4.77000000000000E-10 7.23086984413000E-01 2.49999999351000E-01 7.79321603413000E-01 5.00000000819000E-01 5.67000000000000E-10 7.20678398445000E-01 7.50000001660000E-01 2.76913016974000E-01 5.00000004564000E-01 7.23086984280000E-01 7.50000001609000E-01 7.20678397462000E-01 5.00000002065000E-01 5.00000002011000E-01 7.79321602871000E-01 7.50000001632000E-01 7.23086984670000E-01 5.00000004558000E-01 7.76913019692000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.91261E-02 3.27831E-02 (free atoms) 2.36324936498719E-03 -1.29487933286405E-09 -1.69386586599395E-03 -2.36323188475277E-03 7.45434726538320E-08 1.69380419962941E-03 -2.36294344723415E-03 6.97668287592757E-08 1.69372477277026E-03 2.36293015878465E-03 8.72979073633191E-08 -1.69380943911394E-03 -2.36309421562068E-03 -1.33406629956320E-08 1.69388091892461E-03 2.36303855829537E-03 -3.26197044529556E-08 -1.69364680238049E-03 2.36318042114759E-03 -4.26482995527222E-08 -1.69375440271519E-03 -2.36316655123774E-03 -2.26277488186659E-08 1.69387612981863E-03 8.75167782757280E-08 6.50983540809526E-07 -2.43680136647290E-07 -1.29279295878342E-07 3.92201185883422E-07 -2.20193247012062E-07 1.75654216383313E-07 -1.03052847448546E-06 2.59321989391482E-07 -1.29136957996237E-07 -9.97532184982558E-08 3.40229464160204E-07 3.19767821541747E-07 5.56437370117236E-07 -1.41894119733229E-07 -5.02242825112228E-07 2.37939995806504E-07 6.46440869049283E-08 3.87383933299152E-07 -7.29707977769529E-07 1.39501401609361E-07 -1.25263783769046E-07 3.97562995875813E-07 -6.00236560125624E-07 -2.15168854597555E-07 2.44252388961489E-02 1.15704754584281E-07 1.20826412081120E-07 -2.10287519412635E-02 -3.66063659418632E-08 -9.91256840991138E-02 -2.00092262885195E-07 -7.24415139384815E-02 -6.31809942233853E-08 -2.44251350689789E-02 7.38413858515888E-08 -1.68587241188859E-07 2.10287086938473E-02 2.92775137046151E-08 9.91260578741892E-02 4.64986331474795E-08 7.24416445475181E-02 1.51813363666948E-07 -2.44249178265158E-02 3.02901623438901E-07 3.14331240449706E-07 2.10285786351635E-02 6.44083549529018E-08 9.91257819430531E-02 9.27376115788552E-08 7.24417502441138E-02 4.26059022758246E-08 2.44250953324617E-02 2.38869665893665E-10 -4.47000100197330E-07 -2.10288543924601E-02 9.34414665414134E-08 -9.91257578071397E-02 -5.22390596627515E-08 -7.24415052430302E-02 -9.68013622700308E-08 -2.44253970349889E-02 -2.29834093085017E-07 1.56295763572046E-07 2.10287903210979E-02 -1.35090808772851E-07 9.91259834992515E-02 2.37039090447785E-08 7.24417139166139E-02 -4.91698454398540E-08 2.44247575036166E-02 -1.42388193942494E-07 -9.46629009866216E-08 -2.10287751927199E-02 -1.28532292014764E-07 -9.91259899714926E-02 -7.29797618932965E-08 -7.24416514012736E-02 2.18906021481139E-08 2.44250710920891E-02 -5.98728943541063E-08 2.53896773219468E-08 -2.10287940295209E-02 -1.27069784648698E-07 -9.91260487849753E-02 -2.46209003754851E-08 -7.24416245619573E-02 -5.91014600191325E-08 -2.44248442523838E-02 4.42560350253729E-08 -1.54602704816917E-07 2.10289810299925E-02 -1.32763287175113E-08 9.91261256644735E-02 -5.89860860592574E-08 7.24415278334365E-02 Reduced forces (fred) -3.81237623138137E-02 2.08888967186624E-08 2.73253176847825E-02 3.81234803239772E-02 -1.20252973537173E-06 -2.73243228875939E-02 3.81188272714618E-02 -1.12547327269294E-06 -2.73230415794321E-02 -3.81186129031866E-02 -1.40828332385316E-06 2.73244074105671E-02 3.81212594558167E-02 2.15210579422895E-07 -2.73255605175361E-02 -3.81203615960004E-02 5.26218636818529E-07 2.73217837669257E-02 -3.81226501169406E-02 6.87999184224728E-07 2.73235195674916E-02 3.81224263685905E-02 3.65029154538540E-07 -2.73254832600361E-02 -1.41181413306872E-06 -1.05016178773677E-05 3.93102977103277E-06 2.08552394900985E-06 -6.32696024860522E-06 3.55214102098795E-06 -2.83364070420599E-06 1.66244084102880E-05 -4.18336297166837E-06 2.08322776492280E-06 1.60921147315575E-06 -5.48855631401815E-06 -5.15847062298043E-06 -8.97640611065524E-06 2.28902534560367E-06 8.10214375684416E-06 -3.83843024755289E-06 -1.04283358356911E-06 -6.24924868957584E-06 1.17715946167746E-05 -2.25042619547175E-06 2.02074600746415E-06 -6.41345656708528E-06 9.68297137378666E-06 3.47108789768243E-06 -3.94026130264059E-01 -1.86654046236471E-06 -1.94916265869239E-06 3.39234256292385E-01 5.90531162333236E-07 1.59908813508103E+00 3.22787344590742E-06 1.16862109431201E+00 1.01923108166617E-06 3.94024455331906E-01 -1.19120372347453E-06 2.71963678799528E-06 -3.39233558628295E-01 -4.72302665220143E-07 -1.59909416479264E+00 -7.50112478406500E-07 -1.16862320128724E+00 -2.44904184816343E-06 3.94020950792709E-01 -4.88638637440554E-06 -5.07076810270329E-06 -3.39231460531318E-01 -1.03903077333973E-06 -1.59908971349216E+00 -1.49603622622094E-06 -1.16862490637683E+00 -6.87315234521566E-07 -3.94023814305377E-01 -3.85342764011608E-09 7.21097224298473E-06 3.39235909027438E-01 -1.50739076180784E-06 1.59908932413340E+00 8.42716610365858E-07 1.16862095403764E+00 1.56159234887006E-06 3.94028681348020E-01 3.70766643006741E-06 -2.52135158877278E-06 -3.39234875433008E-01 2.17927484111093E-06 -1.59909296498170E+00 -3.82389691054754E-07 -1.16862432034431E+00 7.93204275574243E-07 -3.94018364475669E-01 2.29699571383542E-06 1.52709485110540E-06 3.39234631383143E-01 2.07347333847531E-06 1.59909306939141E+00 1.17730407023096E-06 1.16862331185151E+00 -3.53137559482842E-07 -3.94023423261496E-01 9.65865061536316E-07 -4.09584378943258E-07 3.39234935257010E-01 2.04988027883794E-06 1.59909401816612E+00 3.97182526738380E-07 1.16862287888166E+00 9.53420340464573E-07 3.94019763900305E-01 -7.13935052812872E-07 2.49403929134020E-06 -3.39237951934657E-01 2.14172743628395E-07 -1.59909525838045E+00 9.51559136259867E-07 -1.16862131846439E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.23608557287011E+03 --- Iteration: ( 2/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0848804777 -1.236E+03 1.802E-06 1.898E+01 ETOT 2 -1236.0859793910 -1.099E-03 7.334E-07 6.496E-01 ETOT 3 -1236.0861117659 -1.324E-04 4.259E-07 4.065E-01 ETOT 4 -1236.0864124740 -3.007E-04 5.551E-07 7.505E-02 ETOT 5 -1236.0865124246 -9.995E-05 3.390E-07 3.295E-03 ETOT 6 -1236.0865203960 -7.971E-06 4.162E-07 1.036E-03 ETOT 7 -1236.0865211751 -7.791E-07 3.477E-07 1.113E-04 ETOT 8 -1236.0865213097 -1.345E-07 3.053E-07 8.039E-05 ETOT 9 -1236.0865213721 -6.248E-08 2.802E-07 8.542E-06 ETOT 10 -1236.0865213841 -1.200E-08 2.281E-07 3.241E-06 ETOT 11 -1236.0865213861 -1.934E-09 2.344E-07 6.400E-07 ETOT 12 -1236.0865213865 -3.861E-10 1.566E-07 2.239E-07 ETOT 13 -1236.0865213866 -1.432E-10 1.539E-07 2.287E-08 At SCF step 13 vres2 = 2.29E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58023445E-02 sigma(3 2)= 1.16504982E-06 sigma(2 2)= 1.58687285E-02 sigma(3 1)= 4.10082478E-05 sigma(3 3)= 1.59228975E-02 sigma(2 1)= 1.39218405E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26797776 2 2.00000 5.26411518 3 2.00000 5.24979053 4 2.00000 5.25424850 5 2.00000 5.24670772 6 2.00000 5.24905406 7 2.00000 5.24683031 8 2.00000 5.26748777 9 2.00000 10.76997598 10 2.00000 10.76572922 11 2.00000 10.76880914 12 2.00000 10.76766464 13 2.00000 10.76709184 14 2.00000 10.76623795 15 2.00000 10.76661572 16 2.00000 10.76800663 17 2.00000 5.99117031 18 2.00000 5.97138800 19 2.00000 5.97966459 20 2.00000 5.98762552 21 2.00000 5.96128952 22 2.00000 5.97494581 23 2.00000 5.99302456 24 2.00000 5.97425036 25 2.00000 5.97535353 26 2.00000 5.99393813 27 2.00000 5.96702011 28 2.00000 5.97208321 29 2.00000 5.98965738 30 2.00000 5.97174529 31 2.00000 5.97419955 32 2.00000 6.00238618 33 2.00000 5.96649496 34 2.00000 5.97097650 35 2.00000 5.99324201 36 2.00000 5.96545996 37 2.00000 5.97679154 38 2.00000 5.98796218 39 2.00000 5.95961068 40 2.00000 5.96997247 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.93262831084126E-02 9.66337013514057E-03 2.58919361184077E-02 8.08719818620025E+00 -7.77125406879917E-03 -2.90994871366003E-02 3.46573895289830E-02 8.06899345678054E+00 -2.10320724688184E-02 8.04432499315535E+00 8.05865881525566E+00 3.19331746782236E-02 3.43423472709415E-02 8.14627566935150E-03 8.04430284688721E+00 8.03129082376759E+00 7.98010525003684E-03 8.08551492713486E+00 -3.17318084887458E-02 8.06495867588923E+00 8.09938819931540E+00 8.08641473210709E+00 8.07268971697067E+00 8.03682714647726E+00 4.02758510228999E+00 4.04012741463693E+00 4.03316737892922E+00 1.21068128927482E+01 4.02838620197209E+00 4.03812984080354E+00 4.03815277846553E+00 1.20989265676205E+01 4.03410044050493E+00 1.21068601233872E+01 1.20994916053895E+01 4.02691165531282E+00 4.02794481690317E+00 4.03892790044350E+00 1.21065157517950E+01 1.21063731264574E+01 4.03926423000624E+00 1.21018329516458E+01 4.03893282685740E+00 1.20983638334849E+01 1.20954898545709E+01 1.21065265014505E+01 1.21050743764941E+01 1.21035180988112E+01 4.01719844377334E+00 4.49643148915183E+00 1.75208836664857E-02 1.60585024809068E-02 3.58289647358919E+00 4.02994064794065E+00 4.43437804168946E+00 -4.58613817911731E-03 3.56846025902345E+00 1.20856458643146E+01 3.56013631165525E+00 -2.13728399403515E-02 8.05144382875247E+00 4.53215717868764E+00 4.02365084739395E+00 1.16939140113035E+01 -1.58003270654557E-02 4.47394257710625E+00 4.05970698040830E+00 1.16427040962074E+01 5.85314251979824E-03 2.88169342171069E-02 1.25695063388397E+01 4.04602829230783E+00 3.60690028716738E+00 8.03907734667832E+00 4.45084437763410E+00 1.20964045465643E+01 1.25663918690643E+01 2.70504346873405E-02 8.04260686554386E+00 1.16259734617477E+01 4.01623298139997E+00 1.25254818191661E+01 8.08706576466472E+00 3.59782047278975E+00 4.01456794708171E+00 3.54015165830158E+00 8.03754885162784E+00 2.30918303838063E-02 4.52790110231492E+00 1.20880471384611E+01 3.59077250046575E+00 -1.34939151582384E-02 1.25635083907852E+01 1.21070559014377E+01 4.51018422314561E+00 8.06527796836561E+00 8.08067322243045E+00 3.54011870932933E+00 1.20759630138790E+01 1.25288934832822E+01 -2.67769336494234E-02 1.16656598379210E+01 4.01883122002665E+00 1.25489227204928E+01 8.05654167202876E+00 -4.17246793495366E-03 1.16486076293492E+01 1.20736945545315E+01 4.44809682382531E+00 8.06453845098031E+00 1.16810879332307E+01 1.20785881863217E+01 1.16241482686128E+01 8.05165715814259E+00 8.06442601428109E+00 1.25477319454663E+01 1.21100865149765E+01 1.16820139229498E+01 8.08818963456442E+00 1.25337059201831E+01 Reduced coordinates (xred) -1.19801466359918E-03 5.99021501275922E-04 1.60501214666174E-03 5.01316365912245E-01 -4.81731343618970E-04 -1.80384464499995E-03 2.14837279495902E-03 5.00187875106780E-01 -1.30375463725651E-03 4.98658704650895E-01 4.99547242243212E-01 1.97950176478234E-03 2.12884367791826E-03 5.04978512984505E-04 4.98657331828515E-01 4.97850731075905E-01 4.94677794637440E-04 5.01212022566364E-01 -1.96701930002733E-03 4.99937763554284E-01 5.02072011184515E-01 5.01267800469703E-01 5.00417002139816E-01 4.98193921525481E-01 2.49665493585607E-01 2.50442977493030E-01 2.50011532667854E-01 7.50487783584752E-01 2.49715152858463E-01 2.50319150126401E-01 2.50320572006401E-01 7.49998919114958E-01 2.50069372110827E-01 7.50490711359208E-01 7.50033945173976E-01 2.49623747361086E-01 2.49687791891955E-01 2.50368620950446E-01 7.50469364149568E-01 7.50460522964487E-01 2.50389469643685E-01 7.50179082608411E-01 2.50368926333331E-01 7.49964035855597E-01 7.49785881118725E-01 7.50470030508681E-01 7.50380014907576E-01 7.50283542995501E-01 2.49021636246928E-01 2.78728756463687E-01 1.08609997245297E-03 9.95448599177111E-04 2.22099743103174E-01 2.49811511224614E-01 2.74882132693882E-01 -2.84289573792036E-04 2.21204858316503E-01 7.49175663178252E-01 2.20688866133723E-01 -1.32487843149486E-03 4.99099993303517E-01 2.80943351980631E-01 2.49421613527070E-01 7.24892643961700E-01 -9.79444594074047E-04 2.77334693971284E-01 2.51656692865480E-01 7.21718198629265E-01 3.62829755081142E-04 1.78632950569984E-03 7.79169632549677E-01 2.50808766296711E-01 2.23587712646394E-01 4.98333408917949E-01 2.75902862433106E-01 7.49842581851846E-01 7.78976570053418E-01 1.67682617657916E-03 4.98552199842860E-01 7.20681085320846E-01 2.48961788314764E-01 7.76440601838958E-01 5.01308157249438E-01 2.23024865113522E-01 2.48858574700564E-01 2.19450039835343E-01 4.98238659220170E-01 1.43143672551820E-03 2.80679522568875E-01 7.49324515475546E-01 2.22587969195904E-01 -8.36472700842144E-04 7.78797826461538E-01 7.50502847421485E-01 2.79581273054524E-01 4.99957556137604E-01 5.00911890709650E-01 2.19447997365423E-01 7.48575434114949E-01 7.76652087079831E-01 -1.65987215328894E-03 7.23141199370402E-01 2.49122850219779E-01 7.77893677081611E-01 4.99416002903680E-01 -2.58646618257275E-04 7.22084152042615E-01 7.48434814858426E-01 2.75732544647038E-01 4.99911714282416E-01 7.24097569734468E-01 7.48738165617080E-01 7.20567943640822E-01 4.99113217353693E-01 4.99904744457249E-01 7.77819862270208E-01 7.50690711763466E-01 7.24154970800961E-01 5.01377824686900E-01 7.76950404658152E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.93775E-02 3.55713E-02 (free atoms) 1.33747817482474E-03 -1.65754759681423E-03 1.27203791867629E-03 -3.00427558524648E-03 -1.53756635805247E-03 4.13765802104882E-03 -3.02700442032892E-03 -3.60325922588225E-04 3.40366421442588E-03 2.06039940717184E-03 -8.45314454285500E-04 -4.14085266523465E-04 -3.30758228184547E-03 -2.08389657954949E-03 3.62753381137123E-03 2.30129835409952E-03 -1.91175861357826E-03 1.07644018240747E-04 1.99583842195330E-03 -1.25936113018910E-04 -7.00713026801064E-04 -2.43378919152019E-03 -1.50771786722356E-03 4.21492569177527E-03 4.78373581197744E-03 -6.37989054025877E-03 3.25932397214515E-03 -2.90939094342783E-03 -5.87354713355451E-04 -1.05587476645116E-03 -9.14413226404029E-04 -2.26367359311409E-03 1.54877698436279E-03 -1.07680242811590E-03 -1.39581064541890E-03 6.25075239971446E-03 6.47052708178861E-03 -5.43179492383742E-03 -1.40629980340427E-03 1.11735640882507E-04 -2.48220700759087E-03 6.07608476567307E-04 -1.74474030606356E-03 -7.38904480081796E-04 3.38070805891070E-03 -2.02666755924678E-03 -2.32915848344437E-03 1.19443224315394E-03 2.27543793953410E-02 3.34377580433664E-02 -2.38509004007057E-02 -2.82117676957930E-02 -4.66486294981647E-02 -7.74140316353969E-04 -8.19542155971411E-02 5.39823160835703E-03 -3.57029492787603E-02 1.84775471988427E-02 -2.60170738587621E-02 3.37762702437335E-02 2.48353863612095E-02 -9.40133726446113E-03 -5.16766244116475E-03 8.28123131416645E-02 2.26183523111014E-02 6.85586835014789E-02 -3.92962920672550E-02 -4.39346149366333E-02 -7.27434561757363E-03 -5.16351251904890E-02 2.26299328865539E-02 1.23882225480927E-02 9.56167850562213E-02 3.92076121808521E-02 8.87323159526859E-02 2.08987519219244E-03 2.97627055314764E-02 -3.82733213004901E-02 4.41229703538872E-02 -2.28532490757371E-02 -1.68138410620990E-02 -9.70686833373543E-02 -3.36047395952743E-02 -6.95767495937045E-02 2.58985816339393E-02 -2.78433575378603E-03 4.39179069501447E-02 -4.09864689462178E-02 -4.49843517311559E-03 -6.68992693317645E-03 9.93774700943565E-02 1.88140500291162E-02 3.85541857871952E-02 -1.35371477212456E-02 1.84695436990055E-02 2.82978665506328E-03 -2.43274711222271E-02 -2.86178819987524E-04 -3.66651824485567E-02 -9.77449888394970E-02 4.11313124973014E-02 -7.17004940528546E-02 1.98792579549792E-02 4.91345984501455E-02 1.60051818925289E-02 8.45130243463712E-03 -4.75738166169679E-02 -4.52284396339334E-02 -9.16741275488525E-02 1.62941830665673E-03 -8.48969519502057E-02 2.90389346350944E-02 -2.39227715418099E-02 2.49242715889005E-02 2.93255862538841E-03 4.64139020281808E-02 9.40756127574422E-03 9.15325790378202E-02 -3.54833775452016E-02 7.40924256867983E-02 Reduced forces (fred) -2.15760980590418E-02 2.67394340779274E-02 -2.05204207326789E-02 4.84647494394868E-02 2.48039056921217E-02 -6.67483902745765E-02 4.88314093100830E-02 5.81275088096071E-03 -5.49076569867223E-02 -3.32382094053657E-02 1.36365496646547E-02 6.67999260360675E-03 5.33576704238920E-02 3.36172640358436E-02 -5.85191046103546E-02 -3.71243732314877E-02 3.08403472207593E-02 -1.73650526546796E-03 -3.21967164119970E-02 2.03159197272630E-03 1.13038502325384E-02 3.92617055288821E-02 2.43223920665828E-02 -6.79948665698671E-02 -7.71708689611329E-02 1.02919917867530E-01 -5.25791709748119E-02 4.69340774818345E-02 9.47516238345960E-03 1.70332928999034E-02 1.47512458974991E-02 3.65174133963667E-02 -2.49847546787650E-02 1.73708963754024E-02 2.25171131195162E-02 -1.00836671025830E-01 -1.04382059788490E-01 8.76253101690267E-02 2.26863234330067E-02 -1.80251101644089E-03 4.00427781228200E-02 -9.80189457943049E-03 2.81460203536576E-02 1.19199519054576E-02 -5.45373299998771E-02 3.26940497530866E-02 3.75738107580185E-02 -1.92684917692564E-02 -3.67071949544784E-01 -5.39415416264810E-01 3.84760944536159E-01 4.55110130154535E-01 7.52532208238986E-01 1.24883737854636E-02 1.32207928724330E+00 -8.70838692695620E-02 5.75957312153127E-01 -2.98078411862716E-01 4.19705493033216E-01 -5.44876269807530E-01 -4.00642598548467E-01 1.51661670838642E-01 8.33643446789016E-02 -1.33592205276528E+00 -3.64877570777726E-01 -1.10598356359763E+00 6.33924849735167E-01 7.08749927962941E-01 1.17349200394015E-01 8.32973984451653E-01 -3.65064387756311E-01 -1.99845881230851E-01 -1.54248283769841E+00 -6.32494272428630E-01 -1.43142309612035E+00 -3.37137105686315E-02 -4.80129743525473E-01 6.17422361701562E-01 -7.11788463491310E-01 3.68666907847241E-01 2.71239628678448E-01 1.56590475236971E+00 5.42109150193207E-01 1.12240692978775E+00 -4.17793985309103E-01 4.49166964992573E-02 -7.08480395972340E-01 6.61190656956586E-01 7.25684203557961E-02 1.07921401810504E-01 -1.60314992795774E+00 -3.03506850397108E-01 -6.21953246631513E-01 2.18380256344447E-01 -2.97949300000890E-01 -4.56499070452598E-02 3.92448947834577E-01 4.61661535769047E-03 5.91479985807155E-01 1.57681486223675E+00 -6.63527262308527E-01 1.15666701684224E+00 -3.20690705127821E-01 -7.92635673767835E-01 -2.58194399330109E-01 -1.36335779894310E-01 7.67457257764281E-01 7.29621811381761E-01 1.47888018115162E+00 -2.62856544692628E-02 1.36955129038380E+00 -4.68453925462375E-01 3.85920364418493E-01 -4.02076488405333E-01 -4.73078167975041E-02 -7.48745602218154E-01 -1.51762076123971E-01 -1.47659673113977E+00 5.72415197340766E-01 -1.19525347937742E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.97248E-04 1.62638E-04 (free atoms) 5.89312450779021E-05 9.65727667344029E-05 6.81739898112083E-06 -3.98515188111676E-05 -7.76642261079723E-05 -3.88736010525762E-05 9.42836053411304E-05 3.02886674998295E-05 4.17502881560225E-05 3.58321226405824E-05 -7.29929914535597E-05 6.71925616598221E-05 9.11354943746388E-05 8.14113244108750E-05 3.54773890963027E-05 -9.44282032727343E-05 7.97506533569524E-05 -5.65393740740234E-05 -6.50468344929027E-05 -1.00338800980668E-05 8.21059736368393E-05 -4.76804834042056E-05 6.72280879611045E-05 -3.92333407832065E-05 -5.39290301921857E-05 7.14163192918312E-05 1.85896028028169E-06 7.86400658963640E-05 -4.59222113044887E-05 5.14521631525139E-05 5.16817154351897E-05 -1.74747684029916E-07 1.11836501227654E-05 7.91118796837206E-05 5.47218979473779E-06 -6.06590969227143E-05 -5.03338945020234E-05 5.94285885726617E-05 7.56702301917887E-05 7.42448027260183E-05 6.27898417988142E-05 2.88718326584783E-05 5.94771784957994E-05 -5.79838064028036E-06 -3.45194050882603E-05 7.57778148917363E-05 6.12650228490462E-05 4.57124976871558E-05 -1.57730269314670E-04 -5.37303146629127E-05 1.75099318080635E-04 1.60484676758688E-04 1.93118230971071E-04 -3.03877451369294E-05 -4.97247779990246E-04 -4.58330797052373E-05 -4.27546288357221E-04 -1.32898443931296E-04 -4.01598620090483E-05 -2.13594445574430E-04 -1.45097871268688E-04 2.97483365396967E-04 -9.32462529978658E-05 4.60938084236294E-04 -1.57904277605060E-04 1.92096364810872E-04 2.67089383397327E-04 1.25787534941083E-04 5.84953176628941E-05 2.87989385716431E-04 1.15279679976488E-05 1.30388051079701E-04 2.50559746999296E-04 -2.68685355575148E-04 -3.87407047832552E-05 -2.53788552307478E-05 -1.37778833089696E-05 2.70334746579182E-04 -2.33412617901246E-04 -3.55954189142942E-05 -1.67378339160636E-04 -2.45994715587114E-04 2.10897870156693E-04 -1.34128193155239E-04 -1.84018568858101E-04 -2.39881446470740E-04 -2.83960660107509E-04 2.30773801874065E-04 2.54949602897861E-04 -1.08900857543147E-04 8.93832351244902E-05 -1.34854646203491E-04 4.27979651880959E-04 8.10678012842521E-05 8.37100026459931E-05 -6.84327972360992E-06 1.47012859532956E-04 -2.34391379444434E-04 -2.29666370286005E-04 -2.11899875848856E-04 -2.67601761363011E-04 -1.15374013244616E-04 -1.41412344706511E-04 -1.88360146221510E-04 -9.41511807409966E-05 -4.16985836975284E-05 1.90604347931898E-04 -2.52336777523794E-04 -3.60146484095310E-04 -1.42340402575988E-05 3.88103389801868E-05 -2.03430997131055E-04 -5.96543059154649E-05 -1.42965737025099E-04 -1.53575138598522E-05 -2.06078877027519E-04 1.11355004160453E-04 3.42011796571670E-04 2.22129545713815E-04 1.30141374048629E-04 Kinetic energy of ions (ekin) [Ha]= 6.95419967620553E-02 Total energy (etotal) [Ha]= -1.23608652138660E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-9.48516E-04 Relative =-7.67355E-07 --- Iteration: ( 3/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0940696378 -1.236E+03 7.525E-06 1.562E+01 ETOT 2 -1236.0945775936 -5.080E-04 3.832E-06 1.215E-01 ETOT 3 -1236.0944410865 1.365E-04 2.478E-06 1.781E-01 ETOT 4 -1236.0946375140 -1.964E-04 1.939E-06 2.077E-02 ETOT 5 -1236.0946780847 -4.057E-05 1.185E-06 1.717E-03 ETOT 6 -1236.0946803503 -2.266E-06 1.081E-06 1.667E-04 ETOT 7 -1236.0946806595 -3.091E-07 6.144E-07 1.087E-04 ETOT 8 -1236.0946807483 -8.879E-08 4.846E-07 2.401E-05 ETOT 9 -1236.0946807739 -2.566E-08 2.612E-07 2.650E-06 ETOT 10 -1236.0946807776 -3.693E-09 3.042E-07 9.729E-07 ETOT 11 -1236.0946807780 -4.411E-10 1.080E-07 1.966E-07 ETOT 12 -1236.0946807782 -1.446E-10 9.431E-08 2.637E-08 At SCF step 12 vres2 = 2.64E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57788515E-02 sigma(3 2)= 2.35663574E-06 sigma(2 2)= 1.58856399E-02 sigma(3 1)= 3.82581336E-05 sigma(3 3)= 1.59187469E-02 sigma(2 1)= 2.33886355E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25825422 2 2.00000 5.25718430 3 2.00000 5.25926765 4 2.00000 5.25788144 5 2.00000 5.25690322 6 2.00000 5.25461522 7 2.00000 5.25025916 8 2.00000 5.25360700 9 2.00000 10.76729393 10 2.00000 10.75355378 11 2.00000 10.77024015 12 2.00000 10.76276372 13 2.00000 10.75909037 14 2.00000 10.75734877 15 2.00000 10.76566051 16 2.00000 10.75808706 17 2.00000 5.98665909 18 2.00000 5.97331649 19 2.00000 5.98139060 20 2.00000 5.97521857 21 2.00000 5.96293902 22 2.00000 5.98260222 23 2.00000 5.98298500 24 2.00000 5.98590824 25 2.00000 5.97815312 26 2.00000 5.98862755 27 2.00000 5.98101006 28 2.00000 5.97272838 29 2.00000 5.97847005 30 2.00000 5.98040860 31 2.00000 5.97020720 32 2.00000 6.00662270 33 2.00000 5.96771957 34 2.00000 5.97311827 35 2.00000 5.99111930 36 2.00000 5.96859315 37 2.00000 5.98614333 38 2.00000 5.97865248 39 2.00000 5.95888012 40 2.00000 5.97308572 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.33896510500322E-02 1.93145919989737E-02 2.65394161748008E-02 8.08316833088380E+00 -1.55328059080924E-02 -3.29505788170798E-02 4.40326425731680E-02 8.07202042592766E+00 -1.68258316582820E-02 8.04795315483068E+00 8.05136409426604E+00 3.86143868123435E-02 4.34029835829480E-02 1.62823036310602E-02 8.04788219419998E+00 8.02190112189574E+00 1.59501698397057E-02 8.07983070651522E+00 -3.81852127609231E-02 8.06395591611771E+00 8.10755981872633E+00 8.08160247248570E+00 8.07940831034256E+00 8.03294010481487E+00 4.02219558158606E+00 4.04726457755025E+00 4.03335315520843E+00 1.21146719671766E+01 4.02379686515567E+00 4.04327182835323E+00 4.04331771204690E+00 1.20989090902824E+01 4.03521810774405E+00 1.21147663496150E+01 1.21000384799721E+01 4.02084955320500E+00 4.02291458741382E+00 4.04486704063388E+00 1.21140780286860E+01 1.21137929452416E+01 4.04553928059978E+00 1.21047183255945E+01 4.04487682077482E+00 1.20977843493821E+01 1.20920400801423E+01 1.21140995302845E+01 1.21111970428887E+01 1.21080864746837E+01 4.00143526910481E+00 4.49524923196697E+00 3.50198571794889E-02 3.20969290280232E-02 3.59859106900109E+00 4.02690377235943E+00 4.36769056502987E+00 -9.16660687490521E-03 3.51331323292352E+00 1.20723643413699E+01 3.55193545556728E+00 -4.27188801939313E-02 8.03694310986602E+00 4.56549197644821E+00 4.01433207333609E+00 1.17569728589612E+01 -3.15808467936401E-02 4.50555939515159E+00 4.08639919917939E+00 1.16510876127211E+01 1.16990587575289E-02 5.75978707227809E-02 1.25742635029935E+01 4.05905893357085E+00 3.64893444380196E+00 8.01222567267672E+00 4.45939197953891E+00 1.20938682595133E+01 1.25692023255212E+01 5.40669603178096E-02 8.01928016129771E+00 1.16188110141744E+01 3.99950565755541E+00 1.24839038835986E+01 8.10814232014608E+00 3.57199686138496E+00 3.99617761093837E+00 3.51199112072011E+00 8.00917054958167E+00 4.61547686343598E-02 4.55698520454168E+00 1.20771638572602E+01 3.61669914568582E+00 -2.69709207875686E-02 1.26186987603509E+01 1.21151575904614E+01 4.52273729812278E+00 8.06459404503290E+00 8.09536527494910E+00 3.51308914311085E+00 1.20530107541147E+01 1.24907228542565E+01 -5.35203445776730E-02 1.16417104436270E+01 4.00469885538153E+00 1.25342858922163E+01 8.04713244664874E+00 -8.33970759270256E-03 1.16640509868536E+01 1.20484766756516E+01 4.39511081844976E+00 8.06311593515948E+00 1.16725473119264E+01 1.20582578309074E+01 1.16139992402264E+01 8.03736955549230E+00 8.06289119925422E+00 1.25307421373116E+01 1.21212150315367E+01 1.17331876097362E+01 8.11038865225697E+00 1.25591311035100E+01 Reduced coordinates (xred) -8.30009485446908E-04 1.19728994480753E-03 1.64514871082131E-03 5.01066559690624E-01 -9.62861256887753E-04 -2.04256950886531E-03 2.72953424017233E-03 5.00375513537003E-01 -1.04301447623412E-03 4.98883610333202E-01 4.99095050651927E-01 2.39366262863765E-03 2.69050238396288E-03 1.00932178203954E-03 4.98879211563110E-01 4.97268673964033E-01 9.88733179974293E-04 5.00859664090848E-01 -2.36705860943994E-03 4.99875603598145E-01 5.02578560727679E-01 5.00969493880736E-01 5.00833480224770E-01 4.97952968162465E-01 2.49331403228095E-01 2.50885402235474E-01 2.50023048731516E-01 7.50974958814190E-01 2.49430665004724E-01 2.50637896180675E-01 2.50640740459501E-01 7.49997835714322E-01 2.50138655052300E-01 7.50980809475932E-01 7.50067845317389E-01 2.49247964434971E-01 2.49375973594784E-01 2.50736781604895E-01 7.50938141231779E-01 7.50920469228072E-01 2.50778453008138E-01 7.50357943710730E-01 2.50737387864887E-01 7.49928114284511E-01 7.49572033462223E-01 7.50939474091811E-01 7.50759552146056E-01 7.50566731503783E-01 2.48044494688366E-01 2.78655469663754E-01 2.17084175900923E-03 1.98965271368375E-03 2.23072633510359E-01 2.49623258705627E-01 2.70748250639663E-01 -5.68227702656673E-04 2.17786355878605E-01 7.48352356433060E-01 2.20180504241664E-01 -2.64809558039585E-03 4.98201109966186E-01 2.83009738791859E-01 2.48843953151018E-01 7.28801591364558E-01 -1.95766135347522E-03 2.79294585142400E-01 2.53311313638257E-01 7.22237883436714E-01 7.25211561023193E-04 3.57042755354979E-03 7.79464523832254E-01 2.51616521167197E-01 2.26193362979558E-01 4.96668903693864E-01 2.76432718710339E-01 7.49685360255685E-01 7.79150787104252E-01 3.35155036866741E-03 4.97106203549440E-01 7.20237093210622E-01 2.47924880227671E-01 7.73863232139228E-01 5.02614669338865E-01 2.21424088339402E-01 2.47718578341997E-01 2.17704399622572E-01 4.96479520031913E-01 2.86108246002669E-03 2.82482413520530E-01 7.48649873052396E-01 2.24195132920938E-01 -1.67189719890914E-03 7.82219015712375E-01 7.51005062058197E-01 2.80359424125350E-01 4.99915160495526E-01 5.01822634604737E-01 2.17772464801877E-01 7.47152649215957E-01 7.74285932499814E-01 -3.31766627060451E-03 7.21656603217713E-01 2.48246800749676E-01 7.76986356475499E-01 4.98832735551383E-01 -5.16969141461029E-04 7.23041468493051E-01 7.46871586765702E-01 2.72448001465642E-01 4.99823534118491E-01 7.23568146176850E-01 7.47477909634807E-01 7.19938816728005E-01 4.98227544853362E-01 4.99809602991206E-01 7.76766683074451E-01 7.51380556052124E-01 7.27327170381017E-01 5.02753916952753E-01 7.78526483321573E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.60154E-02 3.90076E-02 (free atoms) -1.14782478820451E-03 -3.13846827886159E-03 3.89273190756183E-03 -4.13493495476588E-03 -2.63304664172632E-03 6.99545795389978E-03 -4.14530306079488E-03 -3.11117401506577E-04 6.08334967216650E-03 5.17349892790848E-04 -1.46143967140435E-03 1.03642914401611E-03 -5.05715367161983E-03 -3.95775521160779E-03 6.65568804085274E-03 1.53563356523071E-03 -3.58431648769647E-03 2.49419129673575E-03 5.68362583610409E-04 -6.08392957039115E-05 3.45886473931940E-04 -3.17031993127446E-03 -2.73486356475651E-03 7.44348231843700E-03 9.11134279813073E-03 -1.34496460989933E-02 6.77542389308784E-03 -6.30427826398894E-03 -1.17210588769108E-03 -1.18495866129806E-03 -2.93766992759573E-03 -3.73120230418796E-03 3.42081098921859E-03 -2.48877178236925E-03 -2.30089189596876E-03 1.37921391903648E-02 1.21588622731780E-02 -1.05023970636126E-02 -1.29798941467039E-03 -9.90190288035249E-04 -4.18741901681219E-03 1.39763399081326E-03 -4.20605737817868E-03 -1.10135769636005E-03 7.26824640681592E-03 -5.13107246202218E-03 -4.96901659930390E-03 3.06517376481542E-03 4.22034970438832E-02 3.26024197766682E-02 -4.44151585609888E-02 -5.70834018716270E-02 -6.32723393130135E-02 -8.45577853499468E-04 9.14728108899960E-03 1.11542097762996E-02 3.76481614375800E-02 3.53979869750556E-02 -1.73964961831068E-02 6.20746557895432E-02 4.91103474135861E-02 -4.34075897888466E-02 -1.95001826829654E-02 -4.51681062843854E-03 4.40212503350092E-02 3.27409906937378E-02 -7.41338946004716E-02 -5.16947360314033E-02 -1.43618290028891E-02 -9.60153675621072E-02 1.69502241039732E-02 5.41986479135702E-02 5.61517054812029E-02 6.81530340383006E-02 8.42917858607040E-02 4.14788912500143E-03 2.52180265693236E-02 -6.53491810621613E-02 8.30932712404370E-02 -1.64013144458369E-02 -6.65244924523155E-02 -6.15203436474185E-02 -6.15553467536588E-02 -3.77196797959391E-02 5.10543971784057E-02 2.69783985543377E-02 7.74899487781979E-02 -8.06684627233212E-02 -3.63707264104475E-02 -2.98224836258347E-02 8.94323749759395E-02 3.68071124271495E-02 -2.80137227728858E-02 -2.68952426712762E-02 2.81889485692044E-03 6.88439223611643E-03 -4.89492777173159E-02 2.65240176733696E-02 -8.23905088959818E-02 -7.00679037348571E-02 7.25522994907307E-02 -4.33221819359958E-02 3.89830473637536E-02 6.16832476601725E-02 3.27356699127634E-02 1.57391499403818E-02 -6.36160897728254E-02 -8.09546773730277E-02 -3.10454465876696E-02 3.29403430504373E-03 -7.52180983575969E-02 5.56210966262334E-02 -1.30654196027752E-02 4.79477996956843E-02 4.90068963551990E-03 6.26867477242498E-02 3.67934237953626E-02 3.17354430520120E-02 -6.53679758734410E-02 4.74486012920725E-02 Reduced forces (fred) 1.85166237857636E-02 5.06295359539478E-02 -6.27972604981913E-02 6.67044619726065E-02 4.24761118388806E-02 -1.12850205425613E-01 6.68717194849750E-02 5.01892269282062E-03 -9.81361427234530E-02 -8.34584984472945E-03 2.35758356667959E-02 -1.67195975706075E-02 8.15816254592794E-02 6.38462115843670E-02 -1.07369062555842E-01 -2.47727260226249E-02 5.78219259714747E-02 -4.02361077805481E-02 -9.16878276438075E-03 9.81454975983172E-04 -5.57981477329875E-03 5.11433644326014E-02 4.41186148394678E-02 -1.20077701024456E-01 -1.46983501759027E-01 2.16968686707216E-01 -1.09300632384520E-01 1.01700146272020E-01 1.89083246698338E-02 1.91156646540629E-02 4.73902719430986E-02 6.01914769964985E-02 -5.51842674774859E-02 4.01486805794133E-02 3.71178162792689E-02 -2.22493759686402E-01 -1.96145858400156E-01 1.69423885312514E-01 2.09390683284954E-02 1.59736757981557E-02 6.75511309430340E-02 -2.25465271912854E-02 6.78518035970427E-02 1.77670201294003E-02 -1.17250808381443E-01 8.27740778672119E-02 8.01598047890658E-02 -4.94471543255844E-02 -6.80823663363797E-01 -5.25939801713483E-01 7.16502021833258E-01 9.20865177098912E-01 1.02070465383215E+00 1.36407988011090E-02 -1.47563255584141E-01 -1.79938879328704E-01 -6.07337329468051E-01 -5.71037683038502E-01 2.80638977589031E-01 -1.00138371265157E+00 -7.92244457856661E-01 7.00247997626982E-01 3.14575491141769E-01 7.28648518291391E-02 -7.10147523741271E-01 -5.28175217401830E-01 1.19592245279669E+00 8.33935622086688E-01 2.31683953208530E-01 1.54891274092486E+00 -2.73439749727491E-01 -8.74328541625664E-01 -9.05835120489816E-01 -1.09943965674376E+00 -1.35978879621016E+00 -6.69134376796773E-02 -4.06815321817528E-01 1.05420810987067E+00 -1.34045444783811E+00 2.64584780104488E-01 1.07316814546692E+00 9.92441590560222E-01 9.93006258056730E-01 6.08491058285481E-01 -8.23605723518361E-01 -4.35213511248942E-01 -1.25006206822598E+00 1.30133761787822E+00 5.86729842984710E-01 4.81094079280579E-01 -1.44271639601649E+00 -5.93769589625205E-01 4.51915284244393E-01 4.33872046751881E-01 -4.54742013708102E-02 -1.11058501558590E-01 7.89646093542027E-01 -4.27883472801618E-01 1.32911753816618E+00 1.13033019172285E+00 -1.17040827856955E+00 6.98870204521414E-01 -6.28871609565393E-01 -9.95069545931421E-01 -5.28089382960406E-01 -2.53902791740237E-01 1.02625001058514E+00 1.30595481123826E+00 5.00822826473469E-01 -5.31391154736294E-02 1.21341274685908E+00 -8.97275378057145E-01 2.10770373556894E-01 -7.73490324868247E-01 -7.90575593106502E-02 -1.01125793404297E+00 -5.93548765639223E-01 -5.11953797920532E-01 1.05451130636300E+00 -7.65437293491748E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.04095E-04 2.27637E-04 (free atoms) 5.93911662854668E-05 9.57903570638597E-05 6.70153101436474E-06 -4.07324376375366E-05 -7.76060184048794E-05 -3.75313670963271E-05 9.27694647308242E-05 3.00750261227768E-05 4.25685736302497E-05 3.65440633220198E-05 -7.28189725271423E-05 6.64582872784362E-05 8.95802670375138E-05 8.06151707695699E-05 3.63696427154083E-05 -9.30577258352060E-05 7.89965225335392E-05 -5.65898389968189E-05 -6.38748170040745E-05 -1.00119064442419E-05 8.12447866843446E-05 -4.84112079188153E-05 6.66130317471863E-05 -3.78740358945026E-05 -5.30509050372773E-05 7.02476725126446E-05 2.27626770080730E-06 7.78911134910613E-05 -4.57836778359329E-05 5.10729304505205E-05 5.13199500579680E-05 -4.69966726385377E-07 1.13337141302901E-05 7.86002684450747E-05 5.26406795489973E-06 -5.95576257236633E-05 -4.92520967602441E-05 5.84400552797352E-05 7.51316786819364E-05 7.39113207423120E-05 6.21710759973712E-05 2.88159300270634E-05 5.89703606860806E-05 -5.86788444452647E-06 -3.39156570189466E-05 7.51576678622588E-05 6.06734317320906E-05 4.56542761718289E-05 -1.18140202140692E-04 4.53174554667002E-05 1.33555451857959E-04 1.11563533166146E-04 7.66598938338947E-05 -3.15671407887557E-05 -8.04094720647308E-04 -3.64015796803262E-05 -6.10189197999927E-04 -1.00726826082921E-04 -1.26097188249361E-04 -1.54923125679601E-04 -1.02013804978922E-04 3.15941613574026E-04 -1.01632434550668E-04 7.69420989704678E-04 -1.18545202115177E-04 4.31941405539456E-04 1.98742746257323E-04 8.48009759575201E-06 4.58013415474101E-05 1.98477599681877E-04 8.60169474913283E-05 1.50928753318499E-04 5.81890823395620E-04 -2.00482232774175E-04 2.36631243441003E-04 -2.16915435976312E-05 7.88075402565046E-05 2.03719269411000E-04 -1.56983221536713E-04 -1.10353345645008E-04 -1.95301729178320E-04 -5.79826136236189E-04 1.52532100624899E-04 -3.75982978713689E-04 -1.38936628226916E-04 -2.85215196458367E-04 -2.07644076686240E-04 1.59711575170141E-04 2.81978635576725E-04 -1.19813069772004E-04 4.27891204405929E-04 -1.02099161728910E-04 6.15489103763798E-04 5.75742392709330E-05 1.56555808137659E-04 -1.97983651962975E-06 1.04786587263213E-04 -2.69686054787239E-04 -2.91192560316080E-04 -5.47046243684929E-04 -1.96119454037414E-04 -3.60943062857484E-04 -1.06807376559084E-04 -6.18806299866833E-05 -6.63825282666841E-05 -2.70732328242549E-05 7.25780482134077E-05 -3.28377695946237E-04 -6.84232592449409E-04 -1.13852737723293E-05 -2.30013178904825E-04 -1.52896123624615E-04 -1.41923920958958E-04 -9.97395380920075E-05 -1.02787070937288E-05 -8.99601719964774E-05 1.26895577658968E-04 6.65941361001514E-04 1.60503509385499E-04 3.79725000788360E-04 Kinetic energy of ions (ekin) [Ha]= 1.13517108099678E-01 Total energy (etotal) [Ha]= -1.23609468077819E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-8.15939E-03 Relative =-6.60097E-06 --- Iteration: ( 4/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0723721550 -1.236E+03 1.617E-06 1.638E+01 ETOT 2 -1236.0720373481 3.348E-04 3.949E-07 6.958E-01 ETOT 3 -1236.0705550796 1.482E-03 3.204E-06 1.618E+00 ETOT 4 -1236.0726278408 -2.073E-03 1.707E-06 1.648E-02 ETOT 5 -1236.0727857656 -1.579E-04 8.189E-08 2.088E-03 ETOT 6 -1236.0727874273 -1.662E-06 1.972E-08 3.058E-04 ETOT 7 -1236.0727877769 -3.496E-07 1.363E-08 1.816E-04 ETOT 8 -1236.0727879123 -1.355E-07 5.292E-09 4.870E-05 ETOT 9 -1236.0727879492 -3.684E-08 3.931E-09 4.366E-06 ETOT 10 -1236.0727879554 -6.219E-09 2.178E-09 1.545E-06 ETOT 11 -1236.0727879566 -1.219E-09 1.661E-09 4.992E-07 ETOT 12 -1236.0727879569 -2.876E-10 1.160E-09 1.071E-07 ETOT 13 -1236.0727879570 -8.481E-11 7.240E-10 1.720E-08 At SCF step 13 vres2 = 1.72E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57962224E-02 sigma(3 2)= 1.13086625E-06 sigma(2 2)= 1.59000374E-02 sigma(3 1)= 3.36764454E-05 sigma(3 3)= 1.59172156E-02 sigma(2 1)= 2.50924595E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25921391 2 2.00000 5.25384987 3 2.00000 5.26244500 4 2.00000 5.24463313 5 2.00000 5.25047751 6 2.00000 5.26120965 7 2.00000 5.26107453 8 2.00000 5.25356383 9 2.00000 10.76526457 10 2.00000 10.74665046 11 2.00000 10.77081089 12 2.00000 10.75468164 13 2.00000 10.74491678 14 2.00000 10.75099508 15 2.00000 10.76001384 16 2.00000 10.75453835 17 2.00000 5.99203741 18 2.00000 5.97786532 19 2.00000 5.97802682 20 2.00000 5.98191264 21 2.00000 5.95765000 22 2.00000 5.96914112 23 2.00000 5.98369192 24 2.00000 5.98391986 25 2.00000 5.98350190 26 2.00000 5.98568926 27 2.00000 5.98335575 28 2.00000 5.97221136 29 2.00000 5.97682773 30 2.00000 5.98417145 31 2.00000 5.96599742 32 2.00000 5.99900327 33 2.00000 5.95993569 34 2.00000 5.97420052 35 2.00000 5.98451672 36 2.00000 5.97083466 37 2.00000 5.98556894 38 2.00000 5.96921915 39 2.00000 5.95744838 40 2.00000 5.97185805 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.44804985131921E-03 2.88214415479125E-02 2.72322423212807E-02 8.07905169867274E+00 -2.32924577497751E-02 -3.66057605558658E-02 5.32112824751478E-02 8.07500846200510E+00 -1.25183577427684E-02 8.05163380581975E+00 8.04409502075023E+00 4.52248321339108E-02 5.22584006784443E-02 2.42693098232655E-02 8.05157677543029E+00 8.01267927860054E+00 2.37794097567447E-02 8.07419695933550E+00 -4.45067718895607E-02 8.06295629460038E+00 8.11563715665228E+00 8.07673249052333E+00 8.08601232332011E+00 8.02925233929836E+00 4.01697492128253E+00 4.05417694913946E+00 4.03362263246938E+00 1.21223911154464E+01 4.01922946640490E+00 4.04834442689364E+00 4.04841676847713E+00 1.20988325742753E+01 4.03636718333099E+00 1.21225801770762E+01 1.21005444189805E+01 4.01500013016808E+00 4.01809439755113E+00 4.05061591149945E+00 1.21215420875314E+01 1.21211553906059E+01 4.05169844520572E+00 1.21075961376512E+01 4.05072689899462E+00 1.20971902565960E+01 1.20887067231671E+01 1.21215580350230E+01 1.21172090628405E+01 1.21126489540456E+01 3.99357040334520E+00 4.50549498024517E+00 4.42319740380775E-02 3.83712091141360E-02 3.59822845235596E+00 4.02362721978290E+00 4.27355909756000E+00 -1.18664541151825E-02 3.44642241942347E+00 1.20655004990980E+01 3.53491687400537E+00 -5.23574650762716E-02 8.03104106775668E+00 4.59534550140245E+00 4.00332436048382E+00 1.18477982092445E+01 -3.95093674884911E-02 4.56033085821414E+00 4.09945552965977E+00 1.16444001157266E+01 1.50134108292803E-02 6.85124541534823E-02 1.25867097283380E+01 4.07621404297153E+00 3.72327845184650E+00 7.99898090012349E+00 4.49817062632230E+00 1.20920662378448E+01 1.25821533771156E+01 6.77942885695406E-02 8.01121022123652E+00 1.16039027926187E+01 3.97717263556431E+00 1.24095165919189E+01 8.11757218478970E+00 3.52262387704701E+00 3.98678062143633E+00 3.48310861900991E+00 7.99602003629060E+00 5.50341454178344E-02 4.58429682943026E+00 1.20640845245067E+01 3.67635074134693E+00 -3.39137475040203E-02 1.26866062115380E+01 1.21185707492919E+01 4.54149538477315E+00 8.06488200106168E+00 8.10163053988310E+00 3.48618149837188E+00 1.20177245018157E+01 1.24194842345452E+01 -6.60008244569061E-02 1.15934712253495E+01 3.99746974471484E+00 1.25365465944955E+01 8.04326516637542E+00 -9.58711449980464E-03 1.16631232389919E+01 1.20080190153422E+01 4.31125030533543E+00 8.06226139622585E+00 1.16350852974498E+01 1.20480089615967E+01 1.15957634844210E+01 8.03170925052419E+00 8.06237027286234E+00 1.25297399110670E+01 1.21354656305083E+01 1.18152021951501E+01 8.12029033644152E+00 1.26096509203407E+01 Reduced coordinates (xred) -4.61696275845926E-04 1.78660891009280E-03 1.68809622836267E-03 5.00811374266410E-01 -1.44387339143077E-03 -2.26915013467014E-03 3.29850785671227E-03 5.00560738549803E-01 -7.75998988314974E-04 4.99111769769332E-01 4.98644448918843E-01 2.80343673697155E-03 3.23943978041825E-03 1.50442735835982E-03 4.99108234519306E-01 4.96697022217493E-01 1.47405900143894E-03 5.00510434407393E-01 -2.75892498594047E-03 4.99813638178872E-01 5.03079265867092E-01 5.00667609148444E-01 5.01242855599297E-01 4.97724367704740E-01 2.49007780337847E-01 2.51313892415281E-01 2.50039753325375E-01 7.51453460177637E-01 2.49147537067125E-01 2.50952340887910E-01 2.50956825261719E-01 7.49993092572664E-01 2.50209884962108E-01 7.51465179896503E-01 7.50099207910373E-01 2.48885365246472E-01 2.49077175419032E-01 2.51093147676811E-01 7.51400829887257E-01 7.51376858977558E-01 2.51160252729897E-01 7.50536336059828E-01 2.51100027667440E-01 7.49891287137497E-01 7.49365402393392E-01 7.51401818454410E-01 7.51132230535363E-01 7.50849554493967E-01 2.47556960460786E-01 2.79290592134432E-01 2.74189057462833E-03 2.37858831524386E-03 2.23050155310299E-01 2.49420148877900E-01 2.64913146305197E-01 -7.35588211927186E-04 2.13639869201182E-01 7.47926874531328E-01 2.19125541414593E-01 -3.24558067158561E-03 4.97835248980268E-01 2.84860325397399E-01 2.48161597349039E-01 7.34431753194204E-01 -2.44914147926033E-03 2.82689806847868E-01 2.54120660954580E-01 7.21823332981396E-01 9.30664537160133E-04 4.24701036689817E-03 7.80236051413921E-01 2.52679947202217E-01 2.30801864846600E-01 4.95847875064313E-01 2.78836563630774E-01 7.49573654948931E-01 7.79953608300244E-01 4.20249208598368E-03 4.96605956995386E-01 7.19312949238824E-01 2.46540481185303E-01 7.69252047168075E-01 5.03199216096017E-01 2.18363512289123E-01 2.47136069478084E-01 2.15914005661346E-01 4.95664334428547E-01 3.41150509072873E-03 2.84175430585410E-01 7.47839099850901E-01 2.27892868585278E-01 -2.10227525797404E-03 7.86428522622390E-01 7.51216639954744E-01 2.81522216926332E-01 4.99933010567525E-01 5.02211011367106E-01 2.16104490014414E-01 7.44965293921589E-01 7.69869930180597E-01 -4.09131725254461E-03 7.18666308056827E-01 2.47798676268890E-01 7.77126494880037E-01 4.98593007174763E-01 -5.94294499772306E-04 7.22983958441263E-01 7.44363661675627E-01 2.67249582098382E-01 4.99770562206232E-01 7.21245917819785E-01 7.46842593694820E-01 7.18808402631611E-01 4.97876668882323E-01 4.99777311347095E-01 7.76704556191050E-01 7.52263934735815E-01 7.32411162755737E-01 5.03367711275276E-01 7.81658150234761E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24184E-01 4.64205E-02 (free atoms) -4.18516670531935E-03 -4.64196996070250E-03 3.03052337335097E-03 -4.95671368609136E-03 -2.90906450752077E-03 7.32232422720375E-03 -4.94622907537929E-03 -1.61357094881089E-04 7.26932950003236E-03 -1.43121585184716E-03 -1.95736950665979E-03 3.50989021917730E-04 -6.74748408180832E-03 -5.70889564227187E-03 8.81051179397466E-03 1.01530369808322E-03 -4.97801415089597E-03 3.36889162051418E-03 -9.76468006467113E-04 -2.33004662091130E-04 -1.14145569675845E-03 -3.81082177476253E-03 -3.78240996824372E-03 8.68722529683029E-03 1.18521924067270E-02 -1.89834303905764E-02 8.80859280433397E-03 -9.72068350593211E-03 -1.38729195103241E-03 -1.96575077207259E-03 -5.17648136513892E-03 -3.93428266459062E-03 3.41836663822782E-03 -3.95695926211898E-03 -3.13369526640145E-03 1.91363385754642E-02 1.56085084148267E-02 -1.41464093029239E-02 -1.88220793448214E-03 -4.09702290853363E-03 -5.90372958328275E-03 1.56888649125988E-03 -6.11094983719708E-03 -1.34555435566393E-03 9.72330376585745E-03 -7.98427468460440E-03 -7.50498261531693E-03 2.86646236464956E-03 5.04518260334933E-02 1.89680284409958E-02 -5.39611530927091E-02 -6.88756065076425E-02 -6.35713465451000E-02 -3.52431078821133E-03 1.18510897642146E-01 1.56248016027600E-02 7.53245139319998E-02 4.34641503410610E-02 1.79237224395558E-03 7.14397279206497E-02 5.84545157299525E-02 -5.30331457678777E-02 -5.76670348228626E-02 -1.24184177257980E-01 5.37139638284940E-02 -3.40083115198396E-02 -8.74537599573230E-02 -4.40359591196831E-02 -1.91112494608301E-02 -1.07163282993664E-01 2.12992768661168E-03 8.74689653928308E-02 -5.46072168935715E-02 7.61645651415807E-02 4.02708898006243E-02 4.99070118683334E-03 8.74636219024384E-03 -7.33252078224163E-02 9.39261941632920E-02 2.45043386443890E-04 -8.41373746932572E-02 4.69755521459219E-02 -7.17327496522353E-02 2.56878424063887E-02 6.36670956719374E-02 4.58931779566826E-02 8.60539014149363E-02 -9.39027929479589E-02 -5.15509857929764E-02 -6.95773848568173E-02 1.70900488467561E-02 4.46917334290847E-02 -6.19619867329705E-02 -3.34372381006064E-02 -1.93073439974546E-02 7.97254800439458E-03 -5.83963646339322E-02 4.28745205712638E-02 -8.44516399550453E-02 3.10358315595598E-02 8.26158439930259E-02 1.88161719940259E-02 4.72115359311989E-02 5.74916889892708E-02 3.94893190497304E-02 1.69420065537689E-02 -6.55756696515387E-02 -7.52252086286881E-02 8.96916156195228E-02 4.27206161711938E-03 -3.19824933056732E-02 6.69099610881607E-02 7.47803586001215E-03 5.56936915824714E-02 4.57855374199822E-03 6.32356821908748E-02 7.89634055578214E-02 -9.02555807373602E-02 -7.64191469784986E-02 -1.76199524468560E-02 Reduced forces (fred) 6.75147968221910E-02 7.48839128327217E-02 -4.88881767975068E-02 7.99613351116669E-02 4.69288114421537E-02 -1.18123187742445E-01 7.97921981544494E-02 2.60300060756707E-03 -1.17268280760346E-01 2.30882672662347E-02 3.15761387426034E-02 -5.66212869644504E-03 1.08849909434968E-01 9.20954782702416E-02 -1.42130518460274E-01 -1.63788034540614E-02 8.03049526195844E-02 -5.43467080978894E-02 1.57523089764154E-02 3.75881381253259E-03 1.84138780780773E-02 6.14758923513515E-02 6.10175552098393E-02 -1.40141669893013E-01 -1.91198683010795E-01 3.06239281742105E-01 -1.42099561462664E-01 1.56813340563396E-01 2.23796901776860E-02 3.17113446904903E-02 8.35066109020246E-02 6.34675542083659E-02 -5.51448353897999E-02 6.38333713866397E-02 5.05525380732979E-02 -3.08705985164463E-01 -2.51795292403787E-01 2.28208818692105E-01 3.03636378718589E-02 6.60928676733327E-02 9.52385248601652E-02 -2.53091597426365E-02 9.85813865250751E-02 2.17063824053652E-02 -1.56855610400881E-01 1.28801723099462E-01 1.21069819222060E-01 -4.62415568540668E-02 -8.13885090797096E-01 -3.05990818641393E-01 8.70497292907093E-01 1.11109614187132E+00 1.02552821617604E+00 5.68539185074560E-02 -1.91180895264109E+00 -2.52058132895065E-01 -1.21512943496027E+00 -7.01160428232447E-01 -2.89144152194916E-02 -1.15246035706652E+00 -9.42983883492920E-01 8.55526748028711E-01 9.30280300293724E-01 2.00332987583197E+00 -8.66509654152131E-01 5.48619542349280E-01 1.41079752626121E+00 7.10384804757461E-01 3.08301249440361E-01 1.72875008035412E+00 -3.43598344182502E-02 -1.41104281921157E+00 8.80919545906947E-01 -1.22868107835431E+00 -6.49646987605604E-01 -8.05096189361014E-02 -1.41095661842351E-01 1.18287677807033E+00 -1.51521035163459E+00 -3.95302161497025E-03 1.35729784678538E+00 -7.57806099984289E-01 1.15718736176322E+00 -4.14394355824221E-01 -1.02707283394147E+00 -7.40345320374436E-01 -1.38821511277003E+00 1.51483284497599E+00 8.31616653972897E-01 1.12241717780486E+00 -2.75695392038634E-01 -7.20963706956072E-01 9.99566143842908E-01 5.39407028587025E-01 3.11464631864606E-01 -1.28612549169840E-01 9.42045794353529E-01 -6.91648564808327E-01 1.36236755052524E+00 -5.00667717557868E-01 -1.33275262712799E+00 -3.03541081776603E-01 -7.61612972789632E-01 -9.27451634397686E-01 -6.37038746604907E-01 -2.73307184821124E-01 1.05786180688468E+00 1.21352744922147E+00 -1.44689844672366E+00 -6.89165790517029E-02 5.15939194167617E-01 -1.07938649672096E+00 -1.20635116177350E-01 -8.98446474471177E-01 -7.38608871272916E-02 -1.02011330387466E+00 -1.27383176298536E+00 1.45599628989851E+00 1.23278797354018E+00 2.84243757352404E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.14399E-04 2.85834E-04 (free atoms) 5.84684720311562E-05 9.32955079204198E-05 7.61226006098092E-06 -4.14826033597502E-05 -7.71743506306171E-05 -3.47279508762047E-05 8.98545828176603E-05 2.94563514637356E-05 4.37523037946273E-05 3.64619118154431E-05 -7.20969321373359E-05 6.55067208378389E-05 8.64816623441671E-05 7.81198653915489E-05 3.78106850795095E-05 -9.07962900635690E-05 7.66350324117649E-05 -5.51616395559835E-05 -6.23362745953246E-05 -9.88690724643402E-06 7.98613759168249E-05 -4.87343466470096E-05 6.46990606259703E-05 -3.49614342295364E-05 -5.03916686922836E-05 6.65409798992680E-05 3.54056198583774E-06 7.54372968842722E-05 -4.52716703091883E-05 4.99567441927169E-05 4.99908579530767E-05 -1.23965705933586E-06 1.17948441114004E-05 7.68673123055237E-05 4.69965963443073E-06 -5.59960846052757E-05 -4.60404272208253E-05 5.54293093898131E-05 7.35664686992236E-05 7.26025743420036E-05 6.03012461386171E-05 2.86100901113082E-05 5.72454757938907E-05 -6.01163048109234E-06 -3.19866484653053E-05 7.30146091138638E-05 5.87463158722122E-05 4.54685261409610E-05 -6.21956700713446E-06 1.56428595795555E-04 1.57829719858807E-05 -3.46934368631310E-05 -1.10738368810889E-04 -3.37999357714642E-05 -9.14399485482970E-04 -7.78037607559426E-06 -5.97030551425007E-04 -7.85643001190384E-06 -1.97582676728142E-04 9.91171826951998E-06 2.48677074749121E-05 2.21398439897702E-04 -1.41766200127911E-04 8.89581568990066E-04 -3.76989677380609E-06 5.96516866364829E-04 3.42778752116512E-06 -1.53612101750943E-04 8.41851783842043E-06 -5.47875960415936E-05 1.51658213582473E-04 2.61258449003876E-04 8.29514740252140E-04 -1.54183522104543E-05 5.25834501434402E-04 -1.07767813453565E-05 1.70647323096247E-04 2.49338716696987E-05 6.10043195634013E-05 -1.75049774901002E-04 -3.33283887961295E-04 -8.39034494528994E-04 -1.10941039569589E-05 -5.51618992599210E-04 -6.36523960397213E-06 -2.39630053402733E-04 1.32553077399877E-06 -4.89015982949459E-05 2.08205348297549E-04 -1.79712542386757E-04 7.40736841853440E-04 -6.25023483289710E-06 6.23390158485059E-04 -1.18316334514002E-05 1.90078419417849E-04 1.45038226036620E-05 -2.10067762752619E-05 -2.20890674971107E-04 -4.88114439187882E-04 -8.22405792968663E-04 -4.17709513655817E-07 -5.49907159736808E-04 -5.39323080766739E-06 1.26797637261959E-04 1.72367094623055E-05 1.43326842436269E-05 -1.16903263578973E-04 -5.36769244091745E-04 -8.81005649900376E-04 -2.86300261298438E-06 -4.97461026953201E-04 -7.04662469601451E-06 -2.02271718815519E-04 2.52868848400208E-05 3.15362133939457E-06 9.62638336554914E-05 2.03088845103484E-04 8.63938949318875E-04 -1.28901263853755E-05 5.79424760917881E-04 Kinetic energy of ions (ekin) [Ha]= 1.64593160044264E-01 Total energy (etotal) [Ha]= -1.23607278795699E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 2.18928E-02 Relative = 1.77114E-05 --- Iteration: ( 5/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0264238346 -1.236E+03 1.477E-06 2.783E+01 ETOT 2 -1236.0263778815 4.595E-05 1.071E-07 5.533E-01 ETOT 3 -1236.0255298600 8.480E-04 3.052E-06 1.015E+00 ETOT 4 -1236.0266782783 -1.148E-03 1.112E-06 3.507E-02 ETOT 5 -1236.0268162176 -1.379E-04 2.492E-08 3.419E-03 ETOT 6 -1236.0268187401 -2.522E-06 1.637E-08 7.894E-04 ETOT 7 -1236.0268194808 -7.407E-07 9.352E-09 2.752E-04 ETOT 8 -1236.0268197290 -2.482E-07 7.221E-09 7.770E-05 ETOT 9 -1236.0268197986 -6.954E-08 4.235E-09 1.122E-05 ETOT 10 -1236.0268198097 -1.108E-08 3.060E-09 2.468E-06 ETOT 11 -1236.0268198112 -1.559E-09 1.524E-09 8.519E-07 ETOT 12 -1236.0268198119 -6.739E-10 1.585E-09 1.167E-07 ETOT 13 -1236.0268198120 -1.005E-10 5.818E-10 3.734E-08 At SCF step 13 vres2 = 3.73E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58642212E-02 sigma(3 2)= -4.92313301E-06 sigma(2 2)= 1.58944609E-02 sigma(3 1)= 2.61576254E-05 sigma(3 3)= 1.59124100E-02 sigma(2 1)= 2.19958999E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24899988 2 2.00000 5.25102001 3 2.00000 5.26264092 4 2.00000 5.23552827 5 2.00000 5.25838970 6 2.00000 5.24199747 7 2.00000 5.24895650 8 2.00000 5.25064870 9 2.00000 10.76095832 10 2.00000 10.77635443 11 2.00000 10.76447715 12 2.00000 10.76489515 13 2.00000 10.75014373 14 2.00000 10.76275732 15 2.00000 10.75222860 16 2.00000 10.77272847 17 2.00000 5.99164283 18 2.00000 5.98542488 19 2.00000 5.98083057 20 2.00000 5.97065959 21 2.00000 5.94869479 22 2.00000 5.98574341 23 2.00000 5.98728089 24 2.00000 5.97994892 25 2.00000 5.97886582 26 2.00000 5.98797136 27 2.00000 5.97271275 28 2.00000 5.97822360 29 2.00000 5.97794398 30 2.00000 5.98984709 31 2.00000 5.96839224 32 2.00000 5.99330125 33 2.00000 5.95832790 34 2.00000 5.97196658 35 2.00000 5.98865851 36 2.00000 5.98227157 37 2.00000 5.97593610 38 2.00000 5.97288595 39 2.00000 5.96699666 40 2.00000 5.98827819 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -1.69595664380099E-03 3.79736935830577E-02 2.80618681869970E-02 8.07487181021185E+00 -3.09676760342158E-02 -3.98961689923207E-02 6.20035591367001E-02 8.07791169622041E+00 -8.07537089935658E-03 8.05524553719377E+00 8.03694470783858E+00 5.17157309799113E-02 6.06993160517815E-02 3.19062767093699E-02 8.05544433121588E+00 8.00374186388302E+00 3.12771763220587E-02 8.06879837860402E+00 -5.06524676799880E-02 8.06197853466842E+00 8.12353209390970E+00 8.07185560315630E+00 8.09234812246775E+00 8.02594781796896E+00 4.01211724784760E+00 4.06057277353011E+00 4.03406126760559E+00 1.21297594265535E+01 4.01474253109383E+00 4.05326317719178E+00 4.05331588363752E+00 1.20986611588705E+01 4.03757707656633E+00 1.21301398120761E+01 1.21009784118990E+01 4.00965033628395E+00 4.01370650196966E+00 4.05595290251185E+00 1.21287913224258E+01 1.21283134601100E+01 4.05759952982750E+00 1.21104403436167E+01 4.05632591593360E+00 1.20965820232859E+01 1.20856427504492E+01 1.21287024521073E+01 1.21229463060632E+01 1.21171801799119E+01 4.00019135570338E+00 4.52653495112608E+00 3.81764515766650E-02 2.51582416553971E-02 3.57644339523891E+00 4.02014378520514E+00 4.18481066793328E+00 -1.07226820900241E-02 3.39390712263852E+00 1.20707930553675E+01 3.51241892022165E+00 -4.07365365400273E-02 8.04191665136100E+00 4.60977166442775E+00 3.98597883331051E+00 1.19348891727592E+01 -3.23348261484013E-02 4.62486276842456E+00 4.08708475668362E+00 1.16203651923709E+01 1.33827623252130E-02 4.66403515144622E-02 1.26045951457099E+01 4.11131062337163E+00 3.81483739185239E+00 8.00914200223463E+00 4.56455887982580E+00 1.20917129032442E+01 1.26033317901404E+01 5.90537346517493E-02 8.03148102521039E+00 1.15838010591942E+01 3.93284887996315E+00 1.23160969846928E+01 8.10592349935469E+00 3.46167306286512E+00 3.99490456301758E+00 3.46406511003956E+00 8.00943565573647E+00 3.63744489753706E-02 4.59862627420119E+00 1.20412213487828E+01 3.76484651405651E+00 -2.82209677541481E-02 1.27433767920479E+01 1.21127912637711E+01 4.56075298200635E+00 8.06749480955363E+00 8.09116391969405E+00 3.46891100811663E+00 1.19553878662772E+01 1.23262416956627E+01 -5.36038864804042E-02 1.15317290116797E+01 4.00362020921999E+00 1.25596454196687E+01 8.05057978854120E+00 -5.47317074397718E-03 1.16406703341378E+01 1.19411228268332E+01 4.21890968846969E+00 8.06254333463688E+00 1.15730551065358E+01 1.20568485059682E+01 1.15735448964633E+01 8.04242693246030E+00 8.06352192352210E+00 1.25499949040427E+01 1.21618328005574E+01 1.19059753996000E+01 8.10781062697990E+00 1.26750160556936E+01 Reduced coordinates (xred) -1.05130454557898E-04 2.35394677229593E-03 1.73952380741933E-03 5.00552267658053E-01 -1.91965158424230E-03 -2.47311887164821E-03 3.84353124832219E-03 5.00740706790064E-01 -5.00583205635650E-04 4.99335656955646E-01 4.98201209022716E-01 3.20580029305868E-03 3.76268267894828E-03 1.97783438979215E-03 4.99347979974624E-01 4.96143001880204E-01 1.93883716075194E-03 5.00175782428911E-01 -3.13988979089807E-03 4.99753027934813E-01 5.03568664193171E-01 5.00365296357844E-01 5.01635604698640E-01 4.97519524125321E-01 2.48706658597397E-01 2.51710362412270E-01 2.50066943826632E-01 7.51910213537953E-01 2.48869396968115E-01 2.51257248714763E-01 2.51260515928356E-01 7.49982466723538E-01 2.50284884889885E-01 7.51933793210848E-01 7.50126110645744E-01 2.48553737510064E-01 2.48805174682033E-01 2.51423981777527E-01 7.51850201846399E-01 7.51820579696172E-01 2.51526054362233E-01 7.50712645204938E-01 2.51447104462136E-01 7.49853583435220E-01 7.49175470153222E-01 7.51844692874799E-01 7.51487875822705E-01 7.51130440114938E-01 2.47967385888562E-01 2.80594836385415E-01 2.36651551343156E-03 1.55953124791063E-03 2.21699723997295E-01 2.49204214666421E-01 2.59411730462958E-01 -6.64687063979191E-04 2.10384504718591E-01 7.48254954172056E-01 2.17730918434961E-01 -2.52521231555141E-03 4.98509414238020E-01 2.85754587100326E-01 2.47086367529373E-01 7.39830424566880E-01 -2.00439968996693E-03 2.86690067750002E-01 2.53353810580799E-01 7.20333434977882E-01 8.29582461103911E-04 2.89118319939246E-03 7.81344748422859E-01 2.54855544947818E-01 2.36477501082255E-01 4.96477750413815E-01 2.82951897176379E-01 7.49551752132429E-01 7.81266434424810E-01 3.66067492938128E-03 4.97862521450507E-01 7.18066865277866E-01 2.43792901174284E-01 7.63461070253545E-01 5.02477127120888E-01 2.14585239522518E-01 2.47639663525939E-01 2.14733519850138E-01 4.96495953665793E-01 2.25481138863500E-03 2.85063696831978E-01 7.46421837171887E-01 2.33378622507948E-01 -1.74938621155317E-03 7.89947667381391E-01 7.50858376114608E-01 2.82715973829387E-01 5.00094975642183E-01 5.01562197293832E-01 2.15033911649331E-01 7.41101115639829E-01 7.64089929534542E-01 -3.32284493967064E-03 7.14838977321546E-01 2.48179936681137E-01 7.78558365204725E-01 4.99046432417689E-01 -3.39275729890051E-04 7.21592127994368E-01 7.40216841807413E-01 2.61525490588888E-01 4.99788039252841E-01 7.17400735697391E-01 7.47390547158873E-01 7.17431097226919E-01 4.98541045992357E-01 4.99848700882785E-01 7.77960140540086E-01 7.53898406102054E-01 7.38038092123521E-01 5.02594108050661E-01 7.85710061831089E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27752E-01 4.31224E-02 (free atoms) -2.03164982939061E-03 -6.28726609613265E-03 -6.62561203410803E-04 -2.11406066020305E-03 -2.24278099516821E-03 3.38014305162032E-03 -2.39081605234020E-03 -4.74587735968495E-04 4.00861840276046E-03 5.26230500531048E-04 -2.16057698477973E-03 -4.83753993223131E-03 -4.43384626355037E-03 -6.92116852727280E-03 6.47480521178243E-03 4.18104622475928E-03 -5.98401156093786E-03 3.54196692737284E-04 1.14674853337525E-03 -8.19497551012384E-04 -6.83235645824771E-03 -4.05505445726001E-04 -4.50162780971504E-03 5.76319924132290E-03 1.46864152799102E-02 -1.98084398331407E-02 7.73601965569979E-03 -9.86990764989824E-03 -4.36987839215707E-04 -4.93089827418084E-03 -3.47530234009472E-03 -2.80604569682235E-03 -1.99118548422824E-04 -2.60706842697915E-03 -4.07251101677632E-03 1.89064019517436E-02 1.82086931192727E-02 -1.50563064247382E-02 -5.51082329551927E-03 -6.52841203828686E-03 -8.74197490854933E-03 7.61971617953031E-04 -4.04583441319825E-03 -1.74464840280064E-03 8.96059673427564E-03 -5.81322712559633E-03 -8.87843145766458E-03 -1.79173964197044E-03 4.47993101905892E-02 -6.78840247566585E-03 -4.94061494116897E-02 -4.31145016587802E-02 -4.15985593083469E-02 -1.33667442454323E-02 -1.93380130624814E-02 1.46810386469671E-02 8.30418686280067E-03 3.80770398622850E-02 2.49617626899083E-02 5.85692640893710E-02 4.24662114362266E-02 -4.26095365044877E-02 -8.08207319343064E-02 -5.21152519240363E-03 4.56233047618318E-02 -5.37340251352016E-02 -7.32935042458806E-02 -1.77694347933796E-02 -2.03688991447912E-02 -7.77309000505561E-02 -1.80306722356140E-02 8.90902152434452E-02 -1.27752059887752E-01 7.24335356367505E-02 -4.48708067735344E-02 8.01352744079701E-03 -1.71190464790658E-02 -7.32131485016909E-02 6.66607845959850E-02 2.56540674193049E-02 -7.42626088786368E-02 1.23881698635772E-01 -6.20531638299293E-02 6.75923237418682E-02 5.52693846753238E-02 3.72862921376334E-02 7.47437826604832E-02 -6.39205526350940E-02 -4.60618813163823E-02 -8.66134283116352E-02 -1.04756434838723E-01 3.86526583605526E-02 6.07258063422982E-03 -2.33146245102578E-02 -3.95910846170747E-02 1.25566694303107E-03 -3.97967096424801E-02 4.69184607921098E-02 -3.19354944006272E-02 1.23487550056018E-01 7.66605291233422E-02 6.93039996451822E-02 4.04369230757034E-02 3.31371285596743E-02 2.59248015069003E-02 1.26855283647519E-02 -4.50937626023439E-02 -9.05985630515345E-03 3.39265353819601E-02 3.58890237858637E-03 4.00492160666319E-02 5.79145375929342E-02 3.01360387172432E-02 3.84108726251283E-02 6.20652184674220E-03 4.42892720399417E-02 9.07080061066320E-02 -7.06302308432643E-02 -6.63705842608610E-02 -6.39539382889169E-02 Reduced forces (fred) 3.27744233630663E-02 1.01425707250305E-01 1.06883878660536E-02 3.41038687328716E-02 3.61803755661625E-02 -5.45282153444524E-02 3.85684660560407E-02 7.65601392352938E-03 -6.46667327865538E-02 -8.48911114576081E-03 3.48542666079952E-02 7.80388330120079E-02 7.15264768889515E-02 1.11651773941776E-01 -1.04451074262141E-01 -6.74483255374343E-02 9.65336277297783E-02 -5.71387460261872E-03 -1.84992617232119E-02 1.32200733085642E-02 1.10219064275047E-01 6.54158357507860E-03 7.26199237310535E-02 -9.29714998757810E-02 -2.36920154795554E-01 3.19548272473662E-01 -1.24796891508099E-01 1.59220613312659E-01 7.04945519635292E-03 7.95448828141264E-02 5.60633178814500E-02 4.52669196794368E-02 3.21216555680086E-03 4.20570332181344E-02 6.56974436655820E-02 -3.04996664717862E-01 -2.93741277923961E-01 2.42887211127539E-01 8.89001899606744E-02 1.05315855584981E-01 1.41024886541613E-01 -1.22920692513847E-02 6.52670986883579E-02 2.81445377770818E-02 -1.44551677511743E-01 9.37785459697565E-02 1.43226193403981E-01 2.89042101314980E-02 -7.22699127240892E-01 1.09510001909677E-01 7.97016313605245E-01 6.95519921794954E-01 6.71064852979278E-01 2.15631320195091E-01 3.11959382931839E-01 -2.36833419354340E-01 -1.33962522473215E-01 -6.14255964194974E-01 -4.02681292047674E-01 -9.44834995459851E-01 -6.85061752326605E-01 6.87373861627025E-01 1.30379401342129E+00 8.40719353070578E-02 -7.35991746144059E-01 8.66833281654144E-01 1.18236533834067E+00 2.86655195406046E-01 3.28589560244852E-01 1.25394907616204E+00 2.90869458319967E-01 -1.43719670075782E+00 2.06088669203437E+00 -1.16849238894415E+00 7.23852504778971E-01 -1.29273626378326E-01 2.76163179678067E-01 1.18106904547483E+00 -1.07536680015291E+00 -4.13849500254254E-01 1.19799886192214E+00 -1.99845031328181E+00 1.00103700596369E+00 -1.09039432010481E+00 -8.91601587124178E-01 -6.01499680938775E-01 -1.20576112144605E+00 1.03116158274781E+00 7.43066830377578E-01 1.39724135889283E+00 1.68992298561589E+00 -6.23541798832871E-01 -9.79624174074837E-02 3.76109781910257E-01 6.38680421139403E-01 -2.02563253758407E-02 6.41997548697107E-01 -7.56885106527079E-01 5.15181011340393E-01 -1.99209193782068E+00 -1.23668193227901E+00 -1.11800694798193E+00 -6.52325424002998E-01 -5.34565683879136E-01 -4.18216962342111E-01 -2.04641996468099E-01 7.27449211563258E-01 1.46152925498342E-01 -5.47300335798482E-01 -5.78959052209242E-02 -6.46070963479185E-01 -9.34272996501756E-01 -4.86152326604897E-01 -6.19641329400930E-01 -1.00123147047571E-01 -7.14471229874519E-01 -1.46329478217714E+00 1.13940161065187E+00 1.07068531001329E+00 1.03170015762268E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.92496E-04 3.13470E-04 (free atoms) 5.53358425103586E-05 8.84390875486765E-05 8.68969301912720E-06 -4.17704900442689E-05 -7.54926085739469E-05 -3.06932168167249E-05 8.48656871750203E-05 2.83098788374722E-05 4.47897696872789E-05 3.49786219658442E-05 -7.01829256728095E-05 6.34325191674672E-05 8.10844916588101E-05 7.34388603969478E-05 3.94729193021055E-05 -8.70489790201850E-05 7.22224964006349E-05 -5.20440157449816E-05 -6.01846072594954E-05 -9.59031315778774E-06 7.68477283047551E-05 -4.83511585366987E-05 6.11125033724994E-05 -3.05648569528839E-05 -4.59019614450969E-05 6.00036656455198E-05 5.41057529952622E-06 7.06838838618679E-05 -4.39791634431835E-05 4.77649192393072E-05 4.71618580068897E-05 -2.17744552275362E-06 1.22489515698158E-05 7.32900778022536E-05 3.83512120329645E-06 -4.97727356123138E-05 -4.08347074294046E-05 5.02871018267119E-05 7.05257883207111E-05 6.93520538386523E-05 5.68498922678032E-05 2.79661249558629E-05 5.38745602426250E-05 -6.10996953088258E-06 -2.86646442311122E-05 6.87207147912971E-05 5.50453096128053E-05 4.46010499240372E-05 1.49068450334103E-04 2.37136333736549E-04 -1.49421843020510E-04 -2.44253160611481E-04 -3.19056741984098E-04 -3.99034394079811E-05 -6.68024617621349E-04 3.73147274930486E-05 -3.86592716506625E-04 1.24406280790836E-04 -2.16625111999608E-04 2.33002937171404E-04 2.03995194705316E-04 5.20732324072595E-05 -2.65836806145079E-04 6.42349807207879E-04 1.59932003834025E-04 5.73044422636744E-04 -2.67123553253106E-04 -3.08326025090765E-04 -4.79024334172621E-05 -3.92860743552880E-04 1.78161835524538E-04 4.88998082193100E-04 8.02408228895773E-04 2.26659485134730E-04 7.15477650781051E-04 4.90305156709767E-06 2.21381105327687E-04 -2.08040239129376E-04 3.55075656372636E-04 -1.95822802225322E-04 -5.73498006355550E-04 -8.33344185701823E-04 -2.33764292810182E-04 -5.52010710613543E-04 1.85857325825916E-04 -1.09096966086277E-04 2.74980568273341E-04 -3.39308878782621E-04 5.36095719836548E-05 -3.39632864226343E-04 8.92496192629538E-04 1.30367707237432E-04 4.50495906781838E-04 -1.12378914629662E-04 1.55680212781495E-04 3.88488444387036E-05 -1.99905578281330E-04 -9.68407187896508E-05 -7.49865487415762E-04 -8.58291923813530E-04 2.59282372795940E-04 -5.71236582019306E-04 1.39052692835005E-04 3.21706983838263E-04 1.37493497612331E-04 6.85139491093748E-05 -3.28930644174494E-04 -7.78934691913547E-04 -7.51322666442225E-04 9.90188431302760E-06 -6.59063059747498E-04 1.98270202613952E-04 -2.04382575864258E-04 1.97833321111948E-04 1.89049424755003E-05 3.03558514085738E-04 3.89547003918398E-04 7.35077767230437E-04 -2.49719765679688E-04 6.08605463634955E-04 Kinetic energy of ions (ekin) [Ha]= 1.91342348375263E-01 Total energy (etotal) [Ha]= -1.23602681981199E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 4.59681E-02 Relative = 3.71896E-05 --- Iteration: ( 6/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0331211277 -1.236E+03 1.079E-06 5.277E+01 ETOT 2 -1236.0328795770 2.416E-04 1.697E-07 1.102E+00 ETOT 3 -1236.0305313788 2.348E-03 4.091E-06 2.896E+00 ETOT 4 -1236.0336235872 -3.092E-03 3.416E-06 3.929E-02 ETOT 5 -1236.0339027556 -2.792E-04 7.615E-08 1.052E-02 ETOT 6 -1236.0339091851 -6.430E-06 2.375E-08 2.529E-03 ETOT 7 -1236.0339105951 -1.410E-06 3.243E-08 1.012E-03 ETOT 8 -1236.0339110836 -4.884E-07 1.001E-08 1.841E-04 ETOT 9 -1236.0339112521 -1.685E-07 8.952E-09 4.414E-05 ETOT 10 -1236.0339112855 -3.343E-08 4.966E-09 7.142E-06 ETOT 11 -1236.0339112902 -4.680E-09 4.692E-09 1.666E-06 ETOT 12 -1236.0339112920 -1.761E-09 2.558E-09 3.355E-07 ETOT 13 -1236.0339112923 -3.567E-10 2.284E-09 6.417E-08 At SCF step 13 vres2 = 6.42E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58582834E-02 sigma(3 2)= -1.40387190E-05 sigma(2 2)= 1.58885390E-02 sigma(3 1)= 2.05119064E-05 sigma(3 3)= 1.59184761E-02 sigma(2 1)= 1.04981686E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24853261 2 2.00000 5.23791420 3 2.00000 5.26579795 4 2.00000 5.24007547 5 2.00000 5.24521827 6 2.00000 5.24328544 7 2.00000 5.25791906 8 2.00000 5.24719648 9 2.00000 10.75862031 10 2.00000 10.77347905 11 2.00000 10.75112807 12 2.00000 10.77819749 13 2.00000 10.75039758 14 2.00000 10.77282538 15 2.00000 10.76153676 16 2.00000 10.76792519 17 2.00000 5.99936347 18 2.00000 5.98129747 19 2.00000 5.97547504 20 2.00000 5.97938196 21 2.00000 5.95136523 22 2.00000 5.97391198 23 2.00000 5.98812196 24 2.00000 5.97034030 25 2.00000 6.00139017 26 2.00000 5.99204885 27 2.00000 5.96679486 28 2.00000 5.98342889 29 2.00000 5.98482210 30 2.00000 5.99086330 31 2.00000 5.97105099 32 2.00000 5.99398747 33 2.00000 5.95197109 34 2.00000 5.98002757 35 2.00000 5.99914520 36 2.00000 5.97311445 37 2.00000 5.99819389 38 2.00000 5.97075171 39 2.00000 5.96833644 40 2.00000 5.98434276 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.61911865075251E-03 4.65092590576478E-02 2.89701809251061E-02 8.07069760066389E+00 -3.83909794645644E-02 -4.27444039192107E-02 7.01844199101519E-02 8.08067043777260E+00 -3.56040380531267E-03 8.05862953021292E+00 8.03005843561567E+00 5.79113359674043E-02 6.84752990102064E-02 3.89570819026551E-02 8.05947135929071E+00 7.99526948279651E+00 3.82239090368717E-02 8.06378815618651E+00 -5.65436933414598E-02 8.06103823196882E+00 8.13100670231323E+00 8.06706225881599E+00 8.09823482399461E+00 8.02313936790778E+00 4.00779452899351E+00 4.06617768226856E+00 4.03470474752929E+00 1.21365278922188E+01 4.01043363371626E+00 4.05789741074150E+00 4.05784914007850E+00 1.20983970851707E+01 4.03881697364495E+00 1.21372381926366E+01 1.21013114432212E+01 4.00504558304562E+00 4.00992745606524E+00 4.06067333186479E+00 1.21356472451956E+01 1.21350258013736E+01 4.06306842365928E+00 1.21131893626424E+01 4.06150181104314E+00 1.20959682626899E+01 1.20829737943209E+01 1.21353021779812E+01 1.21282181247631E+01 1.21215691640304E+01 4.02338409341202E+00 4.55292224699248E+00 1.43476054339755E-02 -1.04794230081601E-02 3.53441710395915E+00 4.01564653190131E+00 4.13995417403573E+00 -4.40350861657282E-03 3.36910387612214E+00 1.20903817552562E+01 3.49159185160545E+00 -5.75687764199083E-03 8.07184010669775E+00 4.60576014788390E+00 3.95015699925480E+00 1.19762681706860E+01 -7.52296672168608E-03 4.67493974274149E+00 4.04603081900915E+00 1.15827349107084E+01 5.43292414582785E-03 -1.00596945570937E-02 1.26223420954429E+01 4.17401365941015E+00 3.88376009762566E+00 8.04431279715043E+00 4.64126615647851E+00 1.20930468481582E+01 1.26264295981811E+01 2.61862407436654E-02 8.08222535251105E+00 1.15647382321737E+01 3.86247303429320E+00 1.22428477547785E+01 8.07081932622767E+00 3.41222173492431E+00 4.02395208660151E+00 3.46128922579265E+00 8.05101614994526E+00 -1.28276303386897E-02 4.59501874382699E+00 1.19961579516614E+01 3.85484997987284E+00 -7.84020605653395E-03 1.27767053928944E+01 1.20960949663660E+01 4.57263142732945E+00 8.07265176994943E+00 8.06164942422683E+00 3.46681335461395E+00 1.18677514043326E+01 1.22478258497825E+01 -1.41443498977181E-02 1.14792239089457E+01 4.02528028328184E+00 1.26008879912631E+01 8.07076386589789E+00 4.11567532207034E-03 1.15973371101570E+01 1.18522320769595E+01 4.16098577204699E+00 8.06424177308845E+00 1.15032726855003E+01 1.20876630021195E+01 1.15548869692482E+01 8.07127591474659E+00 8.06615126135744E+00 1.25904516138842E+01 1.22133750312919E+01 1.19622177485962E+01 8.07034638330558E+00 1.27313720130677E+01 Reduced coordinates (xred) 2.24345115332573E-04 2.88305692468828E-03 1.79582909764428E-03 5.00293513079155E-01 -2.37981385714374E-03 -2.64967776756463E-03 4.35065365320885E-03 5.00911718091826E-01 -2.20705447766218E-04 4.99545426896183E-01 4.97774336713421E-01 3.58985891329352E-03 4.24470716114348E-03 2.41490591380703E-03 4.99597610938701E-01 4.95617808457324E-01 2.36945734828440E-03 4.99865204347735E-01 -3.50508027731616E-03 4.99694739622672E-01 5.04032006803950E-01 5.00068162305986E-01 5.02000514739017E-01 4.97345431448711E-01 2.48438698092795E-01 2.52057804433022E-01 2.50106832427042E-01 7.52329783150572E-01 2.48602293241376E-01 2.51544519666761E-01 2.51541527422376E-01 7.49966097090389E-01 2.50361744722333E-01 7.52373813878639E-01 7.50146754884744E-01 2.48268294009582E-01 2.48570915855206E-01 2.51716595910911E-01 7.52275192827054E-01 7.52236670219931E-01 2.51865064971122E-01 7.50883053818160E-01 2.51767952408101E-01 7.49815537102676E-01 7.49010024549416E-01 7.52253802496569E-01 7.51814669964700E-01 7.51402508329127E-01 2.49405077746230E-01 2.82230555328543E-01 8.89392005747646E-04 -6.49607705703647E-04 2.19094561228675E-01 2.48925434966585E-01 2.56631126601085E-01 -2.72968571574089E-04 2.08846979222105E-01 7.49469235758215E-01 2.16439871757127E-01 -3.56862403027158E-04 5.00364335749719E-01 2.85505917678697E-01 2.44865812121227E-01 7.42395462344880E-01 -4.66340288807308E-04 2.89794283351306E-01 2.50808922924099E-01 7.18000775926261E-01 3.36780888307003E-04 -6.23589208702129E-04 7.82444861977803E-01 2.58742435986563E-01 2.40749942487989E-01 4.98657948634198E-01 2.87706895419922E-01 7.49634441884948E-01 7.82698241698592E-01 1.62325576105183E-03 5.01008105516498E-01 7.16885181962343E-01 2.39430381252432E-01 7.58920432457730E-01 5.00301058710642E-01 2.11519807039964E-01 2.49440287008457E-01 2.14561445891913E-01 4.99073481972835E-01 -7.95170450457272E-04 2.84840070060941E-01 7.43628407610693E-01 2.38957836639184E-01 -4.86005600180779E-04 7.92013670052847E-01 7.49823391321777E-01 2.83452305362874E-01 5.00414649846432E-01 4.99732626746816E-01 2.14903880455993E-01 7.35668629429906E-01 7.59229018996493E-01 -8.76792422499939E-04 7.11584244756766E-01 2.49522620434406E-01 7.81114946067040E-01 5.00297620786859E-01 2.55126107735923E-04 7.18905949930080E-01 7.34706603692322E-01 2.57934851827248E-01 4.99893323551885E-01 7.13075001504580E-01 7.49300703293586E-01 7.16274513197249E-01 5.00329362122003E-01 5.00011690592944E-01 7.80468006711723E-01 7.57093451309049E-01 7.41524492402083E-01 5.00271741508129E-01 7.89203504565868E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.07139E-01 3.19316E-02 (free atoms) -5.54592862621769E-04 -6.08459449585689E-03 -6.10070437710318E-03 -5.75737744015345E-04 1.08697186266539E-03 -2.21196830335521E-03 -3.03198385344252E-03 -1.99147732070386E-04 -6.64145984800611E-03 1.60997222406239E-03 -3.88805840567177E-04 -1.29208735687929E-02 -3.98048213696277E-03 -5.40409296741320E-03 -1.68784467125762E-03 5.52214168295279E-03 -5.35611721880409E-03 -7.30662212651318E-03 1.78390209122519E-03 -4.96732335388679E-04 -1.45610519512410E-02 1.36976994726385E-03 -3.77336883773741E-03 -2.77422955818092E-03 1.32798511405269E-02 -1.38037732632284E-02 3.90258731275976E-03 -1.38624249738471E-02 3.69362449508377E-03 -9.45584860798314E-03 -1.43632718179983E-03 1.20430732189355E-03 -7.19921522151789E-03 -6.50113567474628E-03 -3.59022915926777E-03 1.17915566921454E-02 1.45634125881892E-02 -1.15184959620725E-02 -1.33086590939359E-02 -1.54686180157324E-02 -1.16144568124965E-02 -9.51355403522479E-04 -3.46689023446892E-03 -1.09601386121097E-04 4.15512794633190E-03 -4.74413920479027E-03 -6.92674758007668E-03 -1.20498801052939E-02 1.42879005368553E-02 -3.37294420553058E-02 -2.33034652608659E-02 2.28269791621659E-02 6.92198556492852E-03 -3.55975427588773E-02 -1.07139464821979E-01 6.62515929070901E-03 -1.70924635110814E-02 1.07755559243883E-02 4.48289345765542E-02 5.14070839466036E-03 -1.11909750808304E-02 -5.27178608982850E-02 -8.67374104600180E-02 1.06348267095905E-01 8.20471032764588E-03 4.61162714106550E-03 -1.85636826874879E-02 2.53200501886530E-02 -1.42544484177797E-02 2.41640893570012E-02 -3.11319710697609E-02 2.88604420772423E-02 2.69930264158697E-02 3.50691666433528E-02 -4.34391322603052E-02 6.72490417100750E-03 -3.91826335012808E-02 -4.42016677921650E-02 -2.43040249178299E-02 4.40455548765790E-02 4.23493900204123E-04 -5.69485314863945E-02 -1.05969022900685E-02 3.93501824079794E-02 1.48960564446617E-02 3.84022073199991E-02 1.82846618843893E-02 2.42023628922174E-02 -5.32407560160176E-02 -7.63633989223220E-02 -1.09940767895907E-02 1.12162293421748E-02 7.42784773681526E-02 1.70740289460799E-03 -4.96573866163128E-02 -1.23479341055556E-02 8.00378380070361E-03 5.46041013354665E-02 5.89047787158628E-02 -3.03794380967717E-02 2.65040301494114E-02 4.51385527722445E-02 8.88810556397881E-03 -1.64586184794791E-02 -1.30014104130629E-02 -1.70915814881752E-03 9.11038200241512E-03 7.00360042743558E-02 -9.79189690628762E-02 3.45560960023099E-03 6.05011487192759E-02 1.53405379988805E-02 4.64358404142078E-02 -1.21596702821629E-02 4.62760028676541E-03 -2.72284500158770E-03 5.64904684749333E-02 8.48550307557763E-02 -8.02428579277203E-03 -6.20156106070355E-03 Reduced forces (fred) 8.94665065345081E-03 9.81562241262867E-02 9.84161075277748E-02 9.28775830139759E-03 -1.75349489342964E-02 3.56833075223363E-02 4.89117371533030E-02 3.21263634522446E-03 1.07139534411128E-01 -2.59719517167116E-02 6.27218679146284E-03 2.08438567728619E-01 6.42128406473823E-02 8.71784242762421E-02 2.72281842208434E-02 -8.90827773417118E-02 8.64044830815893E-02 1.17869882626436E-01 -2.87777753480337E-02 8.01324894804161E-03 2.34897802937192E-01 -2.20970265210989E-02 6.08717043675297E-02 4.47536641062926E-02 -2.14229567114269E-01 2.22681439681229E-01 -6.29562471590317E-02 2.23627604697943E-01 -5.95852745856200E-02 1.52541043762476E-01 2.31707228594151E-02 -1.94277958022023E-02 1.16137202454141E-01 1.04875835324820E-01 5.79173087478179E-02 -1.90220512190277E-01 -2.34935884556193E-01 1.85815516879682E-01 2.14694294867836E-01 2.49538590929932E-01 1.87363550154205E-01 1.53471943406404E-02 5.59276144215495E-02 1.76808137797506E-03 -6.70302138049241E-02 7.65320994503050E-02 1.11741774805072E-01 1.94387766204549E-01 -2.30491344714034E-01 5.44120840968046E-01 3.75929761732225E-01 -3.68243123562844E-01 -1.11664954332238E-01 5.74256902044113E-01 1.72836584738678E+00 -1.06876575037825E-01 2.75734345223249E-01 -1.73830463660281E-01 -7.23177025623499E-01 -8.29295240131043E-02 1.80531974476465E-01 8.50440596051871E-01 1.39924142965393E+00 -1.71560230474123E+00 -1.32357774435099E-01 -7.43944247317577E-02 2.99467943134594E-01 -4.08461159227382E-01 2.29951697626669E-01 -3.89813285396170E-01 5.02218632958577E-01 -4.65574496845507E-01 -4.35449486819048E-01 -5.65733177997470E-01 7.00756838421565E-01 -1.08485651999764E-01 6.32091318234714E-01 7.13058004689991E-01 3.92070715415754E-01 -7.10539602791278E-01 -6.83177197968674E-03 9.18689458113876E-01 1.70948436569862E-01 -6.34794204688235E-01 -2.40302070413342E-01 -6.19501541345544E-01 -2.94966800370931E-01 -3.90430711208745E-01 8.58875901051350E-01 1.23188865006014E+00 1.77355625942776E-01 -1.80939374334970E-01 -1.19825485121025E+00 -2.75436960196985E-02 8.01069253432647E-01 1.99195951083811E-01 -1.29116442703807E-01 -8.80869285956207E-01 -9.50247492364617E-01 4.90078827223052E-01 -4.27561035557409E-01 -7.28171763240023E-01 -1.43382255364766E-01 2.65509204496837E-01 2.09737782087436E-01 2.75720116495579E-02 -1.46968002274277E-01 -1.12981559200768E+00 1.57962149821079E+00 -5.57456360722446E-02 -9.76000014073366E-01 -2.47472413660636E-01 -7.49099510623603E-01 1.96158893140773E-01 -7.46521023256203E-02 4.39247322757444E-02 -9.11300019812348E-01 -1.36887502080514E+00 1.29447179309159E-01 1.00043120017572E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.96460E-04 3.31148E-04 (free atoms) 5.07818861073199E-05 8.09698178665144E-05 8.61765796393884E-06 -4.05950637454809E-05 -7.19014995751500E-05 -2.67722806197343E-05 7.83040774702951E-05 2.64693962914426E-05 4.42401407713953E-05 3.26816617426725E-05 -6.67152532236794E-05 5.87198894329888E-05 7.40131107782032E-05 6.65529167784252E-05 4.00166034590289E-05 -8.07665185562667E-05 6.57311422902585E-05 -4.81693943788425E-05 -5.64991241732192E-05 -9.21065303404662E-06 7.06502953802179E-05 -4.62274234167659E-05 5.58104195834705E-05 -2.59309748174986E-05 -3.97624758225991E-05 5.14599131987721E-05 7.17288163700053E-06 6.39183252715907E-05 -4.15404980069982E-05 4.39944538331863E-05 4.32062033543061E-05 -2.89704379186107E-06 1.19123407934782E-05 6.80124658598909E-05 2.69173545621312E-06 -4.19445860743153E-05 -3.40829936834312E-05 4.35448180203937E-05 6.53111889197042E-05 6.38002231735441E-05 5.15488179108607E-05 2.65633410875082E-05 4.93213149480922E-05 -6.12964023853657E-06 -2.45639023473674E-05 6.28063582365455E-05 4.96341709700215E-05 4.20299218428602E-05 2.97239860258915E-04 2.42847331280126E-04 -3.10968108612689E-04 -4.14276450011552E-04 -4.73282811225655E-04 -6.53614862689385E-05 -4.63788886552366E-04 8.50719365048248E-05 -2.25094484464053E-04 2.51445261606840E-04 -1.59318067843536E-04 4.33450464093124E-04 3.58191037109653E-04 -1.08952188853271E-04 -4.78286387041632E-04 3.89787448898968E-04 3.14188529635968E-04 3.93440175393963E-04 -5.16235906294636E-04 -3.91627185459019E-04 -1.10159892809748E-04 -6.74198015869976E-04 1.41103498295592E-04 7.50743056870976E-04 4.52711459960709E-04 4.58174643070162E-04 6.64461230730019E-04 2.60698693409423E-05 1.94125287756005E-04 -4.37285687366020E-04 5.98585437844177E-04 -1.41189574132901E-04 -8.00141459071417E-04 -5.00754748302517E-04 -4.40399686161894E-04 -3.64542468767461E-04 3.70890264925440E-04 3.48179435006530E-05 5.23699283110967E-04 -5.79214009997539E-04 -1.10761021932423E-04 -5.76823722355316E-04 6.93629067410000E-04 2.60021186966943E-04 3.30904906554539E-04 -1.99231332641839E-04 4.90156305785313E-05 5.17228399610201E-05 -3.49847445488567E-04 5.72463978009028E-05 -8.96459639121534E-04 -5.51148553616579E-04 5.06442815259710E-04 -3.91118413410288E-04 2.75283227398206E-04 4.51771113996055E-04 2.37119322207649E-04 1.13258017121898E-04 -4.91634799799008E-04 -8.70777843112521E-04 -5.01682757864807E-04 2.22759914045022E-05 -6.05748359928774E-04 3.92268365356909E-04 -1.29893463545779E-04 3.41152584508814E-04 3.55590859554632E-05 4.62612378471783E-04 6.45959138571380E-04 4.24910900209382E-04 -4.70248220936492E-04 4.37024391831641E-04 Kinetic energy of ions (ekin) [Ha]= 2.08174902382344E-01 Total energy (etotal) [Ha]= -1.23603391129232E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-7.09148E-03 Relative =-5.73730E-06 --- Iteration: ( 7/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9998634093 -1.236E+03 1.951E-06 4.356E+01 ETOT 2 -1235.9999444072 -8.100E-05 5.573E-07 9.347E-01 ETOT 3 -1235.9982954144 1.649E-03 3.238E-06 1.990E+00 ETOT 4 -1236.0005060215 -2.211E-03 1.745E-06 5.947E-02 ETOT 5 -1236.0007012770 -1.953E-04 5.553E-07 1.628E-02 ETOT 6 -1236.0007110818 -9.805E-06 3.343E-07 4.335E-03 ETOT 7 -1236.0007133878 -2.306E-06 5.909E-07 1.913E-03 ETOT 8 -1236.0007141113 -7.235E-07 4.849E-07 2.321E-04 ETOT 9 -1236.0007143352 -2.239E-07 3.994E-07 3.596E-05 ETOT 10 -1236.0007143764 -4.113E-08 3.171E-07 1.024E-05 ETOT 11 -1236.0007143840 -7.666E-09 5.027E-07 1.992E-06 ETOT 12 -1236.0007143862 -2.138E-09 3.270E-07 2.327E-07 ETOT 13 -1236.0007143865 -3.097E-10 5.433E-07 5.627E-08 At SCF step 13 vres2 = 5.63E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58575929E-02 sigma(3 2)= -2.34876003E-05 sigma(2 2)= 1.59171655E-02 sigma(3 1)= 6.06596734E-06 sigma(3 3)= 1.59478994E-02 sigma(2 1)= -9.98192525E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24196307 2 2.00000 5.22789002 3 2.00000 5.26553507 4 2.00000 5.24825045 5 2.00000 5.23873282 6 2.00000 5.24369962 7 2.00000 5.26368225 8 2.00000 5.23206108 9 2.00000 10.74907690 10 2.00000 10.77871143 11 2.00000 10.75162395 12 2.00000 10.77998833 13 2.00000 10.75274506 14 2.00000 10.77397781 15 2.00000 10.77366515 16 2.00000 10.77032927 17 2.00000 6.00020875 18 2.00000 5.98649957 19 2.00000 5.97349535 20 2.00000 5.97264245 21 2.00000 5.96346998 22 2.00000 5.97985092 23 2.00000 5.98107744 24 2.00000 5.97377280 25 2.00000 6.00128384 26 2.00000 5.98479052 27 2.00000 5.97172800 28 2.00000 5.97868947 29 2.00000 5.97437771 30 2.00000 5.99382934 31 2.00000 5.97063825 32 2.00000 5.98890677 33 2.00000 5.93567100 34 2.00000 5.97507962 35 2.00000 5.98989696 36 2.00000 5.95785964 37 2.00000 5.99048981 38 2.00000 5.96199215 39 2.00000 5.96012362 40 2.00000 5.98273617 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 8.46042057766299E-03 5.41676571563606E-02 2.97853997797847E-02 8.06675279746275E+00 -4.53479759492458E-02 -4.52506251162676E-02 7.76643746307591E-02 8.08320557547871E+00 7.72657254922482E-04 8.06178186954230E+00 8.02360165719384E+00 6.34597088665091E-02 7.55019382074221E-02 4.52168600650550E-02 8.06344765190769E+00 7.98758856017177E+00 4.44234047801104E-02 8.05916449972825E+00 -6.19522925146319E-02 8.06013640406162E+00 8.13766215298574E+00 8.06261011847295E+00 8.10351020638445E+00 8.02076162300546E+00 4.00416475268308E+00 4.07086475616986E+00 4.03549584393300E+00 1.21425430916078E+01 4.00643443149243E+00 4.06206206795841E+00 4.06195712430838E+00 1.20980817501121E+01 4.03995954472503E+00 1.21437423052481E+01 1.21015167589902E+01 4.00126141906909E+00 4.00688990323297E+00 4.06466186611592E+00 1.21418535602098E+01 1.21410735047447E+01 4.06790929340968E+00 1.21157530118342E+01 4.06619017892322E+00 1.20953560952382E+01 1.20807299699797E+01 1.21412637237546E+01 1.21328731402572E+01 1.21255861642805E+01 4.05963932775517E+00 4.57510441738211E+00 -2.40171701458729E-02 -5.76970483469133E-02 3.48178683299378E+00 4.00707148795135E+00 4.09205289062281E+00 6.29170521094090E-03 3.34888822574571E+00 1.21210821076889E+01 3.48055530665294E+00 4.59535562785975E-02 8.11355485878293E+00 4.58798122665710E+00 3.89032155590218E+00 1.20128466625390E+01 3.05028797787924E-02 4.70355080350335E+00 3.98383757542469E+00 1.15420397552791E+01 -8.64921623673667E-03 -8.81992516595331E-02 1.26328158453691E+01 4.26145923474582E+00 3.90537968384453E+00 8.10077693084867E+00 4.69745112597180E+00 1.20969268771124E+01 1.26421568476916E+01 -2.84034028214548E-02 8.15119811277922E+00 1.15555631443676E+01 3.77282058814887E+00 1.22159460350323E+01 8.01784356212231E+00 3.38876456911163E+00 4.06908261600267E+00 3.47102869873969E+00 8.11417551235867E+00 -7.94683530241371E-02 4.57647406981471E+00 1.19258566043118E+01 3.90357232753851E+00 2.37832696392404E-02 1.28095577733588E+01 1.20729449972428E+01 4.57055610812206E+00 8.07783937754584E+00 8.02119443059633E+00 3.48036028767681E+00 1.17760959384529E+01 1.22160119849394E+01 4.76846765715379E-02 1.14535053289976E+01 4.05867685469964E+00 1.26499996424679E+01 8.09800365298273E+00 1.71784326804025E-02 1.15423433741780E+01 1.17669672582107E+01 4.11857313689673E+00 8.06699853291778E+00 1.14519054345500E+01 1.21353021790396E+01 1.15475662037542E+01 8.11065744936207E+00 8.07063374071319E+00 1.26425173797371E+01 1.22910246282717E+01 1.19909575796418E+01 8.01376098279260E+00 1.27624209340599E+01 Reduced coordinates (xred) 5.24452004319678E-04 3.35779245300848E-03 1.84636360220829E-03 5.00048979142988E-01 -2.81107028428509E-03 -2.80503561508526E-03 4.81432767620009E-03 5.01068868441385E-01 4.78961586219594E-05 4.99740836883714E-01 4.97374088244248E-01 3.93379634062793E-03 4.68028066210399E-03 2.80294255734397E-03 4.99844096868518E-01 4.95141676658841E-01 2.75375715211413E-03 4.99578589057803E-01 -3.84035328778810E-03 4.99638836319858E-01 5.04444570743627E-01 4.99792179108107E-01 5.02327529790160E-01 4.97198037702935E-01 2.48213692321065E-01 2.52348350899284E-01 2.50155871607864E-01 7.52702658629630E-01 2.48354387170665E-01 2.51802682107346E-01 2.51796176767914E-01 7.49946549822971E-01 2.50432571425039E-01 7.52776996541263E-01 7.50159482179515E-01 2.48033717919191E-01 2.48382621354184E-01 2.51963840685932E-01 7.52659915349860E-01 7.52611560584469E-01 2.52165145069970E-01 7.51041971562816E-01 2.52058579086660E-01 7.49777589527368E-01 7.48870932389367E-01 7.52623352048036E-01 7.52103229166171E-01 7.51651517679571E-01 2.51652499153216E-01 2.83605603248940E-01 -1.48879750190493E-03 -3.57657546348917E-03 2.15832069625297E-01 2.48393877587681E-01 2.53661779644301E-01 3.90015765549315E-04 2.07593833676772E-01 7.51372316251539E-01 2.15755728685518E-01 2.84860953125155E-03 5.02950186552283E-01 2.84403822246627E-01 2.41156679944218E-01 7.44662922123170E-01 1.89083938447994E-03 2.91567850991890E-01 2.46953633349119E-01 7.15478128779456E-01 -5.36155235961549E-04 -5.46737291458809E-03 7.83094118015501E-01 2.64163089349206E-01 2.42090116445178E-01 5.02158097098258E-01 2.91189738807305E-01 7.49874960538032E-01 7.83673156296807E-01 -1.76069515722892E-03 5.05283649744360E-01 7.16316428536257E-01 2.33872926437870E-01 7.57252824953939E-01 4.97017150374125E-01 2.10065723580024E-01 2.52237878024551E-01 2.15165184921339E-01 5.02988660172925E-01 -4.92615427813702E-03 2.83690506470583E-01 7.39270505756353E-01 2.41978080450217E-01 1.47429827123559E-03 7.94050152355718E-01 7.48388350640860E-01 2.83323658647510E-01 5.00736223836352E-01 4.97224866961177E-01 2.15743639677415E-01 7.29987009663343E-01 7.57256913114879E-01 2.95591974107111E-03 7.09989978765117E-01 2.51592836525520E-01 7.84159322368828E-01 5.01986184706672E-01 1.06487181903144E-03 7.15496949775246E-01 7.29421132990212E-01 2.55305740034418E-01 5.00064212008865E-01 7.09890803098609E-01 7.52253802562175E-01 7.15820707136279E-01 5.02770579384511E-01 5.00289554472271E-01 7.83695505274865E-01 7.61906862935200E-01 7.43306042368464E-01 4.96764075849921E-01 7.91128192434142E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22989E-01 4.93918E-02 (free atoms) -1.75916563330118E-03 -3.77458182126249E-03 -9.78874156534515E-05 -8.54867175396160E-04 6.87724991372034E-03 3.68132255699871E-03 -5.78101707096869E-03 2.61969253013019E-04 -3.54130884555140E-03 1.43893447150585E-03 2.83397119816972E-03 -9.67895301793515E-03 -5.11567753232432E-03 -1.35118979596474E-03 4.62275987561026E-03 5.94305128816716E-03 -2.47871520517542E-03 -1.86341220396976E-03 3.45059321995579E-04 1.50509667079171E-03 -1.13512088148503E-02 1.03955530832768E-03 -2.22830372390373E-03 1.76573734539944E-03 9.16133368077137E-03 -4.64736770581147E-03 1.30552098005749E-02 -2.07005731835845E-02 1.08119041163649E-02 8.15544533426357E-04 5.20268596339476E-04 8.99790680650095E-03 -1.99362027428873E-03 -1.54051263813886E-02 -1.41152228342824E-03 1.39036983605143E-02 7.01151785840188E-03 -5.96128283091962E-03 -9.78730006158885E-03 -2.98857730720487E-02 -1.47969672775932E-02 1.07661621850413E-02 -4.11867290708818E-03 4.53452712651450E-03 1.12012435256860E-02 -5.37660280194676E-03 -1.74430148011874E-03 -1.32488743046739E-02 -3.63999883030146E-02 -4.84217129021903E-02 4.24568930526295E-02 1.01976741098577E-01 5.73082625881432E-02 -6.25589996515529E-02 -8.04978842912123E-02 -5.59170494505655E-03 -6.73915439098648E-02 -3.64936969678379E-02 5.62151428410771E-02 -5.70847950395548E-02 -8.11745395493122E-02 -5.69106186667645E-02 -2.31525466230160E-02 1.05602291508635E-01 -5.00363304201777E-02 7.33083860800726E-02 6.60116230871844E-02 5.58083328363068E-02 1.45936874126513E-02 1.22989367587059E-01 -4.25141394832382E-02 -6.71285463940077E-02 9.56764358468604E-02 -5.15156866616776E-02 5.13348906244215E-02 9.17263500926203E-05 -4.80989670972537E-02 4.17818775504248E-02 -1.13524666641853E-01 5.53027367520339E-02 7.80080110947594E-02 -1.09301689521253E-01 6.99457881281100E-02 2.35855600953917E-02 -5.14885718670926E-02 5.62579018388779E-02 -6.32602712824786E-02 1.10686063724517E-01 -5.29788890624473E-02 1.09157659355894E-02 9.52789555189352E-02 -3.39537678313906E-02 8.76221942970161E-02 3.18448123282543E-02 -4.56755668560774E-02 -1.37016977616643E-02 7.29252838958170E-02 6.68404491506770E-02 -1.33542645982532E-02 -1.09704863754900E-01 -6.79441238638297E-02 2.58882151826194E-02 -4.05429534658506E-02 -5.36797034387682E-02 -5.05973739846556E-02 -2.59060259451193E-02 5.60096627780027E-02 -1.20375927006764E-02 -1.06477354596328E-01 4.00863220917041E-03 1.80772917401952E-02 -5.30360403390208E-02 5.57440200163361E-02 -6.28691700198120E-02 -1.44911187093744E-03 -5.48471709564918E-02 -3.41882973903343E-02 1.06451841400338E-01 8.12990600857309E-02 5.15032130453600E-02 Reduced forces (fred) 2.83787286556479E-02 6.08912721271940E-02 1.57911248096576E-03 1.37906534483978E-02 -1.10943282146948E-01 -5.93868206389047E-02 9.32589357733329E-02 -4.22606843076409E-03 5.71281298993767E-02 -2.32127834622900E-02 -4.57174117822314E-02 1.56140147446662E-01 8.25257280107242E-02 2.17972929075513E-02 -7.45740171742546E-02 -9.58728596675695E-02 3.99864486269548E-02 3.00604265505379E-02 -5.56647122001723E-03 -2.42801071214449E-02 1.83116853110491E-01 -1.67700286198798E-02 3.59468293070089E-02 -2.84847430245676E-02 -1.47789950945425E-01 7.49709888538193E-02 -2.10605669790071E-01 3.33940101075605E-01 -1.74416829979461E-01 -1.31563035240020E-02 -8.39293415246309E-03 -1.45153560811281E-01 3.21609334194809E-02 2.48514348625035E-01 2.27705720908388E-02 -2.24293423890154E-01 -1.13109282605995E-01 9.61669695540699E-02 1.57887993865603E-01 4.82115059901660E-01 2.38703571368272E-01 -1.73678924558479E-01 6.64421238336078E-02 -7.31506530533720E-02 -1.80697624262225E-01 8.67349549793761E-02 2.81389412462788E-02 2.13729851111044E-01 5.87201893650885E-01 7.81135457332849E-01 -6.84911428858136E-01 -1.64508117373409E+00 -9.24492613389464E-01 1.00919711167200E+00 1.29858585934697E+00 9.02049666923188E-02 1.08715535484532E+00 5.88713594835448E-01 -9.06858487243020E-01 9.20887651579907E-01 1.30950161145099E+00 9.18077851338206E-01 3.73495153534142E-01 -1.70356828226255E+00 8.07182346584336E-01 -1.18260541097876E+00 -1.06489457515987E+00 -9.00295858618838E-01 -2.35424275764073E-01 -1.98405529542614E+00 6.85834924002648E-01 1.08291269855513E+00 -1.54344511979942E+00 8.31047211022247E-01 -8.28130622847614E-01 -1.47972263132870E-03 7.75928946104080E-01 -6.74022129173787E-01 1.83137144642051E+00 -8.92139620335572E-01 -1.25841941083779E+00 1.76324669480196E+00 -1.12836023187206E+00 -3.80480494541362E-01 8.30609797180416E-01 -9.07548272203121E-01 1.02050997326457E+00 -1.78557931609049E+00 8.54651482907559E-01 -1.76092321092781E-01 -1.53703299682554E+00 5.47739647639497E-01 -1.41351469645369E+00 -5.13718134919271E-01 7.36834834346499E-01 2.21034765311039E-01 -1.17642523514508E+00 -1.07826513533530E+00 2.15429999458539E-01 1.76975067143784E+00 1.09606953340660E+00 -4.17626754490378E-01 6.54035898340537E-01 8.65956968102984E-01 8.16233059478516E-01 4.17914076381260E-01 -9.03543698206816E-01 1.94189546710647E-01 1.71768473466027E+00 -6.46669555105281E-02 -2.91621520687220E-01 8.55573443034280E-01 -8.99258369008719E-01 1.01420075689518E+00 2.33769645100674E-02 8.84790466934808E-01 5.51523060974206E-01 -1.71727315768739E+00 -1.31151036744769E+00 -8.30845987575103E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.76372E-04 3.42644E-04 (free atoms) 4.58157900196924E-05 7.14889172786737E-05 6.57674024497161E-06 -3.75264386308600E-05 -6.57827773703657E-05 -2.41911473273044E-05 7.03746675754119E-05 2.40086335438320E-05 3.98418327411298E-05 3.02056759851269E-05 -6.13176850140696E-05 5.01796896767167E-05 6.58951698660482E-05 5.83516094888148E-05 3.73962801661285E-05 -7.18091260270213E-05 5.77889060704328E-05 -4.52407046899870E-05 -5.09638380452520E-05 -8.64815208161096E-06 6.03698393772167E-05 -4.19700652635702E-05 4.93233355718679E-05 -2.30790423596125E-05 -3.27759846247003E-05 4.27394690843669E-05 7.98958385414652E-06 5.53297421586791E-05 -3.74735123766123E-05 3.83255222915430E-05 3.87863571067816E-05 -2.84109501206050E-06 9.94128180465317E-06 6.08836406572970E-05 1.50050124132129E-06 -3.44256724162588E-05 -2.69988119703800E-05 3.63981660757908E-05 5.72114588431703E-05 5.54380867270580E-05 4.44708171580477E-05 2.41983616068154E-05 4.40386340255939E-05 -5.82019354652637E-06 -2.07658955561423E-05 5.59560071782565E-05 4.32915437171785E-05 3.66020178857384E-05 3.67123133369456E-04 1.55554670808077E-04 -4.01793055128331E-04 -4.10750476495645E-04 -4.87954176720865E-04 -1.39222329045203E-04 -6.28576871688035E-04 1.12219896751562E-04 -2.19544571152406E-04 3.08722291205154E-04 -3.17866894998290E-05 4.98844764918979E-04 3.77476063629385E-04 -2.54363001349291E-04 -7.08598816708532E-04 5.19891009520564E-04 3.74025765478638E-04 2.78881558985938E-04 -6.20104059396148E-04 -3.44829306907687E-04 -1.56751853267577E-04 -7.01877783905356E-04 4.87214304429835E-05 8.76372041424561E-04 2.48960781939942E-04 5.92602125296798E-04 4.62289846300703E-04 4.77385025019022E-05 8.54606921345885E-05 -5.89672748865452E-04 6.14701060278163E-04 -1.54042151071870E-05 -8.49685363889026E-04 -3.47774439182139E-04 -5.19719167715127E-04 -1.58508265975964E-04 4.52296280797929E-04 1.54827941611296E-04 6.28814195290407E-04 -5.92746464039406E-04 -2.62476635240397E-04 -7.91000872890014E-04 4.44264896585529E-04 3.18194917378632E-04 4.32398487140713E-04 -2.16806316482998E-04 -1.00434018660347E-04 2.91263582583722E-05 -3.70709738533946E-04 2.17288886359111E-04 -7.73586560294899E-04 -3.51162583475785E-04 6.29561377554499E-04 -1.70545681489130E-04 3.31227315738792E-04 4.39071499675116E-04 2.37233705060778E-04 1.21123944606653E-04 -5.06813577427665E-04 -6.94869037121219E-04 -5.61522101044692E-04 3.17677540844148E-05 -3.88847701624577E-04 4.76814160767351E-04 6.07136153955456E-06 3.53769740770263E-04 5.00424035517915E-05 4.89428045546679E-04 8.28384828469937E-04 4.10588815059283E-04 -5.49773999952104E-04 2.84421622046008E-04 Kinetic energy of ions (ekin) [Ha]= 2.18105600638961E-01 Total energy (etotal) [Ha]= -1.23600071438647E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 3.31969E-02 Relative = 2.68580E-05 --- Iteration: ( 8/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9368966799 -1.236E+03 1.546E-05 3.969E+01 ETOT 2 -1235.9372259523 -3.293E-04 1.808E-05 6.236E-01 ETOT 3 -1235.9362025092 1.023E-03 1.125E-05 1.434E+00 ETOT 4 -1235.9375585378 -1.356E-03 1.872E-05 5.645E-02 ETOT 5 -1235.9377247888 -1.663E-04 1.281E-05 1.245E-02 ETOT 6 -1235.9377332507 -8.462E-06 2.113E-05 3.191E-03 ETOT 7 -1235.9377353905 -2.140E-06 1.167E-05 1.329E-03 ETOT 8 -1235.9377359332 -5.427E-07 1.761E-05 1.575E-04 ETOT 9 -1235.9377361163 -1.832E-07 1.112E-05 3.554E-05 ETOT 10 -1235.9377361544 -3.810E-08 1.129E-05 7.360E-06 ETOT 11 -1235.9377361598 -5.385E-09 6.882E-06 1.317E-06 ETOT 12 -1235.9377361615 -1.714E-09 6.179E-06 1.640E-07 ETOT 13 -1235.9377361618 -2.763E-10 4.414E-06 3.050E-08 At SCF step 13 vres2 = 3.05E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58763269E-02 sigma(3 2)= -2.90083869E-05 sigma(2 2)= 1.59644601E-02 sigma(3 1)= -6.80259619E-06 sigma(3 3)= 1.59827100E-02 sigma(2 1)= -3.73886455E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24590000 2 2.00000 5.22853240 3 2.00000 5.26143954 4 2.00000 5.24229610 5 2.00000 5.23223588 6 2.00000 5.23284960 7 2.00000 5.25856670 8 2.00000 5.22004471 9 2.00000 10.74901540 10 2.00000 10.78036072 11 2.00000 10.76096949 12 2.00000 10.77595268 13 2.00000 10.74869084 14 2.00000 10.77147159 15 2.00000 10.78324348 16 2.00000 10.76648352 17 2.00000 5.98845289 18 2.00000 6.01636676 19 2.00000 5.96497513 20 2.00000 5.97553132 21 2.00000 5.95937533 22 2.00000 5.97067072 23 2.00000 5.98327845 24 2.00000 6.00260991 25 2.00000 5.98806485 26 2.00000 5.99949538 27 2.00000 5.98388630 28 2.00000 5.96337333 29 2.00000 5.98104732 30 2.00000 6.01727646 31 2.00000 5.96338815 32 2.00000 5.98416314 33 2.00000 5.95036076 34 2.00000 5.96672066 35 2.00000 5.99446004 36 2.00000 5.95123575 37 2.00000 5.97921431 38 2.00000 5.96002964 39 2.00000 5.94282646 40 2.00000 5.97195205 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.27822766546910E-02 6.08070425133826E-02 3.02855289741005E-02 8.06319231293772E+00 -5.15475349386376E-02 -4.75826333846716E-02 8.42593534252343E-02 8.08547216448137E+00 4.40796274291330E-03 8.06467066540995E+00 8.01779489861285E+00 6.79472739027476E-02 8.16543329834160E-02 5.06274038004180E-02 8.06695061532394E+00 7.98090765759110E+00 4.97816902509582E-02 8.05474001524851E+00 -6.67364609505102E-02 8.05930860155250E+00 8.14308067018867E+00 8.05866824576328E+00 8.10809949110899E+00 8.01852355943586E+00 4.00123933206857E+00 4.07472557608544E+00 4.03630266430012E+00 1.21475938406506E+01 4.00293893124094E+00 4.06556251519981E+00 4.06560641149986E+00 1.20978288661683E+01 4.04080523000588E+00 1.21494149207681E+01 1.21016115434694E+01 3.99816044856237E+00 4.00452769367117E+00 4.06795296507995E+00 1.21470895369642E+01 1.21461134187190E+01 4.07196258709089E+00 1.21180290349637E+01 4.07030953784826E+00 1.20948042239806E+01 1.20788206152097E+01 1.21464933794169E+01 1.21368764335065E+01 1.21288895676075E+01 4.09680872008592E+00 4.58403318115410E+00 -6.60110055916907E-02 -9.26295183072892E-02 3.43682626861497E+00 3.98780206609226E+00 4.01423879969813E+00 1.80404707337396E-02 3.32519496189166E+00 1.21521262134972E+01 3.48523451370549E+00 9.40120753418049E-02 8.14733531942363E+00 4.55488754761404E+00 3.80843723591310E+00 1.20802463725902E+01 6.72821863740415E-02 4.73071605453868E+00 3.92201000712992E+00 1.15137690493269E+01 -2.59174465076876E-02 -1.50435251338165E-01 1.26320863815315E+01 4.34928806769506E+00 3.93355225401365E+00 8.16283322220980E+00 4.73372412573865E+00 1.21025945486586E+01 1.26435217366081E+01 -9.17483090294251E-02 8.20516556456668E+00 1.15616573891522E+01 3.69253596151539E+00 1.21732928669421E+01 7.96687549268464E+00 3.38052008172911E+00 4.11441134276110E+00 3.49225481411491E+00 8.17677898900335E+00 -1.31376923146571E-01 4.54252341677891E+00 1.18379577770834E+01 3.94370295918995E+00 5.57987774191924E-02 1.28631850903225E+01 1.20527337030694E+01 4.55254462359738E+00 8.07847704160111E+00 7.98750747652004E+00 3.51027113188578E+00 1.17130340922736E+01 1.21775933330874E+01 1.11767925613182E-01 1.14451147726478E+01 4.09152574642960E+00 1.26887022911981E+01 8.11821060691004E+00 2.83404642434009E-02 1.14959743946714E+01 1.17132582695353E+01 4.04868135183805E+00 8.07059532390534E+00 1.14255031451753E+01 1.21830258342730E+01 1.15561012415561E+01 8.14202986290064E+00 8.07615974206780E+00 1.26883372229935E+01 1.23790519969859E+01 1.20443355116080E+01 7.96039158331516E+00 1.27882563374769E+01 Reduced coordinates (xred) 7.92359026337325E-04 3.76936052175605E-03 1.87736605131468E-03 4.99828268691497E-01 -3.19537400867307E-03 -2.94959419810459E-03 5.22314303182674E-03 5.01209371757326E-01 2.73244677881714E-04 4.99919910106960E-01 4.97014133777629E-01 4.21197547559717E-03 5.06166072968063E-03 3.13833610905014E-03 5.00061241650843E-01 4.94727534983858E-01 3.08591127248049E-03 4.99304320215943E-01 -4.13691853559904E-03 4.99587521768636E-01 5.04780458561666E-01 4.99547826829827E-01 5.02612014414782E-01 4.97059302646669E-01 2.48032348770745E-01 2.52587678805557E-01 2.50205885499582E-01 7.53015748910956E-01 2.48137705021572E-01 2.52019670914808E-01 2.52022391997327E-01 7.49930873830272E-01 2.50484994509269E-01 7.53128635629636E-01 7.50165357763319E-01 2.47841492227495E-01 2.48236190626782E-01 2.52167852227941E-01 7.52984487689760E-01 7.52923979212026E-01 2.52416404209595E-01 7.51183059689723E-01 2.52313933536822E-01 7.49743379645656E-01 7.48752573623757E-01 7.52947532550506E-01 7.52351388834977E-01 7.51856291955275E-01 2.53956588190902E-01 2.84159087323796E-01 -4.09194836969707E-03 -5.74200018657269E-03 2.13045014550746E-01 2.47199387689300E-01 2.48838171222575E-01 1.11830859332925E-03 2.06125114763443E-01 7.53296705631951E-01 2.16045787494629E-01 5.82770335004806E-03 5.05044199506748E-01 2.82352382114884E-01 2.36080762577413E-01 7.48840954728337E-01 4.17074744393181E-03 2.93251794505400E-01 2.43121011576152E-01 7.13725659352662E-01 -1.60659350714683E-03 -9.32531289200153E-03 7.83048899368488E-01 2.69607500422445E-01 2.43836502544592E-01 5.06004897158165E-01 2.93438261473027E-01 7.50226293155000E-01 7.83757764233414E-01 -5.68737500951928E-03 5.08629031690582E-01 7.16694203950937E-01 2.28896172272108E-01 7.54608802793319E-01 4.93857696783430E-01 2.09554657032841E-01 2.55047755073037E-01 2.16480968061227E-01 5.06869379636254E-01 -8.14390845385187E-03 2.81585943479992E-01 7.33821755816075E-01 2.44465733399737E-01 3.45890377286257E-03 7.97374449724828E-01 7.47135475131679E-01 2.82207146876845E-01 5.00775751917586E-01 4.95136650374004E-01 2.17597779439415E-01 7.26077876385487E-01 7.54875383877402E-01 6.92836863940836E-03 7.09469857566106E-01 2.53629102565644E-01 7.86558456254990E-01 5.03238791168856E-01 1.75679366520413E-03 7.12622588622957E-01 7.26091772883082E-01 2.50973226488191E-01 5.00287173057341E-01 7.08254154724681E-01 7.55212138546880E-01 7.16349784578835E-01 5.04715320193744E-01 5.00632105112596E-01 7.86535826085500E-01 7.67363581018347E-01 7.46614880640644E-01 4.93455766497171E-01 7.92729700181904E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.29201E-01 5.65974E-02 (free atoms) 8.12755861212095E-04 -1.19711977048632E-03 8.79999922135625E-04 3.30127806116874E-03 1.40451451757203E-02 6.94653146569588E-03 -3.09960335452428E-03 1.20108222344922E-03 -3.21776160533011E-03 5.17218665105551E-03 6.48725298773410E-03 -1.00336661523334E-02 -1.32525971751807E-03 2.80881216626265E-03 7.94703501813765E-03 1.10427080973067E-02 2.07565758396458E-03 2.80839455871062E-04 3.08429487357742E-03 4.57671824979140E-03 -1.17553726781135E-02 4.99610983854023E-03 -1.75991003924919E-03 2.83231837980676E-03 1.10344529428170E-02 1.75372648540523E-03 1.72541448070555E-02 -2.19723710539345E-02 1.71654732483722E-02 8.02425580662279E-03 6.88745616826922E-03 1.90854762886246E-02 -1.98670695595406E-03 -1.98590422563254E-02 1.14608220532906E-03 1.11220723884544E-02 5.18428454924012E-03 -1.72350588889148E-03 -9.92110150091434E-03 -3.87017638240702E-02 -1.75600403356511E-02 1.76765492128332E-02 7.18209194514850E-04 9.77119193098185E-03 1.37572096256973E-02 -2.30110271226333E-03 3.01866920267217E-03 -2.11707996520890E-02 -7.90241735123096E-02 -5.72083683534575E-02 9.28928088164653E-02 1.29200537696673E-01 5.37045161968020E-02 -9.47007527506229E-02 3.66490812281234E-02 -1.88307087224421E-02 -8.04159186215096E-02 -7.87479059080995E-02 6.21312989310820E-02 -6.94372551685754E-02 -1.07258984032223E-01 -3.58286848460400E-02 7.55044021777797E-02 2.87413266963797E-02 -8.24681188814798E-02 9.88409351538353E-02 1.02198612157173E-01 5.04682707383273E-02 4.60848346178716E-02 8.57691441097261E-02 -5.05964078462006E-02 1.93957354156391E-03 1.06100584463771E-01 -8.06351755147047E-02 9.54097769418331E-02 -4.70839456540348E-03 -4.76235304856739E-02 8.52612359522991E-02 -7.62792821182747E-02 5.94872899270026E-02 -2.40130005059146E-02 -1.00136002406371E-01 8.64134198937494E-02 2.22131052176255E-02 -9.87722703342867E-02 6.50078540639681E-02 -7.46787480178892E-02 9.33384551494926E-02 -2.52919889910924E-02 8.08392267477163E-02 1.07624491796331E-01 -6.40838343583657E-02 6.45741595197080E-02 6.01463649145797E-02 -2.92681366399298E-02 -1.27591678421150E-02 1.07245365257300E-01 4.91891920467971E-02 -9.72423225847882E-02 -1.06376271973810E-01 -7.93012562295427E-02 2.15958684858439E-02 -8.27751157055129E-02 -2.33255695155077E-02 -7.74237441935947E-02 -4.55021171869706E-02 2.46569630523909E-02 -9.09183155073897E-02 -1.85934139807115E-02 1.10813414730251E-03 -2.92835565737251E-02 -9.98616912134997E-02 5.48359546679126E-02 -8.55604989616866E-02 -5.81609652884444E-03 -7.12368282402465E-02 -7.37614053709444E-02 8.18631626777006E-02 9.78010032453196E-02 9.64032113886379E-02 Reduced forces (fred) -1.31113168720461E-02 1.93118467595294E-02 -1.41960930423671E-02 -5.32559712066132E-02 -2.26575233352521E-01 -1.12060926970800E-01 5.00025698962259E-02 -1.93757687548869E-02 5.19086899764324E-02 -8.34373288950781E-02 -1.04651880854433E-01 1.61862353247598E-01 2.13789908180108E-02 -4.53115481579009E-02 -1.28200975580364E-01 -1.78140142567998E-01 -3.34843531741982E-02 -4.53048113440506E-03 -4.97556146245350E-02 -7.38312771040506E-02 1.89636794377444E-01 -8.05968709016226E-02 2.83907373568233E-02 -4.56907486398010E-02 -1.78006971032105E-01 -2.82909847278819E-02 -2.78342575818644E-01 3.54456649366606E-01 -2.76912132854257E-01 -1.29446695574838E-01 -1.11107928683323E-01 -3.07885478550587E-01 3.20494082842601E-02 3.20364586986459E-01 -1.84885125689194E-02 -1.79420441387389E-01 -8.36324912853531E-02 2.78034683212169E-02 1.60046468695075E-01 6.24333964504082E-01 2.83277259647534E-01 -2.85156772155585E-01 -1.15860971038188E-02 -1.57628138705297E-01 -2.21930278557056E-01 3.71212171519931E-02 -4.86969462011585E-02 3.41525759358021E-01 1.27481206709018E+00 9.22881127053700E-01 -1.49853985637299E+00 -2.08425342790333E+00 -8.66357245663044E-01 1.52770547293623E+00 -5.91220242121255E-01 3.03775587194090E-01 1.29726359528295E+00 1.27035533872543E+00 -1.00229747558185E+00 1.12015661613634E+00 1.73029392236302E+00 5.77985668936962E-01 -1.21803137871059E+00 -4.63652936414685E-01 1.33036953665781E+00 -1.59449458635539E+00 -1.64866038108628E+00 -8.14150375547703E-01 -7.43437111323492E-01 -1.38362142918259E+00 8.16217473805092E-01 -3.12890555623381E-02 -1.71160670701183E+00 1.30080063111407E+00 -1.53914339825249E+00 7.59554695964417E-02 7.68259238182567E-01 -1.37542789270783E+00 1.23053168405748E+00 -9.59644519731953E-01 3.87375931330861E-01 1.61538651458250E+00 -1.39401483802829E+00 -3.58340154921858E-01 1.59338689061301E+00 -1.04870184821958E+00 1.20471198744726E+00 -1.50572898974506E+00 4.08008478083407E-01 -1.30409237037038E+00 -1.73619026632451E+00 1.03379563131688E+00 -1.04170552021157E+00 -9.70276668224460E-01 4.72151395091966E-01 2.05829943018934E-01 -1.73007422530276E+00 -7.93516373593015E-01 1.56870588774527E+00 1.71605407734072E+00 1.27928194479735E+00 -3.48382938048163E-01 1.33532198650247E+00 3.76286345917786E-01 1.24899406081005E+00 7.34036757234363E-01 -3.97764287051838E-01 1.46668747772829E+00 2.99947566137113E-01 -1.78763373300686E-02 4.72400148312688E-01 1.61096134689940E+00 -8.84609526604864E-01 1.38025558123204E+00 9.38248349687230E-02 1.14918719457092E+00 1.18991348435631E+00 -1.32061042834498E+00 -1.57771848244940E+00 -1.55516940857771E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.57184E-04 3.18097E-04 (free atoms) 4.01083836605543E-05 6.14155386627027E-05 4.66112980698450E-06 -3.34731770097440E-05 -5.67205064097744E-05 -2.11313011446378E-05 6.06250881362579E-05 2.12561349535643E-05 3.33516742640719E-05 2.72977209061126E-05 -5.38009075636384E-05 4.01787735699643E-05 5.66084214116762E-05 5.03708546654911E-05 3.36391306798850E-05 -6.13987468587556E-05 4.96711913941929E-05 -4.17456082685659E-05 -4.46982451498698E-05 -7.46400173445931E-06 4.85766489155510E-05 -3.66875776075493E-05 4.25228879079804E-05 -2.06102998790038E-05 -2.62464352812328E-05 3.55527676149677E-05 9.15219646687932E-06 4.47148475167087E-05 -3.13776470726734E-05 3.28518370116140E-05 3.42081861329600E-05 -1.26110650818090E-06 7.66776821294419E-06 5.11836018073845E-05 7.13502824407406E-07 -2.73065712654038E-05 -2.12407985205047E-05 3.00608594763403E-05 4.77881171276997E-05 4.34854854901259E-05 3.61072174788056E-05 2.26175816034495E-05 3.80366955130764E-05 -4.60668334263858E-06 -1.64891775884164E-05 4.82706280419118E-05 3.72423189663683E-05 2.92810348636227E-05 2.89385575267976E-04 5.87077594318728E-06 -3.24809589967051E-04 -1.63267965932659E-04 -3.28745325129061E-04 -2.80640364200580E-04 -8.57184138343523E-04 1.00957143403924E-04 -3.29783339858487E-04 2.31924456892839E-04 1.33952235953085E-04 3.58089568515525E-04 1.85856922256068E-04 -4.00925786117705E-04 -8.03282493679340E-04 8.00011304979151E-04 2.63862471505063E-04 3.71759615681428E-04 -4.72599667421610E-04 -1.74993811176229E-04 -1.38160043724893E-04 -3.85026310148754E-04 -7.50197319269589E-05 7.14087047450006E-04 4.17063863975641E-04 4.97991820104264E-04 4.21729159418569E-04 5.31762968371272E-05 -6.43823800018289E-05 -5.25662112134095E-04 3.22844030746632E-04 1.45728395726250E-04 -6.26049078842489E-04 -5.74406051531254E-04 -3.64682968227889E-04 -3.93066778121630E-05 3.41525050830202E-04 2.88840788301696E-04 4.84272688137642E-04 -3.08133495939457E-04 -4.02637334255419E-04 -8.04909724166465E-04 5.28311035546629E-04 2.45087468418860E-04 6.42310024139007E-04 -1.38025045200878E-04 -2.41788792256269E-04 -1.60118696417070E-05 -1.98214204836613E-04 3.87073705736347E-04 -6.11454486098076E-04 -5.35432812271740E-04 4.90604966587289E-04 -3.69798012993168E-05 2.42315621275164E-04 2.76013953634160E-04 1.07904499644426E-04 6.28823417915182E-05 -3.44006072001304E-04 -5.21833143538137E-04 -8.24731866470452E-04 4.00831407386976E-05 -2.18034359815793E-04 3.61450820217782E-04 1.69273338964849E-04 1.92688822111002E-04 4.93791973198513E-05 3.40732806103698E-04 7.68782246036459E-04 6.70180256047553E-04 -3.68939691926046E-04 3.24340531789665E-04 Kinetic energy of ions (ekin) [Ha]= 1.86162214518926E-01 Total energy (etotal) [Ha]= -1.23593773616181E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 6.29782E-02 Relative = 5.09545E-05 --- Iteration: ( 9/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9328560596 -1.236E+03 7.037E-06 3.947E+01 ETOT 2 -1235.9333248522 -4.688E-04 3.796E-06 6.177E-01 ETOT 3 -1235.9323217786 1.003E-03 4.231E-06 1.229E+00 ETOT 4 -1235.9336238861 -1.302E-03 1.891E-06 4.185E-02 ETOT 5 -1235.9337743234 -1.504E-04 2.263E-06 1.064E-02 ETOT 6 -1235.9337830517 -8.728E-06 1.018E-06 1.685E-03 ETOT 7 -1235.9337843846 -1.333E-06 1.087E-06 8.069E-04 ETOT 8 -1235.9337848652 -4.806E-07 7.128E-07 1.318E-04 ETOT 9 -1235.9337850110 -1.458E-07 5.406E-07 4.413E-05 ETOT 10 -1235.9337850421 -3.117E-08 3.609E-07 8.092E-06 ETOT 11 -1235.9337850466 -4.414E-09 3.263E-07 2.733E-06 ETOT 12 -1235.9337850484 -1.820E-09 1.774E-07 2.487E-07 ETOT 13 -1235.9337850488 -3.845E-10 1.339E-07 7.069E-08 At SCF step 13 vres2 = 7.07E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58878194E-02 sigma(3 2)= -3.55467320E-05 sigma(2 2)= 1.59710396E-02 sigma(3 1)= -1.88666460E-05 sigma(3 3)= 1.59446206E-02 sigma(2 1)= -4.95373597E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24657381 2 2.00000 5.24628264 3 2.00000 5.25376856 4 2.00000 5.25990435 5 2.00000 5.23900793 6 2.00000 5.23231984 7 2.00000 5.25959258 8 2.00000 5.23232691 9 2.00000 10.75253004 10 2.00000 10.77341768 11 2.00000 10.76705479 12 2.00000 10.76784808 13 2.00000 10.75400657 14 2.00000 10.77709737 15 2.00000 10.78775907 16 2.00000 10.75955189 17 2.00000 6.00465746 18 2.00000 6.00585830 19 2.00000 5.94964314 20 2.00000 5.97903993 21 2.00000 5.96044998 22 2.00000 5.97001984 23 2.00000 5.98994905 24 2.00000 5.99113288 25 2.00000 5.97961248 26 2.00000 5.98519698 27 2.00000 5.98397605 28 2.00000 5.95838687 29 2.00000 5.98605458 30 2.00000 6.02699064 31 2.00000 5.95891632 32 2.00000 5.98986429 33 2.00000 5.94031217 34 2.00000 5.96794895 35 2.00000 5.99087047 36 2.00000 5.95666914 37 2.00000 5.98513455 38 2.00000 5.95742664 39 2.00000 5.95195303 40 2.00000 5.96198515 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.64820973097739E-02 6.64507648889011E-02 3.07176257411816E-02 8.06005816206080E+00 -5.66920772312007E-02 -4.94768853451952E-02 8.97893922580107E-02 8.08745680246942E+00 7.44299210773686E-03 8.06724141372353E+00 8.01284147568112E+00 7.14954635805019E-02 8.68236224897574E-02 5.52910309981532E-02 8.07017547804367E+00 7.97530881080002E+00 5.43576430589490E-02 8.05081537807454E+00 -7.08919415446058E-02 8.05864360371472E+00 8.14737748276885E+00 8.05527260295144E+00 8.11201478396604E+00 8.01663956302967E+00 3.99891546562684E+00 4.07797530969286E+00 4.03732628322637E+00 1.21514860611111E+01 4.00015890207790E+00 4.06863243536074E+00 4.06879876153497E+00 1.20978295288105E+01 4.04149309836762E+00 1.21539790256096E+01 1.21016594595551E+01 3.99580010481601E+00 4.00264174352887E+00 4.07067403801119E+00 1.21514111836353E+01 1.21497706018427E+01 4.07513073690544E+00 1.21202765281549E+01 4.07379751802583E+00 1.20944347585697E+01 1.20774321344620E+01 1.21509178493630E+01 1.21403216040504E+01 1.21314423712532E+01 4.11751644280876E+00 4.57627857257075E+00 -8.89790881392830E-02 -9.03506415334451E-02 3.41603776796797E+00 3.95094341511124E+00 3.92061606295410E+00 2.64831338917256E-02 3.28293155777401E+00 1.21674669990675E+01 3.50734575384356E+00 1.17571469981702E-01 8.15072624323415E+00 4.50779606943356E+00 3.72966505716631E+00 1.21728489235348E+01 8.32753740798051E-02 4.77790272663964E+00 3.88931764194037E+00 1.15070409930438E+01 -3.62812249817153E-02 -1.65204513689284E-01 1.26178118989837E+01 4.40427664423582E+00 3.98879245663966E+00 8.20037529486952E+00 4.78179695785551E+00 1.21075621364799E+01 1.26292803716913E+01 -1.33535825248274E-01 8.21576691892855E+00 1.15847088235129E+01 3.64761077238037E+00 1.21010648247261E+01 7.94490696847673E+00 3.38090323354919E+00 4.13738762616871E+00 3.52879685640003E+00 8.21103004998620E+00 -1.41095052212029E-01 4.49594660296362E+00 1.17648746594785E+01 4.00923453464784E+00 7.28007633230125E-02 1.29380197781866E+01 1.20453399882026E+01 4.52219834967081E+00 8.07463700361750E+00 7.98155158962901E+00 3.55777502882408E+00 1.16538050412332E+01 1.21089254224851E+01 1.45805669888996E-01 1.14461093687377E+01 4.10713997895467E+00 1.27052024331947E+01 8.11958455291161E+00 2.97549010387061E-02 1.14735421597777E+01 1.16626006295031E+01 3.95362676360264E+00 8.07501516106552E+00 1.14082985625869E+01 1.22075923430831E+01 1.15814208715471E+01 8.14919521378427E+00 8.08050958017716E+00 1.27106639409578E+01 1.24447810774790E+01 1.21249936308513E+01 7.93997304440739E+00 1.28272890404179E+01 Reduced coordinates (xred) 1.02170676861204E-03 4.11920855643639E-03 1.90415124638573E-03 4.99633986185781E-01 -3.51427842859818E-03 -3.06701675745181E-03 5.56594395090544E-03 5.01332397245376E-01 4.61382751980918E-04 5.00079267918228E-01 4.96707076633017E-01 4.43192378326377E-03 5.38209920169549E-03 3.42742914039535E-03 5.00261147282188E-01 4.94380468736441E-01 3.36956946651391E-03 4.99061036349234E-01 -4.39451212760542E-03 4.99546299296811E-01 5.05046813165338E-01 4.99337334731677E-01 5.02854719037742E-01 4.96942515817659E-01 2.47888294890450E-01 2.52789126155398E-01 2.50269338491381E-01 7.53257023301876E-01 2.47965374124634E-01 2.52209971830314E-01 2.52220282203734E-01 7.49930914906720E-01 2.50527634699282E-01 7.53411559381485E-01 7.50168328027849E-01 2.47695177159904E-01 2.48119282687857E-01 2.52336528494043E-01 7.53252381730939E-01 7.53150683901443E-01 2.52612794271410E-01 7.51322379277679E-01 2.52530149524947E-01 7.49720476898270E-01 7.48666503255935E-01 7.53221800491442E-01 7.52564951101815E-01 7.52014537396660E-01 2.55240236750356E-01 2.83678387815193E-01 -5.51571410532342E-03 -5.60073516544649E-03 2.11756358658164E-01 2.44914561160160E-01 2.43034602536530E-01 1.64165983507387E-03 2.03505253635334E-01 7.54247663762969E-01 2.17416438528104E-01 7.28812386059265E-03 5.05254399079287E-01 2.79433234078279E-01 2.31197763363704E-01 7.54581283238277E-01 5.16214725328567E-03 2.96176843506612E-01 2.41094448441114E-01 7.13308594672436E-01 -2.24903253758689E-03 -1.02408429382049E-02 7.82164040168627E-01 2.73016180749476E-01 2.47260780891076E-01 5.08332088232411E-01 2.96418242542003E-01 7.50534228365265E-01 7.82874957958441E-01 -8.27773637930475E-03 5.09286197784459E-01 7.18123136572184E-01 2.26111310069334E-01 7.50131467280202E-01 4.92495892550766E-01 2.09578408185417E-01 2.56472029170800E-01 2.18746168371595E-01 5.08992564579323E-01 -8.74632439994239E-03 2.78698698911472E-01 7.29291415136437E-01 2.48527962431927E-01 4.51283785365934E-03 8.02013368284810E-01 7.46677147020722E-01 2.80326015313900E-01 5.00537712260021E-01 4.94767451610322E-01 2.20542492853316E-01 7.22406333789355E-01 7.50618736939198E-01 9.03833031851229E-03 7.09531511464757E-01 2.54597011367401E-01 7.87581281593546E-01 5.03323960544035E-01 1.84447301937712E-03 7.11232039483776E-01 7.22951562463858E-01 2.45080898930450E-01 5.00561153817062E-01 7.07187661902110E-01 7.56734988937867E-01 7.17919320109076E-01 5.05159492276925E-01 5.00901746709486E-01 7.87919834348300E-01 7.71438053166658E-01 7.51614787195349E-01 4.92190044118814E-01 7.95149293759254E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.32715E-01 5.26204E-02 (free atoms) 2.53622248256615E-03 -2.22128347047320E-03 -8.96636916680077E-04 6.89683339022730E-03 1.60540337669053E-02 8.31819895323696E-03 -6.42464757210449E-04 8.78164842688030E-04 -2.50359386068821E-03 8.03830747812319E-03 7.78327144010702E-03 -1.06260638270911E-02 1.32409471412554E-03 2.93055950727432E-03 1.01349611212168E-02 1.50440824541880E-02 2.49890362959677E-03 1.70567122595661E-03 5.02022449042283E-03 4.09796728797438E-03 -1.37281773364784E-02 8.13843548861965E-03 -2.62180673000597E-03 2.87724734160459E-03 1.39713875423785E-02 1.88448816682870E-03 1.99235365795893E-02 -1.93592551135458E-02 1.75235355955015E-02 1.15697806591048E-02 1.02190912457287E-02 2.46556079091790E-02 -3.37025752316895E-03 -1.98724332554873E-02 1.45951886409405E-03 9.20638781350896E-03 6.84323176718653E-03 -2.34842308701553E-03 -9.72787482298847E-03 -3.92529509332340E-02 -1.80355080012603E-02 2.12938947443846E-02 4.28312809534094E-03 1.08251446176355E-02 1.37993181791695E-02 1.45189948026250E-04 3.54958236990675E-03 -2.95165442211765E-02 -9.47331893863242E-02 -5.66697604457070E-02 1.02090044006593E-01 1.32714511917903E-01 2.70192947850096E-02 -9.26470131051849E-02 1.22213982281952E-01 -3.01278184993429E-02 -7.04538457875331E-02 -9.51219734076243E-02 4.74568100554289E-02 -5.92016701646454E-02 -1.03771518216990E-01 1.45398428649560E-02 2.36320458775266E-02 -1.02747882799462E-01 -8.96856131127180E-02 8.97962345926531E-02 4.78827894909448E-02 4.31669332859929E-02 6.33339653184229E-02 7.04513201082352E-02 -3.56950858201165E-02 9.77385469470392E-02 6.48202409640462E-02 -5.52286008609977E-02 7.97861782778352E-02 -8.30613322298861E-03 -3.85423834092367E-02 7.12410065573920E-02 -6.04439624456524E-02 3.93681415306227E-02 -9.07430812952479E-02 4.59018536831024E-03 7.32896985332338E-02 2.53289390485091E-02 -1.01309191627027E-01 2.66013875741859E-02 -5.11926190680919E-02 9.03149842484481E-02 3.71826444928104E-02 -1.13641706704508E-02 4.01131084440216E-02 -7.26758819963598E-02 -1.63186344854286E-02 6.99996974387182E-02 4.87327857555598E-03 -5.45111172614395E-03 1.12383637810507E-01 -1.04599987077522E-02 -5.64231088619287E-02 -1.19607940728953E-02 -5.24427740529524E-02 2.31470531967566E-02 -9.63297989599760E-02 -4.31604132185879E-03 -8.07450584296435E-02 -4.74823029465580E-02 7.41181218636516E-03 -6.02416630654639E-02 1.13181904506913E-01 -9.23625018890305E-03 -6.38313861837363E-02 -1.00043135653082E-01 3.67591083119617E-02 -8.74924383107220E-02 -9.90478013641100E-03 -6.14743243833419E-02 4.23732803924075E-02 -3.98448247424643E-02 8.99718238942275E-02 9.91786588295854E-02 Reduced forces (fred) -4.09141517322810E-02 3.58335791028057E-02 1.44644797962264E-02 -1.11259201327840E-01 -2.58982474120228E-01 -1.34188564469979E-01 1.03641934963668E-02 -1.41664896777271E-02 4.03877892402261E-02 -1.29673376090373E-01 -1.25559153766299E-01 1.71418868307887E-01 -2.13601970702626E-02 -4.72755671733436E-02 -1.63496436122859E-01 -2.42690014947275E-01 -4.03121267824355E-02 -2.75157608703023E-02 -8.09858866653728E-02 -6.61081023319627E-02 2.21461931834952E-01 -1.31288633680062E-01 4.22947904221892E-02 -4.64155392970901E-02 -2.25385380718257E-01 -3.04004224098295E-02 -3.21405004594153E-01 3.12302058113661E-01 -2.82688367904914E-01 -1.86642837783248E-01 -1.64853617010260E-01 -3.97742425982719E-01 5.43687427375367E-02 3.20580609585156E-01 -2.35448493466751E-02 -1.48516760850969E-01 -1.10394503946888E-01 3.78845859045171E-02 1.56929350353239E-01 6.33225673797026E-01 2.90947468530330E-01 -3.43511520196551E-01 -6.90951026521404E-02 -1.74630424757411E-01 -2.22609570597811E-01 -2.34219340155740E-03 -5.72615977765691E-02 4.76158687646323E-01 1.52822873832161E+00 9.14192344498782E-01 -1.64690896778691E+00 -2.14094059768396E+00 -4.35873246188794E-01 1.49457469830993E+00 -1.97154683757507E+00 4.86019718663458E-01 1.13655618010187E+00 1.53450057312629E+00 -7.65569716649341E-01 9.55036923050214E-01 1.67403438420878E+00 -2.34555659540731E-01 -3.81230399708095E-01 1.65752117407869E+00 1.44680161473203E+00 -1.44858615218725E+00 -7.72441585099106E-01 -6.96365744890560E-01 -1.02169879995037E+00 -1.13651543603200E+00 5.75830459425378E-01 -1.57671094210858E+00 -1.04567528769899E+00 8.90943665676422E-01 -1.28710467107573E+00 1.33993921010450E-01 6.21762851551462E-01 -1.14925459887115E+00 9.75077489376846E-01 -6.35083919913874E-01 1.46386061250115E+00 -7.40485276545303E-02 -1.18230394486839E+00 -4.08604553650930E-01 1.63431231549884E+00 -4.29131598265086E-01 8.25835508723018E-01 -1.45695458290426E+00 -5.99827644870910E-01 1.83325952797295E-01 -6.47101670540977E-01 1.17240190232359E+00 2.63250993156136E-01 -1.12922989284588E+00 -7.86153661378448E-02 8.79369273816271E-02 -1.81296445450340E+00 1.68739918201271E-01 9.10213379564482E-01 1.92950636981131E-01 8.46002915601178E-01 -3.73406533991869E-01 1.55398512475957E+00 6.96260563649977E-02 1.30257325409391E+00 7.65980966065714E-01 -1.19566800818391E-01 9.71814010879485E-01 -1.82584203325057E+00 1.48998498461277E-01 1.02972315621175E+00 1.61388839505195E+00 -5.92995190823021E-01 1.41142148257048E+00 1.59783173661474E-01 9.91699211227975E-01 -6.83562595666024E-01 6.42773737897739E-01 -1.45141874569061E+00 -1.59994271947786E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 9.08576E-04 3.13114E-04 (free atoms) 3.43672932886821E-05 5.19738695013040E-05 4.15872803802626E-06 -2.83758427045316E-05 -4.49839822132977E-05 -1.62354928100999E-05 5.05710571911930E-05 1.85764513231485E-05 2.74745615954511E-05 2.47305406818533E-05 -4.46125519946509E-05 3.09613936063504E-05 4.75624878902799E-05 4.36496079570457E-05 3.12925800564506E-05 -4.97401542689869E-05 4.27033369721210E-05 -3.62444600147090E-05 -3.78615177237632E-05 -5.30470111569048E-06 3.75668686775190E-05 -3.04811345040475E-05 3.58848246772611E-05 -1.69006293463992E-05 -2.01524568533321E-05 3.02674840290611E-05 1.15611721937976E-05 3.33294039610405E-05 -2.36269814470184E-05 2.93656629444748E-05 3.03599434672012E-05 2.32283313081036E-06 6.12047523555011E-06 3.97997399810636E-05 5.82261784722119E-07 -2.04791752276647E-05 -1.68125897589972E-05 2.49561695435841E-05 3.87637313359201E-05 2.91249914259330E-05 2.71685542304395E-05 2.29312383262496E-05 3.23451697311519E-05 -2.23085436292505E-06 -1.11711980515586E-05 4.06396340914863E-05 3.22284951972127E-05 2.10393354930001E-05 6.62180756210019E-05 -1.62421720084746E-04 -6.51337420247462E-05 2.25924786792323E-04 -1.07109753245457E-04 -4.91030108799563E-04 -8.07746349315130E-04 4.82242174162422E-05 -5.18366271918063E-04 1.70208989125343E-05 3.03001941523422E-04 1.07791449309755E-04 -1.38700010363266E-04 -4.92324303241899E-04 -6.08797926347790E-04 9.01988601882415E-04 1.71560869521270E-05 5.93111357695186E-04 -1.40312648880183E-04 1.77947611972753E-05 -2.27795848944587E-05 -6.03007574193695E-07 -2.12236319931262E-04 5.11627681962989E-04 6.79103320270633E-04 2.19353425089612E-04 5.95866715345911E-04 3.84766727461934E-05 -2.07216504881326E-04 -2.51282011612574E-04 -2.28968894512726E-05 3.07505059711583E-04 -4.53555841161196E-04 -8.26755539820942E-04 -6.61626452519144E-05 3.87626558219684E-05 5.58876303551521E-05 4.41023564503737E-04 1.98361051675545E-04 5.81127689010652E-05 -4.70858461533155E-04 -5.47725187753536E-04 7.76697498594640E-04 5.56342859275289E-05 7.94478933816150E-04 2.69832644222544E-05 -3.27057312697181E-04 -5.57437477481544E-05 1.14956794351641E-04 5.17321730259761E-04 -7.01948624842759E-04 -8.03724291569727E-04 1.89059186959073E-04 4.34388576408335E-05 1.31646375373111E-05 1.15615780205152E-04 -1.10049558996083E-04 -5.90629688251908E-05 -1.68366788688395E-04 -6.12650604856305E-04 -9.08576214381110E-04 4.26330694581525E-05 -2.05543071764031E-04 6.88672688666848E-05 3.21107332697316E-04 -6.93896605024537E-05 3.10072453758304E-05 9.35380050239159E-05 4.90934600337192E-04 8.75747864457559E-04 -3.37727223655621E-05 5.13835725650097E-04 Kinetic energy of ions (ekin) [Ha]= 1.77692978926270E-01 Total energy (etotal) [Ha]= -1.23593378504877E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 3.95111E-03 Relative = 3.19686E-06 --- Iteration: (10/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9462564972 -1.236E+03 2.345E-06 4.155E+01 ETOT 2 -1235.9462468601 9.637E-06 9.830E-07 8.407E-01 ETOT 3 -1235.9444446132 1.802E-03 6.378E-06 2.200E+00 ETOT 4 -1235.9467478682 -2.303E-03 1.283E-06 2.819E-02 ETOT 5 -1235.9469401371 -1.923E-04 6.501E-07 7.210E-03 ETOT 6 -1235.9469476814 -7.544E-06 3.590E-07 6.728E-04 ETOT 7 -1235.9469486391 -9.578E-07 3.547E-07 5.861E-04 ETOT 8 -1235.9469489506 -3.115E-07 2.604E-07 8.488E-05 ETOT 9 -1235.9469490216 -7.094E-08 2.709E-07 3.347E-05 ETOT 10 -1235.9469490527 -3.118E-08 1.461E-07 5.302E-06 ETOT 11 -1235.9469490562 -3.473E-09 1.734E-07 1.785E-06 ETOT 12 -1235.9469490573 -1.117E-09 1.101E-07 1.542E-07 ETOT 13 -1235.9469490575 -1.764E-10 1.024E-07 9.956E-08 At SCF step 13 vres2 = 9.96E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59110689E-02 sigma(3 2)= -4.30549074E-05 sigma(2 2)= 1.59855778E-02 sigma(3 1)= -3.42303748E-05 sigma(3 3)= 1.58704722E-02 sigma(2 1)= -5.50070606E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24973580 2 2.00000 5.25135517 3 2.00000 5.24252827 4 2.00000 5.25285802 5 2.00000 5.23889693 6 2.00000 5.22536587 7 2.00000 5.24314331 8 2.00000 5.23566417 9 2.00000 10.75813676 10 2.00000 10.77335404 11 2.00000 10.77640762 12 2.00000 10.76732758 13 2.00000 10.75038245 14 2.00000 10.77251264 15 2.00000 10.79253492 16 2.00000 10.76364122 17 2.00000 6.00266624 18 2.00000 5.98718290 19 2.00000 5.95589752 20 2.00000 5.97639193 21 2.00000 5.94464728 22 2.00000 5.96082580 23 2.00000 5.98355687 24 2.00000 5.99089324 25 2.00000 5.97292319 26 2.00000 5.99068864 27 2.00000 5.96480710 28 2.00000 5.97005592 29 2.00000 5.98056659 30 2.00000 6.02044694 31 2.00000 5.95030463 32 2.00000 5.98855830 33 2.00000 5.94086037 34 2.00000 5.98836464 35 2.00000 5.99210509 36 2.00000 5.95409620 37 2.00000 5.96839282 38 2.00000 5.95089885 39 2.00000 5.94212609 40 2.00000 5.97340316 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.96557353124274E-02 7.12018164136434E-02 3.11172745817057E-02 8.05751714439682E+00 -6.05443313812971E-02 -5.08297319466916E-02 9.43735648634729E-02 8.08918745474600E+00 9.90287506200353E-03 8.06961677354632E+00 8.00887238821393E+00 7.41395526240177E-02 9.11668305614720E-02 5.93573253918272E-02 8.07320913133523E+00 7.97095962673731E+00 5.83223576453825E-02 8.04749112324557E+00 -7.43087644952629E-02 8.05824766132936E+00 8.15059404392418E+00 8.05257201886247E+00 8.11527645604444E+00 8.01514343356658E+00 3.99720884069791E+00 4.08077907289125E+00 4.03861489873888E+00 1.21542597214428E+01 3.99821353495154E+00 4.07143564778871E+00 4.07167840019330E+00 1.20982934327945E+01 4.04202932505299E+00 1.21573748687643E+01 1.21017279958264E+01 3.99406461351684E+00 4.00116517571937E+00 4.07294419898867E+00 1.21548422832314E+01 1.21519384170042E+01 4.07739629793698E+00 1.21226152826290E+01 4.07677857179449E+00 1.20943580531080E+01 1.20765863755994E+01 1.21546213062352E+01 1.21433221325460E+01 1.21330974347061E+01 4.11005233521012E+00 4.55154883713715E+00 -7.90377539966399E-02 -4.74445609488246E-02 3.41540431796588E+00 3.88959604433235E+00 3.85268952983510E+00 2.76853142169881E-02 3.22152170750805E+00 1.21555303932797E+01 3.54583490201017E+00 1.15570365203756E-01 8.11959531735097E+00 4.45642268696566E+00 3.68667765064354E+00 1.22606440929666E+01 7.07134037644669E-02 4.84933832607771E+00 3.89394747735388E+00 1.15173280015663E+01 -3.04733634865793E-02 -1.50555852853004E-01 1.25896391175453E+01 4.45161360408766E+00 4.06937291806777E+00 8.20670390722772E+00 4.85289746880784E+00 1.21102898832078E+01 1.26020784356318E+01 -1.42004711351940E-01 8.20058618667643E+00 1.16231584010946E+01 3.60182479328315E+00 1.20079417589779E+01 7.95364296363426E+00 3.38827261289351E+00 4.12558886883213E+00 3.58045952701566E+00 8.21645119933846E+00 -1.19754369366358E-01 4.44835172447228E+00 1.17284127395327E+01 4.09904245890888E+00 6.69256346046982E-02 1.30220808770857E+01 1.20581303559538E+01 4.48713316105794E+00 8.06732829205148E+00 8.01049883539037E+00 3.61373547793773E+00 1.15726443673051E+01 1.20168484747734E+01 1.49579763004996E-01 1.14538025441760E+01 4.09415867393706E+00 1.27118254472392E+01 8.09620069511083E+00 1.65278704783627E-02 1.14623010369338E+01 1.15907281485640E+01 3.86696610896183E+00 8.07912193779697E+00 1.13843945308225E+01 1.21967992880463E+01 1.16203227080956E+01 8.12815193080015E+00 8.08236119114296E+00 1.27070448239983E+01 1.24772389170534E+01 1.22194850844995E+01 7.95363703884205E+00 1.28910234826069E+01 Reduced coordinates (xred) 1.21843703706597E-03 4.41372092398413E-03 1.92892503079903E-03 4.99476471344213E-01 -3.75307535265428E-03 -3.15087820443059E-03 5.85011168098608E-03 5.01439678443386E-01 6.13868143683907E-04 5.00226513815592E-01 4.96461037342372E-01 4.59582790431097E-03 5.65132980997068E-03 3.67949417963779E-03 5.00449200055045E-01 4.94110867683171E-01 3.61533768717426E-03 4.98854969512259E-01 -4.60631715885986E-03 4.99521755271406E-01 5.05246204191994E-01 4.99169928545980E-01 5.03056906440040E-01 4.96849772426425E-01 2.47782503120835E-01 2.52962928298630E-01 2.50349218325029E-01 7.53428959402082E-01 2.47844782993355E-01 2.52383739831903E-01 2.52398787781821E-01 7.49959671795573E-01 2.50560874791466E-01 7.53622063898665E-01 7.50172576514615E-01 2.47587595996300E-01 2.48027751901639E-01 2.52477253232705E-01 7.53465071755468E-01 7.53285064337498E-01 2.52753233864571E-01 7.51467356050438E-01 2.52714941712239E-01 7.49715722012534E-01 7.48614075610449E-01 7.53451373638746E-01 7.52750950505635E-01 7.52117132928075E-01 2.54777545072722E-01 2.82145419188470E-01 -4.89946192626674E-03 -2.94103524231081E-03 2.11717091801372E-01 2.41111706293858E-01 2.38823912758908E-01 1.71618164818587E-03 1.99698525735543E-01 7.53507726927360E-01 2.19802337753235E-01 7.16407761466268E-03 5.03324627819586E-01 2.76248655586390E-01 2.28533022136667E-01 7.60023607547742E-01 4.38344477039998E-03 3.00605056378675E-01 2.41381446757569E-01 7.13946274819485E-01 -1.88900970255467E-03 -9.33278884495216E-03 7.80417640972865E-01 2.75950545920191E-01 2.52255873524716E-01 5.08724391830720E-01 3.00825683653802E-01 7.50703318332557E-01 7.81188740381336E-01 -8.80271315210835E-03 5.08345161179531E-01 7.20506582861035E-01 2.23273088460036E-01 7.44358872640053E-01 4.93037427114921E-01 2.10035227764567E-01 2.55740637406424E-01 2.21948679512047E-01 5.09328615561353E-01 -7.42343935076271E-03 2.75748345652907E-01 7.27031181520227E-01 2.54095055160963E-01 4.14864519873495E-03 8.07224221740411E-01 7.47470007605082E-01 2.78152363510063E-01 5.00084653408559E-01 4.96561858982831E-01 2.24011418473606E-01 7.17375274432100E-01 7.44910989985519E-01 9.27228212752773E-03 7.10008402801440E-01 2.53792314795561E-01 7.87991834822946E-01 5.01874421365720E-01 1.02454419611217E-03 7.10535214857601E-01 7.18496267796423E-01 2.39708901923348E-01 5.00815728311123E-01 7.05705877721874E-01 7.56065939533666E-01 7.20330801425195E-01 5.03855042712370E-01 5.01016526001286E-01 7.87695489337807E-01 7.73450078321247E-01 7.57472206670181E-01 4.93037059843681E-01 7.99100120511119E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30322E-01 5.06203E-02 (free atoms) 6.32299383690480E-03 -2.44057524121610E-03 -2.98864344635603E-03 1.26755311451265E-02 1.67826585077962E-02 7.99985562665402E-03 3.57978306706810E-03 1.14627242932984E-03 -2.17548297794959E-03 1.23615438219874E-02 8.02945223462308E-03 -1.21066576021737E-02 5.00646614607045E-03 3.91255794134092E-03 9.75999740350367E-03 1.97886357011309E-02 1.92096745891311E-03 1.50917290724818E-03 8.75113060703779E-03 3.80726039840103E-03 -1.79544690946677E-02 1.33427742680252E-02 -1.98332020753287E-03 5.41012012383147E-04 1.96109054289745E-02 1.64270153449079E-03 2.08968778699755E-02 -9.13454181242814E-03 1.45277830919336E-02 9.45492076175347E-03 1.24909822188147E-02 2.51045602761920E-02 -6.03959178723682E-03 -1.41276528376290E-02 3.02096511675893E-03 7.09733359800650E-03 1.55027693644826E-02 -4.38283800307462E-03 -8.21038222755327E-03 -3.08432937952220E-02 -1.25600192168830E-02 2.06079721322173E-02 7.53896476110372E-03 1.12001573717533E-02 1.02377329420867E-02 5.12438595139128E-03 3.88828359399349E-03 -3.56023455494831E-02 -8.22666234320270E-02 -3.06420836234025E-02 1.00177524201930E-01 9.61868417515047E-02 3.58269698380582E-02 -3.33035334232644E-02 -7.08261303371931E-03 -2.99898680452356E-02 2.70494223983263E-03 -7.73400144464436E-02 4.53801318842516E-03 -6.13188339240526E-02 -7.62889877877871E-02 6.29457871359983E-02 -4.55701258806182E-02 -2.40678380624310E-03 -8.52724465777290E-02 2.48165137944803E-03 7.04822652040657E-02 5.02659130067813E-02 5.43123662577284E-02 9.22152022372530E-02 1.09831445179337E-03 8.39806945689158E-02 -5.27395284254074E-02 -4.87311621514561E-02 -2.09758077781121E-03 -6.69716374310362E-03 -9.28161002510725E-03 6.48376463559657E-02 -7.03770284924444E-02 -5.14502041903901E-03 -6.90336410697956E-02 1.30321548757188E-01 8.17326968799251E-02 3.45920974328544E-02 -9.85557086122407E-02 -4.47021516869947E-02 -4.68231312383649E-02 1.19214254903147E-01 8.56195544422727E-02 -9.31699284292802E-02 -9.74681912018827E-02 -7.51583301932643E-02 -1.73916413583412E-02 5.70850542239101E-02 4.67272589443314E-02 6.56152129923407E-03 1.00266108692488E-01 -6.93224179419658E-02 4.76581949212029E-02 1.23005168512790E-01 -4.97271528491030E-02 2.74472044490298E-02 -7.79771296142930E-02 1.64491417869427E-03 -5.38165981601305E-02 -2.08580806778986E-02 5.29610282263832E-03 3.22027722486994E-02 8.93744430160031E-03 -1.69811795161158E-02 -8.02813983604507E-02 -9.74937051230541E-02 -8.43764080089975E-03 -8.25399584513815E-02 -8.78277630947409E-03 -7.31153720466064E-02 8.91141489668206E-02 -1.09370931750766E-01 9.71940437011816E-02 3.62483041834214E-02 Reduced forces (fred) -1.02002064496979E-01 3.93711775759243E-02 4.82125729420145E-02 -2.04480722067501E-01 -2.70736594040550E-01 -1.29053073693320E-01 -5.77487931683669E-02 -1.84915812482977E-02 3.50947289769174E-02 -1.99415502013176E-01 -1.29530523963370E-01 1.95303696545158E-01 -8.07639380814896E-02 -6.31170925948875E-02 -1.57447549423812E-01 -3.19228793694674E-01 -3.09889036261610E-02 -2.43458646636254E-02 -1.41172585586057E-01 -6.14184404937832E-02 2.89640154939611E-01 -2.15244638309179E-01 3.19947735115870E-02 -8.72756539135894E-03 -3.16361662213736E-01 -2.64999385089451E-02 -3.37106873620194E-01 1.47357746525615E-01 -2.34361112182726E-01 -1.52526075816373E-01 -2.01503592566816E-01 -4.04984892048217E-01 9.74302437907673E-02 2.27906240794341E-01 -4.87339837157913E-02 -1.14493655710222E-01 -2.50089517938201E-01 7.07036154392757E-02 1.32449273100936E-01 4.97561712718600E-01 2.02617292265294E-01 -3.32446267828621E-01 -1.21618016660757E-01 -1.80680102508075E-01 -1.65154343464102E-01 -8.26662115769347E-02 -6.27255006358216E-02 5.74334380303585E-01 1.32711902711105E+00 4.94315805249326E-01 -1.61605634108841E+00 -1.55167894974581E+00 -5.77958002556243E-01 5.37250114714647E-01 1.14256184666191E-01 4.83794312237295E-01 -4.36359262597467E-02 1.24764333878034E+00 -7.32068899438424E-02 9.89190850747768E-01 1.23068825519342E+00 -1.01543673849320E+00 7.35133868402701E-01 3.88260566698366E-02 1.37560874168027E+00 -4.00338147711032E-02 -1.13701464000755E+00 -8.10885955730599E-01 -8.76163037463318E-01 -1.48760875762781E+00 -1.77179267352620E-02 -1.35477029471737E+00 8.50790134981694E-01 7.86127469518266E-01 3.38380165005282E-02 1.08038145487942E-01 1.49730239952320E-01 -1.04595607018193E+00 1.13531696923274E+00 8.29990852684414E-02 1.11364554362899E+00 -2.10233749463593E+00 -1.31850576383595E+00 -5.58037133112094E-01 1.58989333308164E+00 7.21131773514841E-01 7.55347257283451E-01 -1.92315545946232E+00 -1.38120825983573E+00 1.50301032927694E+00 1.57234958341270E+00 1.21244857129441E+00 2.80560659918378E-01 -9.20891832722576E-01 -7.53800652594007E-01 -1.05849971710616E-01 -1.61748537947629E+00 1.11830407057052E+00 -7.68818442268445E-01 -1.98431019478032E+00 8.02194717091213E-01 -4.42776252940677E-01 1.25792123310054E+00 -2.65356327200377E-02 8.68165343527328E-01 3.36481000214239E-01 -8.54363353233678E-02 -5.19492717630308E-01 -1.44178184196405E-01 2.73939120125020E-01 1.29509352447494E+00 1.57276117208414E+00 1.36115391438848E-01 1.33152844723586E+00 1.41683091695065E-01 1.17949172300147E+00 -1.43758279779640E+00 1.76436370527879E+00 -1.56792705639947E+00 -5.84754936758469E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.83064E-04 3.41797E-04 (free atoms) 2.94488662785541E-05 4.29881633437559E-05 3.48659339969373E-06 -2.19500356729228E-05 -3.22556035743772E-05 -1.08386669007646E-05 4.17520051067949E-05 1.59669873876911E-05 2.20104406807133E-05 2.31615761861630E-05 -3.48314978092121E-05 2.22111204520331E-05 3.99099254500179E-05 3.76738161085882E-05 2.95565368193994E-05 -3.69785186604493E-05 3.66672988751415E-05 -3.00506806152118E-05 -3.02914827261441E-05 -2.86873350084369E-06 2.68738454385262E-05 -2.31809229961521E-05 2.93119582804695E-05 -1.31399038733477E-05 -1.39124778913025E-05 2.58338756012581E-05 1.41578627985521E-05 2.30122834122915E-05 -1.56671892867104E-05 2.69898952007766E-05 2.75260111654935E-05 7.19268948143545E-06 4.49356897482808E-06 2.86334264677525E-05 8.00934737088995E-07 -1.47473437172515E-05 -1.26657743969316E-05 2.04528270410535E-05 3.01715443541102E-05 1.50940312026953E-05 1.85302830273795E-05 2.39135060630545E-05 2.77406894499426E-05 5.97109040511827E-07 -6.07044744811210E-06 3.38426594798545E-05 2.78306247225041E-05 1.15780281743871E-05 -2.16507376043081E-04 -3.14601509679209E-04 2.50652405892197E-04 5.99685724341861E-04 3.65216024792149E-05 -7.05379685447075E-04 -4.29037775211933E-04 -3.61945132499487E-05 -6.71199979970194E-04 -2.57965376731167E-04 4.25846346292090E-04 -1.10975709806990E-04 -4.46818878318413E-04 -4.46448378939724E-04 -3.55618983788351E-04 6.40986800559745E-04 -2.55164772794452E-04 7.93056002436050E-04 1.17261775908909E-04 1.61547005226261E-04 1.52214848749276E-04 2.44106096683520E-04 -3.13205895151037E-04 5.85389006061503E-04 8.37472191573411E-04 -2.86757582286712E-05 7.74321616417053E-04 1.19078225265150E-05 -3.08797085905087E-04 3.42001617373703E-05 -2.33296078250941E-04 4.12819586187486E-04 -5.60269642545297E-04 -8.43345386319308E-04 1.94547564785803E-04 1.06968081713062E-04 -2.66394376706501E-04 5.13510058480371E-04 -3.06444115948767E-05 3.36329984026014E-04 -3.76483286474780E-04 -3.50816468474010E-04 8.83063795821098E-04 -1.67456926758632E-04 7.42214008021932E-04 2.26426354915030E-04 -3.12634709696338E-04 -7.52890098691740E-05 4.40359366176290E-04 4.94732293490023E-04 -8.29623178893400E-04 -8.59706487505512E-04 -4.76451894900214E-05 1.06509023865322E-04 -2.69398290652727E-04 5.37327028517282E-05 -3.40006456669426E-04 -1.95156546408548E-04 -9.10644649705771E-05 -7.50769285692716E-04 -6.14287061758782E-04 2.30467033899828E-05 -3.18273774248711E-04 -2.55226460443580E-04 4.12865001618508E-04 -3.29194123914913E-04 1.40251749976533E-06 -1.29312258872781E-04 3.62799968633845E-04 8.00641273392987E-04 2.65678182733821E-04 7.37409166833941E-04 Kinetic energy of ions (ekin) [Ha]= 2.08369601562548E-01 Total energy (etotal) [Ha]= -1.23594694905751E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31640E-02 Relative =-1.06510E-05 --- Iteration: (11/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9510738498 -1.236E+03 5.398E-06 4.684E+01 ETOT 2 -1235.9514739292 -4.001E-04 2.795E-06 3.927E-01 ETOT 3 -1235.9510751104 3.988E-04 1.933E-06 6.617E-01 ETOT 4 -1235.9516331111 -5.580E-04 2.006E-06 4.491E-02 ETOT 5 -1235.9517229752 -8.986E-05 1.271E-06 7.801E-03 ETOT 6 -1235.9517301872 -7.212E-06 1.348E-06 1.330E-03 ETOT 7 -1235.9517313212 -1.134E-06 8.752E-07 4.354E-04 ETOT 8 -1235.9517315503 -2.291E-07 1.010E-06 8.403E-05 ETOT 9 -1235.9517316295 -7.925E-08 6.469E-07 1.818E-05 ETOT 10 -1235.9517316439 -1.436E-08 6.779E-07 4.455E-06 ETOT 11 -1235.9517316464 -2.502E-09 4.662E-07 9.963E-07 ETOT 12 -1235.9517316475 -1.069E-09 4.952E-07 1.073E-07 ETOT 13 -1235.9517316476 -1.323E-10 3.186E-07 3.516E-08 At SCF step 13 vres2 = 3.52E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59024106E-02 sigma(3 2)= -4.86349006E-05 sigma(2 2)= 1.60036170E-02 sigma(3 1)= -4.40206957E-05 sigma(3 3)= 1.58454967E-02 sigma(2 1)= -5.44706430E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24981399 2 2.00000 5.26089000 3 2.00000 5.23839201 4 2.00000 5.26019991 5 2.00000 5.23265030 6 2.00000 5.22550451 7 2.00000 5.24776259 8 2.00000 5.23022913 9 2.00000 10.75903903 10 2.00000 10.76240247 11 2.00000 10.78081622 12 2.00000 10.76584559 13 2.00000 10.74909920 14 2.00000 10.76834177 15 2.00000 10.78416420 16 2.00000 10.76116516 17 2.00000 5.99521138 18 2.00000 5.97777921 19 2.00000 5.95035616 20 2.00000 5.97416548 21 2.00000 5.93602152 22 2.00000 5.96730737 23 2.00000 5.96744567 24 2.00000 5.96062315 25 2.00000 5.98540870 26 2.00000 5.99071114 27 2.00000 5.95475634 28 2.00000 5.97953757 29 2.00000 5.95940291 30 2.00000 6.00362856 31 2.00000 5.96446829 32 2.00000 5.98402999 33 2.00000 5.90973093 34 2.00000 5.96806839 35 2.00000 5.98308312 36 2.00000 5.94235684 37 2.00000 5.96957891 38 2.00000 5.95341028 39 2.00000 5.95676571 40 2.00000 5.95710195 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.23718705654847E-02 7.50483975576523E-02 3.14149444211204E-02 8.05566815492622E+00 -6.31431979460762E-02 -5.16446187253481E-02 9.81397932793698E-02 8.09065019994696E+00 1.18450802438795E-02 8.07187372896076E+00 8.00587517611927E+00 7.59376876709086E-02 9.48056075797610E-02 6.28257942198709E-02 8.07608678540755E+00 7.96791310706793E+00 6.16911028339773E-02 8.04480524195150E+00 -7.69502380898347E-02 8.05806985701455E+00 8.15275225185656E+00 8.05063641835221E+00 8.11787717562214E+00 8.01401158225500E+00 3.99613297004858E+00 4.08314208481311E+00 4.04015785578608E+00 1.21560885177936E+01 3.99702546422056E+00 4.07403041440089E+00 4.07430396376807E+00 1.20992680667068E+01 4.04239181216259E+00 1.21597057109031E+01 1.21018196465025E+01 3.99285063607256E+00 4.00010858864949E+00 4.07476460341941E+00 1.21574454925062E+01 1.21527894080833E+01 4.07883679351091E+00 1.21250592293675E+01 4.07934565591582E+00 1.20945541803778E+01 1.20762180449724E+01 1.21576863812590E+01 1.21458877289949E+01 1.21337579768881E+01 4.07421496760015E+00 4.51335827063490E+00 -3.88486069608435E-02 2.95865033349271E-02 3.42334208846381E+00 3.80986747802182E+00 3.83480850791172E+00 1.92442312417359E-02 3.14869156177997E+00 1.21158739237212E+01 3.59251502310198E+00 9.53763280203044E-02 8.06136246757047E+00 4.41850639364561E+00 3.65854126040864E+00 1.23010462836468E+01 3.22424195209146E-02 4.93651392712685E+00 3.91276999712215E+00 1.15393503940891E+01 -5.83825523186009E-03 -1.16383294352580E-01 1.25551707199535E+01 4.52135444544813E+00 4.15628689495434E+00 8.19464014322379E+00 4.93666128113893E+00 1.21099437009852E+01 1.25675209545102E+01 -1.26695792900800E-01 8.16910770327836E+00 1.16672727407504E+01 3.53555684387131E+00 1.19323957474622E+01 7.98381648143390E+00 3.40229684989181E+00 4.08410875082741E+00 3.63149886809611E+00 8.20490116766722E+00 -7.38290554068258E-02 4.42064994566867E+00 1.16947113657837E+01 4.18584729381206E+00 3.93093779712860E-02 1.30864625797910E+01 1.20906252591856E+01 4.45967140773154E+00 8.05957920164367E+00 8.06962346286427E+00 3.65672148752209E+00 1.14878804054546E+01 1.19369841249840E+01 1.36276631990991E-01 1.14674111735108E+01 4.05326032082413E+00 1.27159489737651E+01 8.05158326157773E+00 -9.27640824300341E-03 1.14553292667836E+01 1.15124467723646E+01 3.83076935125088E+00 8.07962450174352E+00 1.13446438077371E+01 1.21565470509944E+01 1.16639938718708E+01 8.08335638900129E+00 8.08079008367711E+00 1.26848014891833E+01 1.25173410712058E+01 1.22851218855299E+01 7.99310868095416E+00 1.29747708737847E+01 Reduced coordinates (xred) 1.38680722202227E-03 4.65216618474101E-03 1.94737725104901E-03 4.99361854555967E-01 -3.91417618284897E-03 -3.20139212397359E-03 6.08357596604275E-03 5.01530352381568E-01 7.34263269562660E-04 5.00366419956180E-01 4.96275243518533E-01 4.70729228373782E-03 5.87689352550894E-03 3.89450068103921E-03 5.00627582610866E-01 4.93922017337950E-01 3.82416243175793E-03 4.98688474736365E-01 -4.77005915115374E-03 4.99510733380896E-01 5.05379989086668E-01 4.99049942836304E-01 5.03218122136432E-01 4.96779610230172E-01 2.47715811103192E-01 2.53109408763433E-01 2.50444864505802E-01 7.53542324441429E-01 2.47771135818204E-01 2.52544586510624E-01 2.52561543529791E-01 7.50020088261174E-01 2.50583344961763E-01 7.53766550194618E-01 7.50178257837469E-01 2.47512342892981E-01 2.47962255251508E-01 2.52590098066317E-01 7.53626441785394E-01 7.53337816322222E-01 2.52842528573271E-01 7.51618853573961E-01 2.52874072384330E-01 7.49727879722521E-01 7.48591243207051E-01 7.53641374209624E-01 7.52909988958579E-01 7.52158079198782E-01 2.52556026756929E-01 2.79778028706596E-01 -2.40818167354864E-03 1.83403423415852E-03 2.12209145312099E-01 2.36169421685279E-01 2.37715488218908E-01 1.19292836020068E-03 1.95183866499473E-01 7.51049466755390E-01 2.22695986224225E-01 5.91227184697675E-03 4.99714838624795E-01 2.73898266992166E-01 2.26788878790889E-01 7.62528094137574E-01 1.99867150653287E-03 3.06008974337400E-01 2.42548233695428E-01 7.15311418288709E-01 -3.61906908760870E-04 -7.21447018292305E-03 7.78280983576609E-01 2.80273702635473E-01 2.57643573694362E-01 5.07976572599581E-01 3.06018108647718E-01 7.50681858883956E-01 7.79046560796755E-01 -7.85373042814492E-03 5.06393845218402E-01 7.23241181411942E-01 2.19165212430450E-01 7.39675859922888E-01 4.94907849718872E-01 2.10904574522839E-01 2.53169331307952E-01 2.25112551152124E-01 5.08612642022647E-01 -4.57658052926659E-03 2.74031143383420E-01 7.24942071073678E-01 2.59475989741190E-01 2.43674435287885E-03 8.11215171447385E-01 7.49484330294318E-01 2.76450040151317E-01 4.99604295965484E-01 5.00226928478927E-01 2.26676073105994E-01 7.12120851288652E-01 7.39960288311023E-01 8.44763592229742E-03 7.10851986505721E-01 2.51257071651729E-01 7.88247447618023E-01 4.99108636588328E-01 -5.75034166596399E-04 7.10103042627468E-01 7.13643692883409E-01 2.37465105417357E-01 5.00846881687796E-01 7.03241774879240E-01 7.53570748401446E-01 7.23037927999184E-01 5.01078217202888E-01 5.00919134807562E-01 7.86316649903121E-01 7.75935965982470E-01 7.61540958517862E-01 4.95483862769075E-01 8.04291527576112E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27941E-01 4.95724E-02 (free atoms) 5.21572157567092E-03 -3.67300096351885E-03 -4.63112152484429E-03 1.36730395107393E-02 1.55176658341944E-02 7.61347148291890E-03 2.28615430283251E-03 1.37427462302760E-04 -5.48509679315715E-03 1.08537066351930E-02 7.07178482000833E-03 -1.50857540591275E-02 2.68212717491202E-03 4.13075050142810E-03 5.45274786269167E-03 1.83344629579578E-02 -2.04020491571549E-04 -1.72593532074475E-03 7.74249152899764E-03 2.56058113711623E-03 -2.17819979369837E-02 1.42938236036920E-02 -2.57914866435842E-03 -1.88797508532530E-03 2.35686831330419E-02 1.17926448756638E-03 2.21428594628088E-02 -1.82021867256157E-03 8.23867125966940E-03 2.92692423143605E-03 8.91023584850731E-03 1.99466620303554E-02 -9.84269031256415E-03 -1.07191908873293E-02 4.45970217343677E-03 2.83672705929138E-03 2.25986119254704E-02 -7.11822923470009E-03 -5.95054705563840E-03 -2.24688208033364E-02 -5.14930260468076E-03 1.59373893275021E-02 5.35093656981913E-03 9.71471103005639E-03 4.09559307901988E-03 4.33376909133466E-03 2.89686215579947E-03 -3.99270399035670E-02 -4.33369002227125E-02 1.81887645696647E-02 6.81588501945479E-02 -4.91909913130082E-02 6.68914072818545E-02 5.98460751804956E-02 -7.99442293446726E-02 -2.10743608469128E-02 8.19451403259420E-02 -2.21057973606716E-02 -4.95338947658838E-02 -7.31694637353841E-02 2.13236025342359E-02 6.25810383355211E-02 -8.59684982341556E-02 1.06498966867909E-01 -5.09090994434204E-02 -7.05050625752615E-02 1.01928325890600E-01 5.43397899120810E-02 1.09240854270793E-02 1.22706722276767E-01 4.29339924573996E-02 -2.74458776262645E-03 -1.18814216846118E-01 -6.65467069253040E-02 -5.89907315307030E-02 -5.62041598064522E-03 3.17228987994734E-02 7.03924536276262E-02 -9.41448517069281E-02 -5.39404367514177E-02 8.89117455325977E-03 1.42589988172865E-02 9.00415340144103E-02 3.72222239807141E-02 -6.51417251526967E-02 -8.86654155602064E-02 -5.96572736247679E-02 1.27941312044927E-01 8.91520617289016E-02 -9.34052346598332E-02 -3.27075571857701E-02 -5.62360936414646E-02 4.72552839303286E-02 1.43871204109960E-02 7.21759867602541E-02 1.75732630688514E-02 4.29747002748967E-03 -8.03351041201721E-02 5.86731620369864E-02 1.80649691493314E-02 -6.68377192659320E-02 2.90883253291347E-02 -2.36802575725529E-02 3.33132861448106E-03 1.39778616070550E-02 2.69521838787135E-02 8.27886383244008E-03 8.65742913182586E-02 -8.60355320517371E-02 -1.68760721370285E-02 -7.15916798009011E-02 -7.39639835625235E-02 -5.59687144656030E-02 -3.36930669491444E-02 -8.49196723030743E-03 -9.08501436022864E-02 7.22667820540752E-02 3.99832201371456E-02 1.01005714286046E-01 -6.77509282752938E-02 Reduced forces (fred) -8.41396310486202E-02 5.92525773141848E-02 7.47089066754102E-02 -2.20572452546765E-01 -2.50329826675410E-01 -1.22819953534346E-01 -3.68800705271157E-02 -2.21696956141970E-03 8.84851719453307E-02 -1.75091185092186E-01 -1.14081504731049E-01 2.43362258166922E-01 -4.32678753358391E-02 -6.66369586837762E-02 -8.79633214142595E-02 -2.95770187571550E-01 3.29124333769293E-03 2.78426597344904E-02 -1.24901295284944E-01 -4.13071037288455E-02 3.51385564457371E-01 -2.30586895186022E-01 4.16066336920495E-02 3.04566731186803E-02 -3.80208236644782E-01 -1.90238066685551E-02 -3.57206955649761E-01 2.93636317267259E-02 -1.32905629654951E-01 -4.72169231749332E-02 -1.43739259462514E-01 -3.21778062639346E-01 1.58781545258854E-01 1.72921187090705E-01 -7.19435824968152E-02 -4.57618691280912E-02 -3.64559120350561E-01 1.14830742561277E-01 9.59937808287752E-02 3.62465339658607E-01 8.30681651675026E-02 -2.57100774732545E-01 -8.63209092389555E-02 -1.56716993028479E-01 -6.60698017703692E-02 -6.99120394186124E-02 -4.67319640152234E-02 6.44100026738396E-01 6.99107638823848E-01 -2.93419792049568E-01 -1.09953348254210E+00 7.93545399221197E-01 -1.07908718810287E+00 -9.65432416654096E-01 1.28965433908572E+00 3.39970015753121E-01 -1.32193288564589E+00 3.56609072585171E-01 7.99077092121530E-01 1.18036432608631E+00 -3.43990764044426E-01 -1.00955263807635E+00 1.38683739503395E+00 -1.71803338221183E+00 8.21261791305627E-01 1.13738240549761E+00 -1.64430014321372E+00 -8.76605433807862E-01 -1.76226530508356E-01 -1.97949568238305E+00 -6.92607960835249E-01 4.42754848734888E-02 1.91670207539350E+00 1.07352650768662E+00 9.51634076756309E-01 9.06681309748454E-02 -5.11751434975144E-01 -1.13556580636184E+00 1.51873771880337E+00 8.70163098436081E-01 -1.43431764070713E-01 -2.30025104331777E-01 -1.45254330414478E+00 -6.00466138214734E-01 1.05086144662802E+00 1.43034386398371E+00 9.62386684053179E-01 -2.06393969370419E+00 -1.43819440364370E+00 1.50680627182006E+00 5.27635870547469E-01 9.07196463990667E-01 -7.62318712245330E-01 -2.32091952315833E-01 -1.16433762969733E+00 -2.83490567792300E-01 -6.93264656307833E-02 1.29595990178105E+00 -9.46511069393676E-01 -2.91422733571419E-01 1.07822109703840E+00 -4.69250692451082E-01 3.82008147172733E-01 -5.37407444890484E-02 -2.25489819846259E-01 -4.34790618058982E-01 -1.33554013238076E-01 -1.39661000383768E+00 1.38791877957437E+00 2.72243535732987E-01 1.15491163345389E+00 1.19318146061821E+00 9.02883123088419E-01 5.43534040471247E-01 1.36991781341996E-01 1.46558773364494E+00 -1.16580233259840E+00 -6.45006322072022E-01 -1.62941664169201E+00 1.09295291659649E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.42081E-04 3.52539E-04 (free atoms) 2.55937244239945E-05 3.41963779383340E-05 2.14278013951661E-06 -1.43690017781127E-05 -2.03823831191214E-05 -5.89865291761630E-06 3.45555982148040E-05 1.33769699750128E-05 1.70967125031450E-05 2.25451894913929E-05 -2.55433766097178E-05 1.40134084643618E-05 3.36645847296498E-05 3.19343656180103E-05 2.76661961591665E-05 -2.38725219510795E-05 3.06782588392958E-05 -2.39127373455016E-05 -2.22104535329633E-05 -9.16265509062633E-07 1.62038700495314E-05 -1.50288627766132E-05 2.30606530966553E-05 -1.00940929045474E-05 -7.36969037249971E-06 2.14711174111126E-05 1.63626792309299E-05 1.53872772409111E-05 -8.98068956825739E-06 2.44811356564835E-05 2.51172424753007E-05 1.17426654073813E-05 2.55013222758544E-06 1.93176950896605E-05 1.18226040807549E-06 -1.00920978873352E-05 -7.68156215034794E-06 1.58732770895866E-05 2.24694476848060E-05 4.01737714374726E-06 1.14861206413406E-05 2.44412079208233E-05 2.40054475358827E-05 3.08961328712879E-06 -2.10660682063342E-06 2.82040885770193E-05 2.35606102826950E-05 1.74011071306181E-06 -4.49677352085557E-04 -3.91175485800258E-04 5.16509805407318E-04 8.42080763527283E-04 1.26777589753994E-04 -7.69299407603894E-04 -1.71937023908700E-04 -1.22299032602679E-04 -6.51600127508231E-04 -4.76460241847066E-04 4.27321266056930E-04 -2.76485849976552E-04 -6.42102860788550E-04 -2.44238478472015E-04 -3.23689638885779E-04 3.60073288652393E-04 -4.78030860620483E-04 7.88775478740573E-04 2.78281640757620E-04 2.75886788878219E-04 3.05658476031471E-04 4.50044289179117E-04 -3.08664182560141E-04 7.57596213209105E-04 7.01177307157013E-04 -1.83848394864793E-04 7.50986368933909E-04 -1.34551980823639E-05 -3.25489330873140E-04 2.37931202447144E-04 -3.92075746013661E-04 3.89271247142243E-04 -7.03252577762630E-04 -4.79058230279138E-04 3.97854839420513E-04 1.79675002799340E-04 -5.25630414275005E-04 3.90562624360971E-04 -1.76277315460410E-04 5.97545423966034E-04 -1.17264688772858E-04 -4.47275425658046E-04 6.31148940713331E-04 -3.64680248369082E-04 5.52857639901487E-04 3.80709546434281E-04 -1.75139750451417E-04 -5.96454661094630E-05 6.87144993428832E-04 2.80043788940587E-04 -6.89662015040862E-04 -5.29235286879356E-04 -1.96545342749153E-04 1.64903546094197E-04 -4.88625869070972E-04 3.96681488242973E-05 -4.84817602853709E-04 -2.64544013852559E-04 -5.45997056313650E-05 -6.55149500753910E-04 -3.12125731928690E-04 -2.16879105003678E-05 -4.81849399971441E-04 -5.12934987911221E-04 3.80198141897458E-04 -5.30760285717459E-04 -2.77041101768867E-05 -3.13147878791057E-04 4.98648469335525E-04 4.22174459914036E-04 5.05443797898474E-04 8.10031334374837E-04 Kinetic energy of ions (ekin) [Ha]= 2.19961003122664E-01 Total energy (etotal) [Ha]= -1.23595173164758E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-4.78259E-03 Relative =-3.86957E-06 --- Iteration: (12/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9530599815 -1.236E+03 1.644E-05 4.568E+01 ETOT 2 -1235.9533169851 -2.570E-04 6.631E-06 6.064E-01 ETOT 3 -1235.9519008773 1.416E-03 4.808E-06 1.694E+00 ETOT 4 -1235.9536743623 -1.773E-03 5.743E-06 4.122E-02 ETOT 5 -1235.9538514405 -1.771E-04 2.686E-06 1.453E-02 ETOT 6 -1235.9538627736 -1.133E-05 3.459E-06 2.336E-03 ETOT 7 -1235.9538642528 -1.479E-06 1.722E-06 1.597E-03 ETOT 8 -1235.9538649892 -7.365E-07 2.151E-06 1.850E-04 ETOT 9 -1235.9538651474 -1.581E-07 1.146E-06 5.377E-05 ETOT 10 -1235.9538651912 -4.380E-08 1.245E-06 8.295E-06 ETOT 11 -1235.9538651964 -5.285E-09 9.682E-07 2.409E-06 ETOT 12 -1235.9538651985 -2.071E-09 7.243E-07 1.381E-07 ETOT 13 -1235.9538651988 -3.142E-10 7.663E-07 6.848E-08 At SCF step 13 vres2 = 6.85E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58856855E-02 sigma(3 2)= -4.94072696E-05 sigma(2 2)= 1.60040121E-02 sigma(3 1)= -4.65610377E-05 sigma(3 3)= 1.58543889E-02 sigma(2 1)= -4.07507532E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25360614 2 2.00000 5.25585624 3 2.00000 5.23779331 4 2.00000 5.26414221 5 2.00000 5.23087998 6 2.00000 5.22027791 7 2.00000 5.25005587 8 2.00000 5.23769626 9 2.00000 10.75783156 10 2.00000 10.75519595 11 2.00000 10.78894701 12 2.00000 10.76239387 13 2.00000 10.75212727 14 2.00000 10.76636093 15 2.00000 10.78255203 16 2.00000 10.76404707 17 2.00000 5.99021055 18 2.00000 6.01098728 19 2.00000 5.95966496 20 2.00000 5.96552605 21 2.00000 5.95544365 22 2.00000 5.95550564 23 2.00000 5.96264039 24 2.00000 5.96369525 25 2.00000 5.98041485 26 2.00000 6.00045679 27 2.00000 5.95570682 28 2.00000 5.97222879 29 2.00000 5.95466661 30 2.00000 5.98129173 31 2.00000 5.93940237 32 2.00000 5.98092041 33 2.00000 5.94760389 34 2.00000 5.97007248 35 2.00000 5.96111216 36 2.00000 5.96659502 37 2.00000 5.96557470 38 2.00000 5.94518471 39 2.00000 5.95632963 40 2.00000 5.96140632 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.47744801972263E-02 7.80410920013102E-02 3.15458306096091E-02 8.05464334404120E+00 -6.46208080051214E-02 -5.20094625302149E-02 1.01284684506434E-01 8.09186284874100E+00 1.33222175626325E-02 8.07412581144460E+00 8.00376371289198E+00 7.69422343168901E-02 9.78997475074020E-02 6.57441985154292E-02 8.07874237056707E+00 7.96618512234710E+00 6.44580094132416E-02 8.04270857577647E+00 -7.87508552018555E-02 8.05806440822755E+00 8.15383481793409E+00 8.04956624630714E+00 8.11988858666377E+00 8.01312461498567E+00 3.99573490262341E+00 4.08507329637348E+00 4.04188743458506E+00 1.21573371768909E+01 3.99641739703789E+00 4.07633187492001E+00 4.07670184868836E+00 1.21006419658759E+01 4.04253935149851E+00 1.21612384077822E+01 1.21019644479080E+01 3.99204619393937E+00 3.99962886328930E+00 4.07611885440659E+00 1.21593361727684E+01 1.21527418924330E+01 4.07969352206525E+00 1.21275035242131E+01 4.08157966130167E+00 1.20949759757654E+01 1.20761650542352E+01 1.21602621239506E+01 1.21480342546025E+01 1.21334454568488E+01 4.02011686479301E+00 4.47331373997710E+00 2.42642070848236E-02 1.20971591756632E-01 3.44075983591668E+00 3.73573616281158E+00 3.81830212505336E+00 3.22550769645222E-03 3.09120168200640E+00 1.20602383449103E+01 3.63129915522156E+00 6.02731952084456E-02 7.99117474519327E+00 4.40757499127126E+00 3.62193972286638E+00 1.23326587506971E+01 -2.48927683596296E-02 5.00709342182583E+00 3.94960380550541E+00 1.15725053593420E+01 3.06583317197150E-02 -6.05469950171804E-02 1.25279062810332E+01 4.60313284672948E+00 4.20960837949918E+00 8.16993422825476E+00 5.00309474259462E+00 1.21075988435913E+01 1.25369805694572E+01 -9.44184708625112E-02 8.12217103747370E+00 1.17010126505230E+01 3.46117427773063E+00 1.19121301129221E+01 8.03321393151836E+00 3.42420761345338E+00 4.02046278597713E+00 3.65857205188786E+00 8.18119573624638E+00 -2.45284573151122E-04 4.42489878671771E+00 1.16389576544011E+01 4.22527224705154E+00 -6.01041506911825E-03 1.31326524050660E+01 1.21342722652407E+01 4.45210521096766E+00 8.05539919882959E+00 8.14792783407614E+00 3.66974423572585E+00 1.14347119642969E+01 1.19110014173976E+01 1.10270694455166E-01 1.14867832533948E+01 3.99643350012287E+00 1.27197590770040E+01 7.99923717454009E+00 -3.63809322921491E-02 1.14513810958075E+01 1.14596982484133E+01 3.80454096257609E+00 8.07478435569690E+00 1.12880246508283E+01 1.20942122904641E+01 1.16963623364751E+01 8.02199987365666E+00 8.07682036910759E+00 1.26444152482401E+01 1.25769686109205E+01 1.23039199764823E+01 8.05472579842175E+00 1.30530297494819E+01 Reduced coordinates (xred) 1.53574230455131E-03 4.83767996445033E-03 1.95549073941056E-03 4.99298327675977E-01 -4.00577157694973E-03 -3.22400838317366E-03 6.27852425404579E-03 5.01605523123345E-01 8.25829359021702E-04 5.00506024029251E-01 4.96144356275820E-01 4.76956300622514E-03 6.06869579725193E-03 4.07540929759921E-03 5.00792199363281E-01 4.93814901498736E-01 3.99567987441221E-03 4.98558504746364E-01 -4.88167739102054E-03 4.99510395616686E-01 5.05447096146412E-01 4.98983604068763E-01 5.03342807256115E-01 4.96724628121671E-01 2.47691135348947E-01 2.53229122407017E-01 2.50552079160136E-01 7.53619727421613E-01 2.47733442413983E-01 2.52687251472848E-01 2.52710185732744E-01 7.50105254733264E-01 2.50592490760099E-01 7.53861560359051E-01 7.50187233914562E-01 2.47462476425323E-01 2.47932517613247E-01 2.52674046569593E-01 7.53743642939160E-01 7.53334870880229E-01 2.52895636217667E-01 7.51770372676252E-01 2.53012555878325E-01 7.49754026346607E-01 7.48587958370550E-01 7.53801041616796E-01 7.53043049679011E-01 7.52138706431256E-01 2.49202545900197E-01 2.77295713061323E-01 1.50411104531385E-03 7.49889360465248E-03 2.13288851986080E-01 2.31574104409030E-01 2.36692276016315E-01 1.99945612729821E-04 1.91620133184021E-01 7.47600679481632E-01 2.25100171174512E-01 3.73626792470312E-03 4.95363980255349E-01 2.73220641591321E-01 2.24519990436107E-01 7.64487715595379E-01 -1.54307485537315E-03 3.10384118234676E-01 2.44831520259731E-01 7.17366657484019E-01 1.90047567634557E-03 -3.75324046846211E-03 7.76590891517105E-01 2.85343054220110E-01 2.60948912854057E-01 5.06445080576800E-01 3.10136244583692E-01 7.50536503798030E-01 7.77153396502291E-01 -5.85289535361626E-03 5.03484293827739E-01 7.25332680663472E-01 2.14554320390176E-01 7.38419615915179E-01 4.97969942373400E-01 2.12262798237672E-01 2.49223989167312E-01 2.26790787520229E-01 5.07143168855468E-01 -1.52049162139706E-05 2.74294524285558E-01 7.21485960893995E-01 2.61919898475615E-01 -3.72578904424087E-04 8.14078427029338E-01 7.52189959358266E-01 2.75981020080569E-01 4.99345182268501E-01 5.05080928827028E-01 2.27483338694568E-01 7.08824999117271E-01 7.38349649342635E-01 6.83555695533860E-03 7.12052840060194E-01 2.47734440626201E-01 7.88483631654264E-01 4.95863761228625E-01 -2.25521328218736E-03 7.09858299926699E-01 7.10373870909759E-01 2.35839236953218E-01 5.00546846450534E-01 6.99732016699824E-01 7.49706686349351E-01 7.25044412899386E-01 4.97274795475189E-01 5.00673056643545E-01 7.83813152019636E-01 7.79632210445610E-01 7.62706231140763E-01 4.99303438930761E-01 8.09142707708173E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19553E-01 5.04812E-02 (free atoms) -8.14540085887309E-03 -7.55013979540296E-03 -7.20038613048956E-03 1.23288580498612E-03 1.16910615278390E-02 4.94112276537370E-03 -1.06264193838370E-02 -2.96043567178335E-03 -8.51302356063182E-03 -2.30165039820994E-03 3.64872676945381E-03 -1.78271487600150E-02 -1.11896272017603E-02 1.80811735789326E-03 2.04910107196634E-03 5.35152668006978E-03 -3.80226387750090E-03 -4.02366364468789E-03 -5.25096593085273E-03 -1.56889205969768E-04 -2.56818125893429E-02 2.75699989175168E-03 -6.63207501394815E-03 -4.76161252230181E-03 2.03077199584624E-02 -8.19285363061262E-04 2.66451942468542E-02 -8.49468376086499E-03 6.85018701417780E-04 -4.49732658633335E-03 -7.05549264859038E-03 1.18576214110495E-02 -1.28077837339712E-02 -1.54490864483922E-02 4.87120618619471E-03 -7.90594120844043E-04 1.95440155250059E-02 -1.04127297033795E-02 -1.68123410085861E-03 -2.09210066337455E-02 -1.15200758346427E-03 9.09341659409875E-03 -8.21116143192904E-03 4.69279830759070E-03 -1.72246127730751E-03 -8.19107228257042E-03 -1.44724801173762E-03 -4.07077864897216E-02 1.76621018673824E-02 6.01121028274435E-02 -2.59539020339222E-02 -1.15836817502143E-01 9.05843496706300E-02 2.98505549355760E-02 -1.19552717054123E-01 -8.33587394180130E-04 6.42564200651788E-02 4.77150601248171E-02 -7.58757430522418E-02 -7.27646252869606E-02 1.12538866646361E-01 5.88992403523470E-02 -8.41876709832969E-02 1.09356798984741E-01 3.95247871899558E-02 8.32701482231595E-04 9.12361552977051E-02 3.91514113590282E-02 -5.16375072580162E-02 1.02788636802578E-01 6.74852831830360E-02 -8.84407181506878E-02 1.07083167027006E-03 -9.04482501257124E-02 4.40228570818067E-03 -1.23547105092757E-02 6.29241788891080E-02 7.92237171991968E-02 -8.91463919413702E-02 -7.27750491553014E-02 7.01235787411158E-02 -2.53224717423098E-02 4.66575087722610E-02 5.15264705053535E-02 1.66669662792228E-02 -9.35286599826352E-02 -7.55216054690038E-02 2.48115463535152E-03 8.29403438338184E-02 -4.58204926806594E-02 4.54301959271681E-02 9.24421215400902E-03 8.36048957505629E-02 -5.98626664549213E-02 7.38401838182835E-02 2.24913903614547E-02 -1.15191770979537E-01 -7.34482130832656E-02 -2.84098849519205E-02 -3.38604729833002E-02 -8.52225105863809E-02 4.31299868111066E-02 5.19347966956040E-02 1.90467730060303E-03 7.55132536002940E-02 6.76498425250837E-02 -1.43573340797340E-04 1.10750965735201E-02 -1.16989379615112E-01 -1.17943405216203E-02 -4.28391234288053E-03 -2.34550675499723E-03 -8.09033719004480E-02 5.30119860124459E-02 -1.78789932245545E-02 -7.93556734378813E-02 -1.11691361363080E-03 9.84539104247091E-02 2.67392171947497E-02 -2.34191061370261E-02 Reduced forces (fred) 1.31400998512950E-01 1.21798291479735E-01 1.16156091470251E-01 -1.98888217577583E-02 -1.88599331702739E-01 -7.97098235426807E-02 1.71424604122766E-01 4.77575272286240E-02 1.37331460490706E-01 3.71300523807931E-02 -5.88609878278589E-02 2.87586232806835E-01 1.80510230591941E-01 -2.91684142219909E-02 -3.30559455053738E-02 -8.63304288534609E-02 6.13378369916667E-02 6.49094415060368E-02 8.47081903550403E-02 2.53092495722593E-03 4.14297083265830E-01 -4.44757164138373E-02 1.06988138968785E-01 7.68139777038286E-02 -3.27602622178683E-01 1.32166503083789E-02 -4.29838284237927E-01 1.37035604210132E-01 -1.10506705472066E-02 7.25505367165929E-02 1.13818680638121E-01 -1.91286263303192E-01 2.06614210956657E-01 2.49223509143843E-01 -7.85819345073950E-02 1.27538053310427E-02 -3.15282599276970E-01 1.67977378151873E-01 2.71215429927173E-02 3.37496117035858E-01 1.85841003266030E-02 -1.46694317573969E-01 1.32461843167750E-01 -7.57038719298355E-02 2.77866167251358E-02 1.32137766510169E-01 2.33468968726132E-02 6.56694972375053E-01 -2.84923708657423E-01 -9.69723954792815E-01 4.18686409871360E-01 1.86867089147160E+00 -1.46129996578385E+00 -4.81546923553498E-01 1.92861550561200E+00 1.34473696065871E-02 -1.03657977105379E+00 -7.69735787487547E-01 1.22402182197280E+00 1.17383350246191E+00 -1.81546859449387E+00 -9.50158147897879E-01 1.35810922278114E+00 -1.76413571655244E+00 -6.37610915994941E-01 -1.34330781411762E-02 -1.47181484549548E+00 -6.31587644966967E-01 8.33012411787155E-01 -1.65817861461423E+00 -1.08866754980147E+00 1.42671906214945E+00 -1.72745765556151E-02 1.45910441808655E+00 -7.10173443660646E-02 1.99305267522691E-01 -1.01508815586765E+00 -1.27803109094894E+00 1.43810293905455E+00 1.17400165952773E+00 -1.13122833676707E+00 4.08500223550179E-01 -7.52675448025773E-01 -8.31221175183296E-01 -2.68870255646882E-01 1.50879735991247E+00 1.21830890092020E+00 -4.00258013324258E-02 -1.33798743433223E+00 7.39172766928372E-01 -7.32876528840931E-01 -1.49126940287919E-01 -1.34870793623715E+00 9.65700065854413E-01 -1.19118433238712E+00 -3.62829430085110E-01 1.85826504912863E+00 1.18486108975467E+00 4.58306142938784E-01 5.46234622115574E-01 1.37480317799610E+00 -6.95769727116150E-01 -8.37808262798446E-01 -3.07261120085395E-02 -1.21817416919774E+00 -1.09132220882124E+00 2.31611441443781E-03 -1.78662631048121E-01 1.88726393742678E+00 1.90265420719523E-01 6.91077540748968E-02 3.78375398541337E-02 1.30512715518511E+00 -8.55185400433889E-01 2.88422583838036E-01 1.28015979913944E+00 1.80179670253945E-02 -1.58825113232072E+00 -4.31355055413548E-01 3.77795271712598E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.48102E-04 3.42772E-04 (free atoms) 2.22577642648079E-05 2.59207623259600E-05 3.40834166758574E-07 -6.67445975445105E-06 -1.03677312447428E-05 -1.88924102854923E-06 2.83289431364668E-05 1.07914870474127E-05 1.21427570113617E-05 2.19210998561495E-05 -1.74935493279956E-05 6.24399599186847E-06 2.79485457837210E-05 2.66450938936156E-05 2.45459706671126E-05 -1.20912650614266E-05 2.45311960911874E-05 -1.89223955107537E-05 -1.46145987388257E-05 4.05725757450207E-07 5.74918738355781E-06 -6.96712894639945E-06 1.74019307841558E-05 -8.21020947134285E-06 -7.87788217856445E-07 1.72846670801447E-05 1.79374306980582E-05 1.08747254727267E-05 -4.43891086952037E-06 2.07757788454659E-05 2.23292166440842E-05 1.45234082557606E-05 1.62952027118567E-07 1.23596272309409E-05 1.80541860197926E-06 -6.81205854350093E-06 -1.62587991249377E-06 1.11948552108512E-05 1.60938932711249E-05 -3.04037015072525E-06 7.00680630178511E-06 2.35602232172305E-05 2.04593346683081E-05 4.87725948414459E-06 6.78846898735866E-09 2.33750830204362E-05 1.93966075686864E-05 -7.42789689181621E-06 -5.46304586501101E-04 -3.27868736985488E-04 6.64130122950504E-04 7.36530359661266E-04 2.56474090390895E-04 -5.67114892775016E-04 -2.68251030302114E-04 -1.74309634078955E-04 -3.85716395961431E-04 -5.27637948391034E-04 2.68964226184355E-04 -4.23059151052490E-04 -5.90738457396269E-04 -1.79938533231750E-06 -4.55846131092099E-04 4.42799541133365E-04 -5.84797250676034E-04 5.19353193947231E-04 4.82202447749389E-04 3.77098910639628E-04 3.40681984197571E-04 6.82554452446095E-04 -1.76727153342575E-04 7.21933054531994E-04 2.92583239373498E-04 -3.20661066610989E-04 5.00067609369111E-04 -2.93753747200564E-05 -2.22879775950584E-04 3.93741609227233E-04 -5.60057800138987E-04 2.17468929765557E-04 -6.46909086871065E-04 -1.58233687399138E-04 5.75661063723135E-04 2.51205297784314E-04 -6.64271316675753E-04 1.05416817840391E-04 -3.01290701491893E-04 8.48102415657759E-04 1.73432375987124E-04 -6.37218552171537E-04 3.00267060681082E-04 -4.87997026031980E-04 4.82051495982674E-04 4.09442010284279E-04 4.26856831590360E-05 -1.03643196909123E-05 7.01806514095585E-04 -6.65670844861183E-06 -3.82770827421234E-04 -2.03202176947017E-04 -3.32646951572537E-04 2.16282925706085E-04 -5.40611628114974E-04 3.89008610983110E-05 -4.43504139500405E-04 -1.99634710269940E-04 -2.24537790725906E-05 -3.36571398510854E-04 -3.63844926410946E-04 -6.86643683107270E-05 -6.11698345938255E-04 -6.66058331336985E-04 2.02204425092953E-04 -5.96072267031916E-04 -4.81735533713515E-05 -4.96881352547299E-04 6.39437430486810E-04 2.27770638094306E-04 7.00849183767576E-04 5.91730789831417E-04 Kinetic energy of ions (ekin) [Ha]= 2.07180203647525E-01 Total energy (etotal) [Ha]= -1.23595386519882E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.13355E-03 Relative =-1.72624E-06 --- Iteration: (13/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9347985079 -1.236E+03 1.199E-05 3.557E+01 ETOT 2 -1235.9351504255 -3.519E-04 4.628E-06 6.639E-01 ETOT 3 -1235.9339285588 1.222E-03 4.547E-06 1.864E+00 ETOT 4 -1235.9354261156 -1.498E-03 2.516E-06 3.676E-02 ETOT 5 -1235.9355941125 -1.680E-04 2.233E-06 1.363E-02 ETOT 6 -1235.9356057243 -1.161E-05 1.273E-06 1.610E-03 ETOT 7 -1235.9356074447 -1.720E-06 1.227E-06 8.221E-04 ETOT 8 -1235.9356078409 -3.963E-07 7.854E-07 1.361E-04 ETOT 9 -1235.9356079617 -1.207E-07 6.520E-07 5.021E-05 ETOT 10 -1235.9356079989 -3.724E-08 5.023E-07 7.857E-06 ETOT 11 -1235.9356080036 -4.728E-09 3.668E-07 2.513E-06 ETOT 12 -1235.9356080053 -1.663E-09 2.918E-07 1.700E-07 ETOT 13 -1235.9356080056 -3.456E-10 2.604E-07 1.093E-07 ETOT 14 -1235.9356080057 -8.345E-11 1.614E-07 1.245E-08 At SCF step 14 vres2 = 1.25E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59003746E-02 sigma(3 2)= -4.40912993E-05 sigma(2 2)= 1.60004385E-02 sigma(3 1)= -4.47148755E-05 sigma(3 3)= 1.58551440E-02 sigma(2 1)= -1.23873881E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25690096 2 2.00000 5.25663465 3 2.00000 5.22678092 4 2.00000 5.25783896 5 2.00000 5.23297754 6 2.00000 5.22500311 7 2.00000 5.25594103 8 2.00000 5.23742287 9 2.00000 10.76762674 10 2.00000 10.75223411 11 2.00000 10.80037253 12 2.00000 10.76280888 13 2.00000 10.75578788 14 2.00000 10.76677039 15 2.00000 10.77945941 16 2.00000 10.75586118 17 2.00000 5.99756322 18 2.00000 6.02398117 19 2.00000 5.95532272 20 2.00000 5.97099785 21 2.00000 5.95994279 22 2.00000 5.94285632 23 2.00000 5.96954509 24 2.00000 5.92573992 25 2.00000 5.96385449 26 2.00000 5.98250378 27 2.00000 5.93859647 28 2.00000 5.97411813 29 2.00000 5.96960949 30 2.00000 5.98738073 31 2.00000 5.93713355 32 2.00000 5.97593146 33 2.00000 5.95834668 34 2.00000 5.95389881 35 2.00000 5.98692326 36 2.00000 5.97959506 37 2.00000 5.96984713 38 2.00000 5.96096355 39 2.00000 5.95554494 40 2.00000 5.95210429 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.68234234184463E-02 8.02325500228443E-02 3.14831112544721E-02 8.05433326297533E+00 -6.52167441950247E-02 -5.20224669310579E-02 1.03805581906663E-01 8.09280849735644E+00 1.42736316461519E-02 8.07625794893200E+00 8.00237646625368E+00 7.71864868692823E-02 1.00395316736505E-01 6.81548129985940E-02 8.08099597954097E+00 7.96549485405565E+00 6.65973420522148E-02 8.04102076284935E+00 -7.98731578375998E-02 8.05815100216604E+00 8.15390208933328E+00 8.04924299256293E+00 8.12135756177897E+00 8.01236954036073E+00 3.99597541240501E+00 4.08659901822914E+00 4.04374534192569E+00 1.21582634628881E+01 3.99613768204665E+00 4.07818557016999E+00 4.07876980709689E+00 1.21021727483579E+01 4.04242440256801E+00 1.21621776363493E+01 1.21021807302229E+01 3.99148822436386E+00 3.99978341266699E+00 4.07700357446158E+00 1.21606642711604E+01 1.21521813340531E+01 4.08023815477127E+00 1.21297712740110E+01 4.08343752284948E+00 1.20955296322746E+01 1.20762194026662E+01 1.21623613978630E+01 1.21497670505087E+01 1.21322723975097E+01 3.96495405029993E+00 4.44778452323781E+00 9.39774176292573E-02 1.76892575267180E-01 3.47463690654199E+00 3.69644449946682E+00 3.78115830185129E+00 -1.56176955740552E-02 3.07154828258769E+00 1.20103463340430E+01 3.64630786833885E+00 1.07644978098064E-02 7.94321477609121E+00 4.41814651657915E+00 3.56737203419022E+00 1.23896061918734E+01 -8.47170306142921E-02 5.04038456591630E+00 4.00921048667203E+00 1.16147701762170E+01 6.22981416076542E-02 2.01275961366390E-02 1.25198252892850E+01 4.66574105635452E+00 4.21480354282904E+00 8.13050792990159E+00 5.03667480301275E+00 1.21040686260411E+01 1.25229449993201E+01 -4.79474710553533E-02 8.05709614325056E+00 1.17107665267035E+01 3.40617502649710E+00 1.19007490099824E+01 8.09894869417853E+00 3.45253790944867E+00 3.95125448749226E+00 3.65258223166419E+00 8.14464302736884E+00 9.57914277247260E-02 4.45533642086609E+00 1.15672676553494E+01 4.24590070594828E+00 -5.82900272351100E-02 1.31828728789876E+01 1.21725136612424E+01 4.46820854436335E+00 8.05750633770548E+00 8.20998476568339E+00 3.65539014583237E+00 1.14113262399703E+01 1.18963436895946E+01 6.97472416764840E-02 1.15106677586520E+01 3.94513799520113E+00 1.27237291459848E+01 7.96288243367765E+00 -4.92033502969915E-02 1.14508385109691E+01 1.14451324926624E+01 3.75800036596869E+00 8.06589162808137E+00 1.12223041385495E+01 1.20233353847270E+01 1.17044347568894E+01 7.96414193559491E+00 8.07115537300284E+00 1.25854252186738E+01 1.26452285573031E+01 1.23306760131488E+01 8.13327851770767E+00 1.30931170317509E+01 Reduced coordinates (xred) 1.66275400204813E-03 4.97352599494323E-03 1.95160283676917E-03 4.99279106097688E-01 -4.04271299450367E-03 -3.22481451142987E-03 6.43479186297827E-03 5.01664142822827E-01 8.84806453417819E-04 5.00638192846213E-01 4.96058362409054E-01 4.78470394862704E-03 6.22339334119876E-03 4.22484059191047E-03 5.00931898061763E-01 4.93772112539766E-01 4.12829471076895E-03 4.98453879111691E-01 -4.95124767554320E-03 4.99515763478035E-01 5.05451266225170E-01 4.98963565930883E-01 5.03433867379710E-01 4.96677821890606E-01 2.47706044281175E-01 2.53323700197552E-01 2.50667248757166E-01 7.53677146854056E-01 2.47716103194680E-01 2.52802159967092E-01 2.52838376160424E-01 7.50200146226363E-01 2.50585365204526E-01 7.53919782086920E-01 7.50200641013240E-01 2.47427888515710E-01 2.47942097956228E-01 2.52728889375792E-01 7.53825970272326E-01 7.53300122493534E-01 2.52929397389664E-01 7.51910947948587E-01 2.53127722636710E-01 7.49788346894065E-01 7.48591327368970E-01 7.53931173257524E-01 7.53150463758219E-01 7.52065989795495E-01 2.45783064757476E-01 2.75713185483086E-01 5.82555495722954E-03 1.09653727963685E-02 2.15388853685385E-01 2.29138458166027E-01 2.34389771980304E-01 -9.68123472288466E-04 1.90401840946393E-01 7.44507929557596E-01 2.26030544505762E-01 6.67279173656302E-04 4.92390995438366E-01 2.73875958615522E-01 2.21137400476825E-01 7.68017823749181E-01 -5.25151392863143E-03 3.12447799003742E-01 2.48526471724817E-01 7.19986606187379E-01 3.86179208605613E-03 1.24768716154211E-03 7.76089959881335E-01 2.89224067075595E-01 2.61270955215439E-01 5.04001088460283E-01 3.12217834952611E-01 7.50317669562440E-01 7.76283347215430E-01 -2.97221007705339E-03 4.99450373954261E-01 7.25937312533223E-01 2.11144978350885E-01 7.37714114079509E-01 5.02044766752890E-01 2.14018961584554E-01 2.44933844188967E-01 2.26419485267229E-01 5.04877307334972E-01 5.93800341315334E-03 2.76181319166419E-01 7.17041978074557E-01 2.63198633559185E-01 -3.61333356121959E-03 8.17191538010553E-01 7.54560500703935E-01 2.76979247697988E-01 4.99475801449510E-01 5.08927768575075E-01 2.26593544724432E-01 7.07375344235110E-01 7.37441033198261E-01 4.32355346371029E-03 7.13533413814102E-01 2.44554689676252E-01 7.88729731787835E-01 4.93610171523857E-01 -3.05006062590202E-03 7.09824665699724E-01 7.09470956009979E-01 2.32954237448888E-01 4.99995596216693E-01 6.95658075685530E-01 7.45313106274629E-01 7.25544813207758E-01 4.93688246638314E-01 5.00321889874195E-01 7.80156426097215E-01 7.83863568138354E-01 7.64364807913461E-01 5.04172834098068E-01 8.11627673477986E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22444E-01 5.50522E-02 (free atoms) -1.48756391541609E-02 -6.58401623084760E-03 -1.00558506029792E-02 -4.99723748168655E-03 1.16979410785841E-02 2.03229546605546E-03 -1.60440654901580E-02 -1.61151587232596E-03 -1.20529224741504E-02 -8.02417535957009E-03 4.03296586104681E-03 -2.29999534120379E-02 -1.77063051666465E-02 2.76152613027140E-03 -8.39668965401474E-04 -2.07426118689253E-04 -3.56144302421577E-03 -8.21088707477790E-03 -1.23387317833474E-02 1.80717649392036E-03 -3.13335255620845E-02 -2.93073073274401E-03 -7.89884504639275E-03 -7.66260130409044E-03 2.57797158807869E-02 8.51803985946064E-04 3.16644436847402E-02 -1.15014413023619E-02 -8.16622638421344E-05 -1.20303409226886E-02 -1.77867716482346E-02 8.02167889064420E-03 -1.54938900459850E-02 -1.10258035289211E-02 1.08570320482586E-02 -4.08406036709314E-03 2.54551943055023E-02 -8.20478787401738E-03 1.02302657086668E-03 -1.18865340077665E-02 2.58783775111153E-03 -1.25462274254814E-03 -1.49440058129799E-02 2.38492234792993E-03 -7.49885047533299E-03 -1.33069765282592E-02 -2.60613991815320E-03 -3.88005482778294E-02 8.00523207716418E-02 8.17344095237996E-02 -8.12183471214291E-02 -5.33643994234355E-02 8.95647702986359E-02 -4.16471418109229E-02 -1.18037616320432E-01 2.81027605179881E-02 2.48635286937078E-02 9.18257627876677E-02 -7.29959756997459E-02 -1.93577996285556E-02 8.76628686226631E-02 6.45600246994846E-02 -3.17169683245453E-02 5.12270397431087E-02 8.99845526677481E-02 6.24958084944250E-02 1.86826063031509E-02 -6.55139045071986E-03 -9.22898234612008E-02 -4.72164629845523E-02 7.10900718057022E-02 -2.97030360708994E-02 4.66965956982219E-03 -8.99307674009051E-02 6.99847160246766E-02 -1.09289384270661E-02 7.50645213854425E-02 5.70502386016606E-02 2.11457810220175E-02 -6.47455839316876E-02 1.06494703474538E-02 -8.91685152478773E-02 -5.55969652931413E-02 6.27742238104206E-02 9.72809670797969E-02 -9.66488305123540E-02 -9.03776619568415E-02 -1.22444169916598E-01 6.55841122271489E-02 4.49809783165978E-02 9.83856470324422E-02 7.52661067148270E-02 4.87319609189744E-02 -1.06713630476536E-01 6.61442982334080E-02 1.61245047198011E-02 -6.98741332423161E-02 -8.22053978334503E-02 -9.60409126833484E-02 -1.01029217647425E-01 -8.13737514281307E-02 6.20556233270005E-02 1.10509795291991E-01 2.83260944043683E-03 8.25017985673491E-02 8.37354303416557E-02 -3.21376707505495E-03 6.78931349038289E-05 -8.80679146722092E-02 3.02245422792112E-03 7.09635579124086E-02 7.99423659759402E-02 -7.97281101884886E-02 7.20571338123732E-02 -1.74338281929520E-02 -1.21529661157027E-02 -8.69186960958474E-02 1.05499515938737E-01 -8.22616601710798E-02 2.15669069771742E-02 Reduced forces (fred) 2.39972700207354E-01 1.06212858267915E-01 1.62220231149106E-01 8.06150619566682E-02 -1.88710312101726E-01 -3.27848387255399E-02 2.58821666623980E-01 2.59968537352495E-02 1.94436845471795E-01 1.29445397808991E-01 -6.50595041658277E-02 3.71033531247379E-01 2.85636792980898E-01 -4.45487333557046E-02 1.35454770594745E-02 3.34618266008880E-03 5.74529329663558E-02 1.32457417258671E-01 1.99047499909002E-01 -2.91532362746259E-02 5.05470094980515E-01 4.72783293698366E-02 1.27423578554079E-01 1.23612512141412E-01 -4.15876451853864E-01 -1.37412383048892E-02 -5.10808441428575E-01 1.85540392382546E-01 1.31736954332891E-03 1.94072561569572E-01 2.86934872254183E-01 -1.29405124958667E-01 2.49946277435135E-01 1.77867439332910E-01 -1.75144830407482E-01 6.58837569226089E-02 -4.10641294030423E-01 1.32359025407374E-01 -1.65033882612082E-02 1.91752679154792E-01 -4.17468053908162E-02 2.02394804116111E-02 2.41075586043112E-01 -3.84733892565230E-02 1.20970895997670E-01 2.14667151843963E-01 4.20420545830775E-02 6.25927547936796E-01 -1.29139806191540E+00 -1.31853339207906E+00 1.31020831193367E+00 8.60870507268496E-01 -1.44485218747749E+00 6.71848582283625E-01 1.90417401369477E+00 -4.53351634500751E-01 -4.01096588555200E-01 -1.48132634950297E+00 1.17756563004815E+00 3.12278578338467E-01 -1.41417085163825E+00 -1.04147749834704E+00 5.11655764996377E-01 -8.26390780482512E-01 -1.45162408531470E+00 -1.00817771664312E+00 -3.01386410023532E-01 1.05686541618763E-01 1.48881254164125E+00 7.61692455646470E-01 -1.14681973072581E+00 4.79167160242415E-01 -7.53305995397113E-02 1.45075642540564E+00 -1.12898821379308E+00 1.76304818741814E-01 -1.21093525461047E+00 -9.20330189703810E-01 -3.41122160685619E-01 1.04447092602693E+00 -1.71796460546827E-01 1.43845983058338E+00 8.96886093193369E-01 -1.01266909173404E+00 -1.56932929785352E+00 1.55913171794337E+00 1.45796569501649E+00 1.97526020731117E+00 -1.05799800188410E+00 -7.25629783886170E-01 -1.58714991237327E+00 -1.21418721409357E+00 -7.86140355176234E-01 1.72149631951924E+00 -1.06703488071312E+00 -2.60119306270922E-01 1.12720430060424E+00 1.32613134032597E+00 1.54932483291350E+00 1.62979579616299E+00 1.31271528260677E+00 -1.00107668238681E+00 -1.78273576689733E+00 -4.56954440081545E-02 -1.33091285483570E+00 -1.35081371051484E+00 5.18442505122683E-02 -1.09524698331083E-03 1.42070502426845E+00 -4.87580059458815E-02 -1.14477881804483E+00 -1.28962427936045E+00 1.28616792099380E+00 -1.16242030281577E+00 2.81241214784615E-01 1.96050742027976E-01 1.40216591599620E+00 -1.70191031444226E+00 1.32703896015602E+00 -3.47915733152594E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.62214E-04 3.22261E-04 (free atoms) 1.65453854817093E-05 1.78997532282957E-05 -1.81164691462516E-06 -2.50389781972183E-06 -3.17903553463675E-06 7.51610192747266E-07 2.02504933189349E-05 7.77615880234446E-06 6.85392378792075E-06 1.82989484680049E-05 -1.15290793174409E-05 -9.80818075602539E-07 1.99296520874072E-05 2.14616559127128E-05 2.01266910412434E-05 -5.11715570664542E-06 1.80991554363488E-05 -1.55097120911055E-05 -1.07643204931272E-05 7.32078053297656E-07 -3.90934917445486E-06 -2.35241980745248E-06 1.17232871476265E-05 -7.45741980044493E-06 4.44764021857249E-06 1.32886545089865E-05 1.93643796468852E-05 7.14700545291461E-06 -2.37467488400907E-06 1.57420500436627E-05 1.73269574200453E-05 1.47925138479724E-05 -2.48282001717431E-06 6.45988412797015E-06 2.45794894282177E-06 -4.98528936367796E-06 3.60570851319207E-06 6.56158563257426E-06 1.14559516705651E-05 -7.32557577992376E-06 4.64465579385615E-06 2.09386369052484E-05 1.53510278297841E-05 5.39671081413091E-06 2.78417214880039E-07 1.74709063214955E-05 1.50327229954684E-05 -1.49761880668459E-05 -4.57304664888203E-04 -1.33536105898889E-04 5.72465472394186E-04 3.16322069569988E-04 4.33373832622129E-04 -2.99761016419107E-04 -5.05590363464041E-04 -1.66538022733728E-04 -7.57638268750947E-05 -3.65878474902867E-04 1.75497553580025E-05 -5.43690853951664E-04 -2.51450851845736E-04 1.81300235856590E-04 -6.05243873551457E-04 6.63966809661088E-04 -4.65316269942144E-04 2.93267827239636E-04 6.60043105388665E-04 4.29603847763581E-04 1.99879512865517E-04 8.62214132540084E-04 3.05998587684280E-05 4.16177185138858E-04 4.71800358640581E-05 -4.81844613435944E-04 3.01169937729496E-04 -4.95442891022638E-05 -2.84900335442638E-05 5.26758511366239E-04 -7.04865384586821E-04 -2.38806654832014E-05 -3.76979569552104E-04 -1.37909514216197E-04 6.46759640771627E-04 3.25985545954035E-04 -5.82002085529459E-04 -1.93186427166606E-04 -4.34192367313898E-04 8.46123931846360E-04 3.91709687839279E-04 -6.97737732816620E-04 2.49260895518897E-04 -4.44673084525535E-04 5.66235606992950E-04 2.45416983922129E-04 2.52290737131028E-04 5.23049647686070E-05 3.71113979557258E-04 -2.36357687023010E-04 -2.47851683911842E-04 -1.79489915568215E-04 -4.83610031678919E-04 2.74362534184023E-04 -3.71843777539697E-04 3.76879522657609E-05 -2.05333053841085E-04 -1.07424369944107E-05 -4.97522371872888E-06 -1.11110077682094E-04 -5.84160138098949E-04 -9.57392543616082E-05 -5.82914181576281E-04 -6.25228921479433E-04 -5.08528627567031E-05 -4.27786771798726E-04 -7.65769425281762E-05 -6.36768500852001E-04 5.97067367206872E-04 3.82745247045480E-04 7.29240576886579E-04 3.16411312197740E-04 Kinetic energy of ions (ekin) [Ha]= 1.82712399821742E-01 Total energy (etotal) [Ha]= -1.23593560800572E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.82572E-02 Relative = 1.47719E-05 --- Iteration: (14/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9094277830 -1.236E+03 2.962E-06 2.810E+01 ETOT 2 -1235.9097942552 -3.665E-04 7.706E-07 4.314E-01 ETOT 3 -1235.9090014705 7.928E-04 1.185E-06 1.071E+00 ETOT 4 -1235.9100266528 -1.025E-03 6.619E-07 2.371E-02 ETOT 5 -1235.9101367585 -1.101E-04 1.868E-07 6.931E-03 ETOT 6 -1235.9101446515 -7.893E-06 2.395E-07 9.857E-04 ETOT 7 -1235.9101456420 -9.904E-07 9.841E-08 5.736E-04 ETOT 8 -1235.9101458623 -2.203E-07 1.203E-07 1.055E-04 ETOT 9 -1235.9101459665 -1.042E-07 6.427E-08 2.181E-05 ETOT 10 -1235.9101459830 -1.652E-08 6.444E-08 4.888E-06 ETOT 11 -1235.9101459860 -3.029E-09 4.102E-08 1.050E-06 ETOT 12 -1235.9101459869 -8.940E-10 4.785E-08 1.238E-07 ETOT 13 -1235.9101459871 -1.583E-10 2.148E-08 3.316E-08 At SCF step 13 vres2 = 3.32E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59281905E-02 sigma(3 2)= -3.48598924E-05 sigma(2 2)= 1.59866913E-02 sigma(3 1)= -4.81665299E-05 sigma(3 3)= 1.58487465E-02 sigma(2 1)= 2.64251606E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25313187 2 2.00000 5.25693342 3 2.00000 5.21954957 4 2.00000 5.26195238 5 2.00000 5.23775429 6 2.00000 5.22407074 7 2.00000 5.25880932 8 2.00000 5.23408744 9 2.00000 10.76718474 10 2.00000 10.75540691 11 2.00000 10.80289694 12 2.00000 10.76418159 13 2.00000 10.75696539 14 2.00000 10.77227347 15 2.00000 10.78151947 16 2.00000 10.75525834 17 2.00000 6.00478655 18 2.00000 6.02068580 19 2.00000 5.94300647 20 2.00000 5.96898998 21 2.00000 5.95798932 22 2.00000 5.93708402 23 2.00000 5.95970073 24 2.00000 5.96568223 25 2.00000 5.94899387 26 2.00000 5.98977472 27 2.00000 5.96406103 28 2.00000 5.97148870 29 2.00000 5.96156604 30 2.00000 6.00894248 31 2.00000 5.94912928 32 2.00000 5.98460955 33 2.00000 5.94557982 34 2.00000 5.94761914 35 2.00000 5.98961824 36 2.00000 5.96469398 37 2.00000 5.95385923 38 2.00000 5.96669867 39 2.00000 5.94375026 40 2.00000 5.95104676 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.80835572935682E-02 8.16210426469694E-02 3.11835012266840E-02 8.05414256447725E+00 -6.52566151120488E-02 -5.18591404916654E-02 1.05334783170221E-01 8.09341808050147E+00 1.46930023202167E-02 8.07778560113820E+00 8.00145789702849E+00 7.67460707017696E-02 1.01885677924884E-01 7.00365296979718E-02 8.08276770877532E+00 7.96516169120577E+00 6.80778405005114E-02 8.03960663335826E+00 -8.09037193004810E-02 8.05821082383821E+00 8.15305294809920E+00 8.04909576234565E+00 8.12223324409330E+00 8.01163313102559E+00 3.99662443066712E+00 4.08773102727528E+00 4.04576031051444E+00 1.21587665779815E+01 3.99594246206109E+00 4.07948028492874E+00 4.08016724017237E+00 1.21036004686455E+01 4.04204278749508E+00 1.21625303846078E+01 1.21024560376966E+01 3.99104913606664E+00 4.00035000499194E+00 4.07743117153310E+00 1.21616273631025E+01 1.21512767772770E+01 4.08062245322402E+00 1.21316912515942E+01 4.08464986686763E+00 1.20960553179282E+01 1.20762207376782E+01 1.21637563052149E+01 1.21510407992016E+01 1.21304502192354E+01 3.92865593181537E+00 4.44660651879732E+00 1.38757301563661E-01 1.84236005670630E-01 3.52743460244111E+00 3.67578395952775E+00 3.71718405236055E+00 -3.00820968502933E-02 3.07604891663139E+00 1.19870626499297E+01 3.63480910629316E+00 -4.84649755818873E-02 7.94088457482412E+00 4.44383503844258E+00 3.50089094815609E+00 1.24654521126293E+01 -1.17956022348059E-01 5.06574698727376E+00 4.08161242658314E+00 1.16584261288947E+01 7.06342342928183E-02 1.11895831490837E-01 1.25340262527869E+01 4.68636828375725E+00 4.21904438667199E+00 8.07356530556758E+00 5.06332873014052E+00 1.20976899857709E+01 1.25312825627483E+01 1.09332314107367E-02 7.98119796055633E+00 1.16962365174264E+01 3.38577836382021E+00 1.18845482100789E+01 8.16256585967269E+00 3.48940472264418E+00 3.90406236887124E+00 3.61993476645454E+00 8.09435726278360E+00 1.68979501796121E-01 4.50324072428557E+00 1.14994101078378E+01 4.27512442615532E+00 -9.49450319742253E-02 1.32458995264646E+01 1.21833556620251E+01 4.50256335839387E+00 8.06586019178331E+00 8.22215062998759E+00 3.62247269832125E+00 1.13851416275145E+01 1.18751034342839E+01 1.35486881193819E-02 1.15416557602317E+01 3.92206474461493E+00 1.27272966674572E+01 7.95817056377187E+00 -3.85294196910312E-02 1.14503860510638E+01 1.14374762328768E+01 3.68770893495630E+00 8.05563650482457E+00 1.11714418145130E+01 1.19691665061682E+01 1.16861917639237E+01 7.93644251929692E+00 8.06150498060195E+00 1.25170615480697E+01 1.26963820843619E+01 1.23804690258914E+01 8.20057391379907E+00 1.31163120119215E+01 Reduced coordinates (xred) 1.74086829086537E-03 5.05959709897653E-03 1.93303034641300E-03 4.99267284911186E-01 -4.04518454803406E-03 -3.21469008821574E-03 6.52958533811571E-03 5.01701930199858E-01 9.10802772223395E-04 5.00732890297019E-01 4.96001421330672E-01 4.75740304323274E-03 6.31577916353824E-03 4.34148610444634E-03 5.01041725574419E-01 4.93751460147514E-01 4.22006915288727E-03 4.98366218806962E-01 -5.01513102741930E-03 4.99519471756551E-01 5.05398628910267E-01 4.98954439294466E-01 5.03488149946478E-01 4.96632172699970E-01 2.47746276196986E-01 2.53393872171593E-01 2.50792154405213E-01 7.53708334395706E-01 2.47704001726228E-01 2.52882417886190E-01 2.52925001473033E-01 7.50288649009359E-01 2.50561709313186E-01 7.53941648556735E-01 7.50217707015462E-01 2.47400669923509E-01 2.47977220380429E-01 2.52755395639771E-01 7.53885671264108E-01 7.53244050031188E-01 2.52953219620717E-01 7.52029965210498E-01 2.53202874485770E-01 7.49820933559487E-01 7.48591410124870E-01 7.54017642003349E-01 7.53229422014358E-01 7.51953035003302E-01 2.43532985010551E-01 2.75640162306018E-01 8.60140985321483E-03 1.14205838297111E-02 2.18661723773056E-01 2.27857734414541E-01 2.30424079842156E-01 -1.86475552160234E-03 1.90680830214510E-01 7.43064600034073E-01 2.25317749113772E-01 -3.00428960356083E-03 4.92246548869336E-01 2.75468361340140E-01 2.17016312346525E-01 7.72719427504545E-01 -7.31196183146539E-03 3.14019987122905E-01 2.53014586961459E-01 7.22692789842448E-01 4.37853714344388E-03 6.93629738163629E-03 7.76970261717810E-01 2.90502725820230E-01 2.61533840379720E-01 5.00471278897146E-01 3.13870082069268E-01 7.49922264789845E-01 7.76800183442533E-01 6.77738780763498E-04 4.94745530539821E-01 7.25036613517349E-01 2.09880612055601E-01 7.36709844622334E-01 5.05988323653671E-01 2.16304294080236E-01 2.42008457564071E-01 2.24395705431701E-01 5.01760149058573E-01 1.04748502267006E-02 2.79150853330029E-01 7.12835564637543E-01 2.65010179273204E-01 -5.88553628770467E-03 8.21098489360250E-01 7.55232584200153E-01 2.79108864176382E-01 4.99993647515754E-01 5.09681916889577E-01 2.24553028988149E-01 7.05752189409802E-01 7.36124373539598E-01 8.39868015411883E-04 7.15454325356160E-01 2.43124404691596E-01 7.88950878451821E-01 4.93318087981024E-01 -2.38839561186659E-03 7.09796618216499E-01 7.08996353033299E-01 2.28596950297198E-01 4.99359892601583E-01 6.92505177133924E-01 7.41955238108250E-01 7.24413950487894E-01 4.91971190817907E-01 4.99723672848143E-01 7.75918638656053E-01 7.87034518039449E-01 7.67451421054531E-01 5.08344400397597E-01 8.13065504343358E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.23871E-01 5.51452E-02 (free atoms) -1.76145818188001E-02 -7.39277816757834E-03 -1.08954758714749E-02 -6.91955454421657E-03 1.00312998394722E-02 2.72743898398821E-03 -1.68229031033476E-02 -1.42891716091684E-03 -1.19656262826479E-02 -9.39154514406956E-03 3.21317223839116E-03 -2.55322236596925E-02 -1.92161874869623E-02 1.84899529545488E-03 4.30179487701660E-07 -1.44773816937800E-03 -4.91963494680887E-03 -9.35997372587049E-03 -1.61549253644551E-02 2.28869950016186E-03 -3.54090257441102E-02 -5.27038334216964E-03 -1.01592935919792E-02 -7.49936528709317E-03 3.14363603695240E-02 -1.90143076482766E-03 3.43092765678217E-02 -1.30000705099536E-02 -1.53756621550712E-03 -1.46075182307854E-02 -2.57182117121699E-02 3.42255596488387E-03 -1.41713456761311E-02 -5.21779172858092E-03 1.77879512310064E-02 2.87010946759158E-04 3.44513070175604E-02 -7.52900462834790E-03 2.34595062309290E-03 -8.06896541277231E-03 1.02595605439399E-03 -1.20697300855119E-02 -1.87395344022835E-02 -5.68421181190586E-04 -9.86915210502164E-03 -1.34943051435388E-02 -6.33098259327971E-03 -3.30964976703349E-02 9.02499661867294E-02 8.29391462804207E-02 -6.66014425004763E-02 -4.59847170677020E-02 3.33138383394036E-02 -1.04174811469375E-01 -3.39558606983751E-02 4.51574897473502E-02 2.60199346387283E-02 9.14493741495442E-02 -7.65658156507200E-02 6.24386994829164E-02 8.33926897513201E-02 6.16080341055282E-02 5.40197633082085E-02 -7.48019276939513E-02 7.65378720484767E-02 7.65189996545834E-02 -8.64366415610692E-02 -5.96549115812310E-02 -1.01545481850904E-01 -1.22553716806486E-01 5.92300661956742E-02 -2.04688315968569E-02 1.74079226170263E-02 -1.61443866349679E-02 7.73522058501113E-02 -3.54142669300376E-03 6.65681547337355E-02 -2.81934480677912E-02 1.23870896097047E-01 -6.59326973585231E-02 -5.38469027802921E-03 -1.17696389461647E-01 -9.04969367617209E-02 5.57105247124422E-02 9.33578032817140E-02 -8.87827010812947E-02 -4.98334170097433E-02 -5.82322392647588E-02 3.99627526984892E-03 7.29720529947764E-02 9.80740324257972E-02 7.77121280337203E-02 -3.74652991939489E-02 -1.15958195569174E-01 2.98581883096687E-02 -7.67250513972728E-04 -4.67398292991601E-02 -7.31400950916587E-02 -1.09203179808999E-01 -1.18955123666909E-01 -1.28858768154061E-02 6.09366304949770E-02 1.13212917033337E-01 5.56714256091114E-03 8.53145804094062E-02 6.48489313147773E-02 -3.50309470261758E-03 -9.77983805658073E-03 2.41742614319368E-02 2.19182281981059E-02 7.89587603396248E-02 6.86774102196495E-02 -8.15907096418159E-02 6.13079980332708E-02 -1.95736494368090E-03 6.57345533040816E-02 -9.94043677756610E-02 6.92862587126508E-02 -5.92944926802978E-02 6.60777352408171E-02 Reduced forces (fred) 2.84157118781581E-01 1.19259745448418E-01 1.75765003293358E-01 1.11625737287615E-01 -1.61824180065191E-01 -4.39988420568388E-02 2.71385816851291E-01 2.30511849557689E-02 1.93028589828084E-01 1.51503705083573E-01 -5.18346546516192E-02 4.11883925821144E-01 3.09994101843164E-01 -2.98278540587542E-02 -6.93962337802832E-06 2.33548040590723E-02 7.93631836578912E-02 1.50994397322334E-01 2.60610049839250E-01 -3.69211294604063E-02 5.71215759636726E-01 8.50214305846847E-02 1.63888965724515E-01 1.20979200902549E-01 -5.07129018416398E-01 3.06737391358003E-02 -5.53474688033027E-01 2.09716166870514E-01 2.48039033925907E-02 2.35647393489592E-01 4.14884271197687E-01 -5.52124172946367E-02 2.28611090402913E-01 8.41730266008051E-02 -2.86953901195388E-01 -4.63003916464318E-03 -5.55765912644101E-01 1.21457340542772E-01 -3.78447003011134E-02 1.30167947603186E-01 -1.65506464707531E-02 1.94707984603409E-01 3.02304769868441E-01 9.16972805616925E-03 1.59208424919119E-01 2.17689123079542E-01 1.02130938518372E-01 5.33910229405849E-01 -1.45590571638692E+00 -1.33796811549023E+00 1.07440949789869E+00 7.41822022479015E-01 -5.37416352852430E-01 1.68054028084605E+00 5.47773409613436E-01 -7.28477253108579E-01 -4.19751642922042E-01 -1.47525447609425E+00 1.23515402161005E+00 -1.00725643833327E+00 -1.34528464490084E+00 -9.93856206483407E-01 -8.71442788527643E-01 1.20669911278480E+00 -1.23470323750496E+00 -1.23439878945570E+00 1.39438944823175E+00 9.62348579743194E-01 1.63812413174880E+00 1.97702740955999E+00 -9.55495005702700E-01 3.30201663100536E-01 -2.80823307967913E-01 2.60440039841993E-01 -1.24784000959409E+00 5.71300310056796E-02 -1.07387250213092E+00 4.54814599283368E-01 -1.99827604753362E+00 1.06362135119777E+00 8.68654215397204E-02 1.89866936748513E+00 1.45988982726365E+00 -8.98718025267091E-01 -1.50604111236951E+00 1.43223590525327E+00 8.03908962596891E-01 9.39398136151760E-01 -6.44676142879732E-02 -1.17717971075767E+00 -1.58212296880428E+00 -1.25364624738798E+00 6.04387409406442E-01 1.87062895338676E+00 -4.81670064574447E-01 1.23772280078478E-02 7.54003436619590E-01 1.17989055331842E+00 1.76165754347870E+00 1.91897517370628E+00 2.07874002715871E-01 -9.83025173565545E-01 -1.82634232501142E+00 -8.98087281451331E-02 -1.37628844150714E+00 -1.04613811829494E+00 5.65116621986679E-02 1.57767617357932E-01 -3.89977380549576E-01 -3.53583220858731E-01 -1.27375682667223E+00 -1.10789885415092E+00 1.31621523631165E+00 -9.89016046966692E-01 3.15760651329686E-02 -1.06042490610512E+00 1.60358383934434E+00 -1.11772075258288E+00 9.56534328942513E-01 -1.06596109148629E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.41692E-04 2.97968E-04 (free atoms) 8.36472577748735E-06 1.09181533457798E-05 -4.34698593785477E-06 -2.52336865072844E-06 1.68314867516020E-06 1.77123029526429E-06 1.04991284222491E-05 5.01524196113850E-06 1.55159041487900E-06 1.18770376288012E-05 -7.27899120821307E-06 -7.81568618849838E-06 9.87338396782389E-06 1.68236348081993E-05 1.52435182551267E-05 -2.92982960630445E-06 1.22416972121081E-05 -1.37075903251368E-05 -1.10920653587855E-05 8.33135004523990E-07 -1.28116456724614E-05 -1.78728775995952E-06 6.23578840691922E-06 -7.72580990106350E-06 8.57636443952637E-06 9.92970934502769E-06 2.11118584774620E-05 3.05882525654148E-06 -1.70498534790320E-06 9.87434127472418E-06 1.01102894404748E-05 1.33156487628422E-05 -5.08107484751912E-06 1.80696799057686E-06 3.62906620121366E-06 -4.27951115690360E-06 7.82341800575900E-06 2.77871186349290E-06 8.48202017670706E-06 -9.21207655156943E-06 3.63303160924585E-06 1.65338399307846E-05 8.82669969317946E-06 4.83798365945887E-06 -8.43308543029771E-07 1.05990689050571E-05 1.07666340868132E-05 -2.02508367458918E-05 -1.96078334751875E-04 1.11478819768758E-04 2.68014384783437E-04 -1.56802380993355E-05 5.91970490736018E-04 -2.41473759206023E-04 -7.31448723398231E-04 -8.37894964617284E-05 7.61167334074984E-05 -6.55034482912306E-05 -2.08576441434663E-04 -5.43291341150945E-04 1.10298954357198E-04 3.19266309867270E-04 -6.24682722656760E-04 7.35077922360784E-04 -1.54716729480976E-04 3.13359979745452E-04 6.56701593387092E-04 3.69438719255078E-04 -6.50219566924203E-05 7.26786221310314E-04 2.29209602758379E-04 1.34936661172522E-04 4.37894567284836E-05 -6.28518233224576E-04 3.35729716412218E-04 -7.16790074904317E-05 1.84198633642406E-04 5.96389841026706E-04 -6.27761301545342E-04 -2.22620091021660E-04 -1.61306699417798E-04 -2.73500787016205E-04 4.69787368200218E-04 4.13701402103324E-04 -2.65048097811100E-04 -4.27495030788638E-04 -5.71362403144771E-04 4.53377662360084E-04 5.13756953352701E-04 -5.22427506031675E-04 4.00342773451388E-04 -2.06305403537660E-04 6.20014635984362E-04 -6.47342381120172E-05 3.96900633051932E-04 9.65723927496309E-05 1.62260100456864E-06 -4.08332334333422E-04 -3.70453616143175E-04 -3.34935163651188E-04 -6.09312978739749E-04 3.61568134988129E-04 -3.58531841972609E-05 3.52054406016561E-05 8.19264819763948E-05 2.17404129537782E-04 -8.71568377838931E-06 -6.64009635668741E-05 -7.41691624379880E-04 -8.45749756535544E-05 -3.36116728245723E-04 -3.51467002732769E-04 -2.77181487030340E-04 -1.33295897277070E-04 -1.09783806405430E-04 -6.11901991289136E-04 3.14887269564178E-04 5.89600368478441E-04 4.62029908194113E-04 2.33586304890844E-04 Kinetic energy of ions (ekin) [Ha]= 1.55990663097525E-01 Total energy (etotal) [Ha]= -1.23591014598708E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 2.54620E-02 Relative = 2.06016E-05 --- Iteration: (15/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.8996301592 -1.236E+03 1.817E-06 2.738E+01 ETOT 2 -1235.8999436440 -3.135E-04 8.845E-07 3.315E-01 ETOT 3 -1235.8992084735 7.352E-04 2.751E-06 7.959E-01 ETOT 4 -1235.9001163844 -9.079E-04 6.510E-07 2.032E-02 ETOT 5 -1235.9002245154 -1.081E-04 2.852E-07 5.927E-03 ETOT 6 -1235.9002312701 -6.755E-06 3.088E-07 5.322E-04 ETOT 7 -1235.9002321848 -9.147E-07 1.540E-07 2.286E-04 ETOT 8 -1235.9002323209 -1.360E-07 2.427E-07 5.051E-05 ETOT 9 -1235.9002323792 -5.830E-08 1.148E-07 7.326E-06 ETOT 10 -1235.9002323868 -7.602E-09 1.390E-07 2.067E-06 ETOT 11 -1235.9002323880 -1.290E-09 6.451E-08 5.357E-07 ETOT 12 -1235.9002323886 -5.118E-10 9.070E-08 9.865E-08 At SCF step 12 vres2 = 9.87E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59258888E-02 sigma(3 2)= -2.55094108E-05 sigma(2 2)= 1.59756027E-02 sigma(3 1)= -5.78412692E-05 sigma(3 3)= 1.58348615E-02 sigma(2 1)= 6.35462092E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24984503 2 2.00000 5.25726385 3 2.00000 5.21975882 4 2.00000 5.25989896 5 2.00000 5.23480141 6 2.00000 5.22804477 7 2.00000 5.25814663 8 2.00000 5.23467234 9 2.00000 10.76070302 10 2.00000 10.75534668 11 2.00000 10.80604143 12 2.00000 10.76231412 13 2.00000 10.75396634 14 2.00000 10.76934864 15 2.00000 10.78389056 16 2.00000 10.76040862 17 2.00000 6.00427555 18 2.00000 6.01729372 19 2.00000 5.95154831 20 2.00000 5.97167067 21 2.00000 5.95304281 22 2.00000 5.94654446 23 2.00000 5.95575038 24 2.00000 5.96678897 25 2.00000 5.96426368 26 2.00000 5.98354623 27 2.00000 5.98994971 28 2.00000 5.97259913 29 2.00000 5.95393191 30 2.00000 6.01414581 31 2.00000 5.94003368 32 2.00000 5.98132464 33 2.00000 5.93963712 34 2.00000 5.94946146 35 2.00000 5.98254132 36 2.00000 5.94593356 37 2.00000 5.95722688 38 2.00000 5.96614564 39 2.00000 5.93800422 40 2.00000 5.93476199 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.84963685739437E-02 8.24161806920003E-02 3.06137140669012E-02 8.05382858924519E+00 -6.48801144599927E-02 -5.16682208720051E-02 1.05905407591113E-01 8.09381154574868E+00 1.45839497291277E-02 8.07863335645776E+00 8.00092066801203E+00 7.56233496315826E-02 1.02369993530070E-01 7.15195399602339E-02 8.08404468319200E+00 7.96490888813439E+00 6.90456814946364E-02 8.03827924478433E+00 -8.20915709093570E-02 8.05831762916695E+00 8.15133976019879E+00 8.04888553501093E+00 8.12260471946036E+00 8.01082437838052E+00 3.99769068529291E+00 4.08858496009815E+00 4.04796771362119E+00 1.21588752279394E+01 3.99579668497707E+00 4.08016043842493E+00 4.08079186498499E+00 1.21048358781105E+01 4.04140818759851E+00 1.21625390299475E+01 1.21029065434631E+01 3.99063232213248E+00 4.00134809626814E+00 4.07755931683428E+00 1.21623606751957E+01 1.21503389187428E+01 4.08096476109312E+00 1.21330780419971E+01 4.08520286278812E+00 1.20964972290065E+01 1.20760507409576E+01 1.21644812116441E+01 1.21519203773261E+01 1.21282222301606E+01 3.92573838334955E+00 4.47008028719156E+00 1.47580294585945E-01 1.73756527647313E-01 3.59303100468920E+00 3.64814974762562E+00 3.63486855717165E+00 -3.23755948664008E-02 3.08677162926919E+00 1.19972456443848E+01 3.60459258005192E+00 -9.78937704203826E-02 7.96527456696265E+00 4.48199977855260E+00 3.44243548965887E+00 1.25366217763456E+01 -1.15660376510487E-01 5.10305656186539E+00 4.14055080534945E+00 1.16886579200680E+01 4.92937502691701E-02 1.65484840398702E-01 1.25656672098366E+01 4.69272838858903E+00 4.22356143417474E+00 8.00480428325668E+00 5.10382074629519E+00 1.20897328245431E+01 1.25597847260486E+01 7.13304971499879E-02 7.93154388294150E+00 1.16662425084992E+01 3.37391368661354E+00 1.18460488525792E+01 8.19290616781857E+00 3.53527818986934E+00 3.89824486793004E+00 3.56708322550646E+00 8.03037054673989E+00 1.86466960196743E-01 4.55808781153663E+00 1.14627821541430E+01 4.32596926063856E+00 -9.95511079426421E-02 1.33068758061844E+01 1.21595668136200E+01 4.54758867097373E+00 8.07682081625541E+00 8.21030928588431E+00 3.57372367896568E+00 1.13372355167417E+01 1.18293566568643E+01 -5.21153540714658E-02 1.15829813856497E+01 3.93796735836168E+00 1.27307702341051E+01 7.97926773007293E+00 -5.72252438943505E-03 1.14490953742134E+01 1.14318522999490E+01 3.60966204109272E+00 8.04897663295066E+00 1.11550807929003E+01 1.19530419841805E+01 1.16489984594834E+01 7.93748275613950E+00 8.04919861172175E+00 1.24630448204160E+01 1.27082060112160E+01 1.24485960868445E+01 8.22568449934650E+00 1.31398342927291E+01 Reduced coordinates (xred) 1.76645800019617E-03 5.10888681662110E-03 1.89770987797522E-03 4.99247821937891E-01 -4.02184569392086E-03 -3.20285519463383E-03 6.56495770743276E-03 5.01726320670240E-01 9.04042724132656E-04 5.00785441700632E-01 4.95968119105106E-01 4.68780682042721E-03 6.34580134595007E-03 4.43341625110163E-03 5.01120883789563E-01 4.93735789168009E-01 4.28006453308996E-03 4.98283935474624E-01 -5.08876461943648E-03 4.99526092499363E-01 5.05292430309394E-01 4.98941407537233E-01 5.03511177288797E-01 4.96582039028504E-01 2.47812372128090E-01 2.53446806511724E-01 2.50928988853696E-01 7.53715069485016E-01 2.47694965167916E-01 2.52924579840320E-01 2.52963721266206E-01 7.50365230659658E-01 2.50522371175721E-01 7.53942184471664E-01 7.50245633363811E-01 2.47374832094149E-01 2.48039090941768E-01 2.52763339223595E-01 7.53931128460185E-01 7.53185913230128E-01 2.52974438902477E-01 7.52115930795744E-01 2.53237154084074E-01 7.49848327132726E-01 7.48580872218388E-01 7.54062578141718E-01 7.53283946078035E-01 7.51814924453694E-01 2.43352129445919E-01 2.77095274941411E-01 9.14833731765460E-03 1.07709727136795E-02 2.22727971345428E-01 2.26144720541669E-01 2.25321434407204E-01 -2.00692689717514E-03 1.91345519172112E-01 7.43695832465476E-01 2.23444660464653E-01 -6.06832528431604E-03 4.93758457189375E-01 2.77834150872860E-01 2.13392723886487E-01 7.77131155318798E-01 -7.16965731484350E-03 3.16332765902078E-01 2.56668111108587E-01 7.24566824747628E-01 3.05566441901888E-03 1.02582200772333E-02 7.78931649238796E-01 2.90896981601735E-01 2.61813847099797E-01 4.96208860068320E-01 3.16380136839752E-01 7.49429009269470E-01 7.78567000651330E-01 4.42169769883518E-03 4.91667529831854E-01 7.23177318467529E-01 2.09145133992244E-01 7.34323312532069E-01 5.07869085404546E-01 2.19147938980684E-01 2.41647837190565E-01 2.21119497549698E-01 4.97793684132757E-01 1.15588782043259E-02 2.82550762894320E-01 7.10565038775029E-01 2.68161993666975E-01 -6.17106178274479E-03 8.24878340707053E-01 7.53757940107466E-01 2.81899932919462E-01 5.00673084361738E-01 5.08947885219189E-01 2.21531131828906E-01 7.02782543210378E-01 7.33288581998429E-01 -3.23057248132222E-03 7.18016054632061E-01 2.44110189922584E-01 7.89166200961371E-01 4.94625877712101E-01 -3.54732883342922E-04 7.09716610602826E-01 7.08647731724337E-01 2.23758910681798E-01 4.98947054596578E-01 6.91490975712291E-01 7.40955697033720E-01 7.22108379165290E-01 4.92035673935743E-01 4.98960814812202E-01 7.72570202154021E-01 7.87767470034051E-01 7.71674541328193E-01 5.09900977496703E-01 8.14523624208971E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52810E-01 5.53846E-02 (free atoms) -1.76552053449667E-02 -8.33173374429309E-03 -8.84289320203236E-03 -5.48054231627476E-03 8.49116962040697E-03 8.09845288133260E-03 -1.50146680649766E-02 -2.34325124691512E-03 -6.04045350604358E-03 -7.75148654675949E-03 2.14927886951711E-03 -2.21721961033010E-02 -1.75700346741039E-02 1.09668157996698E-03 7.02303348361137E-03 -7.67512678009376E-06 -7.16625325770259E-03 -5.03003775620000E-03 -1.77261594688318E-02 1.36249575914922E-03 -3.57619280492853E-02 -5.57313265282227E-03 -1.15785473502264E-02 -2.66597577664934E-03 3.56359717551000E-02 -6.95371027515584E-03 3.21286887937439E-02 -1.31243860297915E-02 -3.87247530258197E-03 -9.65037190098489E-03 -2.89182676594509E-02 7.03818665822871E-04 -8.77340638742046E-03 -1.07187892585337E-03 2.28384065492453E-02 1.47363934617925E-02 3.58634613700887E-02 -8.16590891227269E-03 4.33184138684636E-03 -8.96068132007219E-03 -1.68679768034867E-03 -1.83165676909577E-02 -2.10115592179473E-02 -2.26162368122794E-03 -6.48332611885624E-03 -1.05060082941341E-02 -1.55979375250913E-02 -2.38083132620062E-02 8.98222395699663E-02 6.44594259733804E-02 -5.65270769708861E-02 -6.13110722938037E-02 -5.63672987162639E-02 -1.12181635009788E-01 9.93101191989551E-02 4.62675175619334E-02 4.28635047532760E-02 9.61552981198903E-02 -7.20088557530758E-02 8.09909379066231E-02 1.00899213444991E-01 2.74238693161209E-02 8.51012370487146E-02 -1.52809956531082E-01 7.70174474947758E-02 6.81411193545415E-02 -1.27390735973841E-01 -8.59598670604992E-02 -8.35603038217347E-02 -5.80196359136597E-02 1.51036137631312E-02 -1.14973698447646E-02 3.86174014489964E-02 7.90396990479595E-02 6.52678048679941E-02 8.09696442654260E-03 3.55518142572550E-02 -8.93388252953344E-02 9.49541619037950E-02 -5.37901870321187E-02 -1.11939145242979E-02 -1.15502698633417E-01 -7.46707296454953E-02 1.01278453680165E-02 8.09623032588531E-02 -3.49784284992007E-02 4.98580241230648E-02 -2.92281059179007E-02 -8.14548642502562E-02 6.08172660340566E-03 3.75161126351982E-02 7.44845944111903E-02 -1.00795613908814E-01 -9.74712356715643E-02 -2.26011621976816E-02 -1.65106575718155E-02 -6.04905994202844E-02 -1.84502611649926E-02 -7.38220504728049E-02 -9.99724176667579E-02 8.03498845614569E-02 3.11436701167129E-02 1.17413717350751E-01 1.34097263271102E-02 9.50593394787019E-02 1.44171469995976E-03 -5.72800765420560E-03 -2.27886579946836E-02 1.36996393846700E-01 3.55896023007415E-02 5.98971700581479E-02 1.62924667451866E-02 -5.29072322016497E-02 6.48436664966504E-02 2.51899160625415E-02 7.12567998800213E-02 -8.20566646823647E-02 -4.25993121724404E-02 -2.97207127879300E-02 8.21237836678498E-02 Reduced forces (fred) 2.84812454472715E-01 1.34406906708778E-01 1.42652892917438E-01 8.84116994643050E-02 -1.36978914358632E-01 -1.30643637244442E-01 2.42215504216619E-01 3.78011541661512E-02 9.74441449742213E-02 1.25046402239903E-01 -3.46720062561053E-02 3.57680212143883E-01 2.83438487569269E-01 -1.76915853688701E-02 -1.13295051812108E-01 1.23814572185135E-04 1.15605462514840E-01 8.11441935362235E-02 2.85957081101413E-01 -2.19796798615306E-02 5.76908753275832E-01 8.99053598606181E-02 1.86784261389894E-01 4.30073221849423E-02 -5.74876835742037E-01 1.12176734989032E-01 -5.18297608866097E-01 2.11721615555040E-01 6.24704824590312E-02 1.55679079001910E-01 4.66507334820389E-01 -1.13539501693686E-02 1.41531936812062E-01 1.72914708044961E-02 -3.68427469318032E-01 -2.37726399094266E-01 -5.78546681226470E-01 1.31731832899244E-01 -6.98809418337312E-02 1.44553042043498E-01 2.72112942416696E-02 2.95481502460380E-01 3.38956904563471E-01 3.64843443708675E-02 1.04588532898878E-01 1.69482141413670E-01 2.51624763599808E-01 3.84073931994250E-01 -1.44900566253972E+00 -1.03985464720831E+00 9.11890585335837E-01 9.89065640708081E-01 9.09313054461449E-01 1.80970576040389E+00 -1.60206342834160E+00 -7.46384138937837E-01 -6.91470858454998E-01 -1.55117009023568E+00 1.16164148476767E+00 -1.30653976345898E+00 -1.62769857807555E+00 -4.42399812318811E-01 -1.37284680234085E+00 2.46511880984119E+00 -1.24243971279915E+00 -1.09924744995492E+00 2.05505784163189E+00 1.38669815758493E+00 1.34798858257057E+00 9.35968434764971E-01 -2.43650369578490E-01 1.85474711932564E-01 -6.22973036967958E-01 -1.27506252387213E+00 -1.05289535518198E+00 -1.30619625602899E-01 -5.73519213270069E-01 1.44120725955347E+00 -1.53179345047546E+00 8.67739281182118E-01 1.80579393359022E-01 1.86328091082690E+00 1.20458263566246E+00 -1.63381645323498E-01 -1.30607783145904E+00 5.64269397030594E-01 -8.04305922711808E-01 4.71505622472920E-01 1.31402378859734E+00 -9.81099594993825E-02 -6.05207128046902E-01 -1.20157991595966E+00 1.62602731809278E+00 1.57239869657030E+00 3.64600261151465E-01 2.66348695249126E-01 9.75829833569655E-01 2.97638235601844E-01 1.19089180661171E+00 1.61274757777644E+00 -1.29619833875633E+00 -5.02407361110545E-01 -1.89410932209670E+00 -2.16324703927641E-01 -1.53349016726121E+00 -2.32576339001344E-02 9.24037918198378E-02 3.67624929350111E-01 -2.21001559727046E+00 -5.74128807166307E-01 -9.66256675405598E-01 -2.62828857124256E-01 8.53495519779132E-01 -1.04605318664199E+00 -4.06361845220873E-01 -1.14950937557267E+00 1.32373198823720E+00 6.87208923465794E-01 4.79452319721795E-01 -1.32481474669988E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.59461E-04 2.85073E-04 (free atoms) 5.25511949537206E-07 5.57922056998333E-06 -6.78497018907739E-06 -3.89638920612338E-06 4.97071860533501E-06 2.11453976592310E-06 2.02161767851795E-06 3.14449975830472E-06 -2.99907442675999E-06 5.68861071811098E-06 -4.07620429824213E-06 -1.40686230512876E-05 8.66003669140112E-07 1.30970950740802E-05 1.10035627680843E-05 -2.42753247078621E-06 7.49302368817133E-06 -1.30488301429842E-05 -1.30159304989418E-05 1.31422931347658E-06 -2.08564643648742E-05 -2.71857352045575E-06 1.45244490431828E-06 -8.25959907679100E-06 1.27431198445628E-05 7.14315864016325E-06 2.29011370891451E-05 -5.34054470200960E-07 -1.43003306122649E-06 4.20870393600261E-06 2.47363142926674E-06 1.10324122219111E-05 -7.07099033863321E-06 -5.15623132241450E-07 5.89370870698995E-06 -3.55916025713733E-06 1.24967495499928E-05 2.52697170851950E-07 6.58415647315881E-06 -8.99395923249062E-06 3.06564630534188E-06 1.05847008259684E-05 2.64568672358597E-06 3.74359165526595E-06 -2.58101057014491E-06 4.72023446106676E-06 6.86316940197025E-06 -2.29413610164328E-05 1.08181831178446E-04 3.24791759897402E-04 -2.23607245519263E-05 -1.58231010437031E-04 6.14446848451272E-04 -3.92012066925489E-04 -7.59461084592812E-04 4.69462518654243E-05 1.30833922061157E-04 2.22838986689332E-04 -3.73478037516766E-04 -3.33682533788982E-04 3.33356714265262E-04 4.19870148832198E-04 -4.23900767397604E-04 5.02756602645045E-04 1.32846900346269E-04 4.34528566252262E-04 3.80174136692109E-04 1.72377311710618E-04 -3.33895817738746E-04 2.80725453357167E-04 3.60142874580627E-04 2.45664177892048E-05 6.46385697406609E-05 -6.16352287605561E-04 4.63182022246951E-04 -7.37971907569611E-05 3.43936581630404E-04 4.78784977149732E-04 -2.44872961170083E-04 -3.55852851653610E-04 -1.10190608237242E-04 -5.05610096537937E-04 1.27750960305627E-04 4.77582940074963E-04 8.77844512056116E-05 -5.86567828596479E-04 -6.24980005186914E-04 6.46630350963017E-05 4.78512271775184E-04 -2.07819277374142E-04 5.83001985320537E-04 7.51105148188580E-05 4.70077394870452E-04 -3.76284192157550E-04 4.32084123818039E-04 9.33125640799773E-05 -1.71081487954977E-04 -5.28108980236725E-04 -5.74120011613689E-04 -5.69919446807797E-04 -5.84852456294713E-04 4.46115170992971E-04 3.04274275539029E-04 3.81552494656579E-05 3.07822064961351E-04 3.78490058472099E-04 -1.62965120451396E-05 -6.29078295752709E-05 -6.36806410048547E-04 -2.50083403120138E-05 -2.43384230799646E-05 -3.74886817776943E-05 -4.41018875280874E-04 9.95308846209089E-05 -1.08933575091369E-04 -3.68347228245354E-04 -4.49603149080029E-05 6.89393447228118E-04 1.28781113515742E-04 3.00301240544366E-04 Kinetic energy of ions (ekin) [Ha]= 1.42739264684363E-01 Total energy (etotal) [Ha]= -1.23590023238856E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 9.91360E-03 Relative = 8.02133E-06 --- Iteration: (16/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.8992959997 -1.236E+03 3.341E-06 2.187E+01 ETOT 2 -1235.8993924813 -9.648E-05 1.609E-06 4.581E-01 ETOT 3 -1235.8986407483 7.517E-04 1.683E-06 1.126E+00 ETOT 4 -1235.8996070610 -9.663E-04 1.741E-06 1.886E-02 ETOT 5 -1235.8997069104 -9.985E-05 8.136E-07 4.833E-03 ETOT 6 -1235.8997121372 -5.227E-06 1.393E-06 4.844E-04 ETOT 7 -1235.8997128090 -6.718E-07 6.532E-07 3.674E-04 ETOT 8 -1235.8997130426 -2.336E-07 1.072E-06 3.745E-05 ETOT 9 -1235.8997130897 -4.706E-08 6.559E-07 2.004E-05 ETOT 10 -1235.8997131032 -1.350E-08 6.737E-07 1.488E-06 ETOT 11 -1235.8997131047 -1.505E-09 6.388E-07 1.069E-06 ETOT 12 -1235.8997131055 -7.974E-10 6.242E-07 7.526E-08 At SCF step 12 vres2 = 7.53E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59117126E-02 sigma(3 2)= -1.95449060E-05 sigma(2 2)= 1.59936392E-02 sigma(3 1)= -7.04998092E-05 sigma(3 3)= 1.58124660E-02 sigma(2 1)= 1.03403935E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25067065 2 2.00000 5.25853471 3 2.00000 5.22422330 4 2.00000 5.25389939 5 2.00000 5.23459481 6 2.00000 5.23034027 7 2.00000 5.24883794 8 2.00000 5.23255157 9 2.00000 10.75733709 10 2.00000 10.75372853 11 2.00000 10.80303642 12 2.00000 10.76103808 13 2.00000 10.75327672 14 2.00000 10.77120102 15 2.00000 10.78395176 16 2.00000 10.76016330 17 2.00000 5.99226138 18 2.00000 6.01373322 19 2.00000 5.96303820 20 2.00000 5.98098200 21 2.00000 5.94536361 22 2.00000 5.93805273 23 2.00000 5.95131568 24 2.00000 5.95832020 25 2.00000 5.97490944 26 2.00000 5.98664320 27 2.00000 5.97999887 28 2.00000 5.96648993 29 2.00000 5.97050208 30 2.00000 6.00447589 31 2.00000 5.93470568 32 2.00000 5.97212259 33 2.00000 5.92129890 34 2.00000 5.96458254 35 2.00000 5.96117085 36 2.00000 5.95380717 37 2.00000 5.96576977 38 2.00000 5.96147722 39 2.00000 5.94615163 40 2.00000 5.95078369 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.81886596834756E-02 8.27368867609661E-02 2.98265071888686E-02 8.05336328663603E+00 -6.42624713909818E-02 -5.14362325384808E-02 1.05739106705924E-01 8.09404698045314E+00 1.40931874348647E-02 8.07892332328183E+00 8.00064265616885E+00 7.39323460915121E-02 1.02058878658712E-01 7.26559487127879E-02 8.08496842132894E+00 7.96467618471161E+00 6.95764452381456E-02 8.03699686732966E+00 -8.35069054002694E-02 8.05847366970090E+00 8.14888165522623E+00 8.04855204764156E+00 8.12252373307417E+00 8.00998121121023E+00 3.99917305463603E+00 4.08915965900331E+00 4.05034053793227E+00 1.21586597670875E+01 3.99565645544884E+00 4.08032202571594E+00 4.08066196645823E+00 1.21058069510899E+01 4.04062858942735E+00 1.21624272599814E+01 1.21036347794380E+01 3.99033730401521E+00 4.00284935490194E+00 4.07748171096727E+00 1.21629441943971E+01 1.21494779854305E+01 4.08123558248509E+00 1.21338081917594E+01 4.08517900421235E+00 1.20968040362593E+01 1.20757045355642E+01 1.21647003521071E+01 1.21524134330820E+01 1.21258619470321E+01 3.95029229805106E+00 4.51156487077681E+00 1.34285156653276E-01 1.52589803583223E-01 3.65032397213136E+00 3.59738154614266E+00 3.56529183544199E+00 -2.06928464772085E-02 3.10221570104362E+00 1.20316304472676E+01 3.56011349878981E+00 -1.15201482339684E-01 8.00755591767717E+00 4.52780906820902E+00 3.41611079467657E+00 1.25660034331584E+01 -9.13866422788048E-02 5.15265270052421E+00 4.15764725392156E+00 1.16929015912368E+01 3.85507074506908E-03 1.68040922162270E-01 1.26060548277030E+01 4.69128156731510E+00 4.23197210062012E+00 7.95029484804646E+00 5.15596513458991E+00 1.20829305476195E+01 1.26000698790744E+01 1.06690226840683E-01 7.93222336832232E+00 1.16250659470956E+01 3.36374024217276E+00 1.17834261907713E+01 8.18811605173382E+00 3.58492131065918E+00 3.92161925911236E+00 3.50262120073524E+00 7.96936126174622E+00 1.81912108815381E-01 4.59894317864061E+00 1.14578462523629E+01 4.39172482321943E+00 -7.99229290104537E-02 1.33399150054387E+01 1.21080988235936E+01 4.58898018315747E+00 8.08452270459931E+00 8.18793433239660E+00 3.51685090227390E+00 1.12703176251918E+01 1.17611195449224E+01 -1.03421803139561E-01 1.16308787944303E+01 3.98291959972274E+00 1.27349277173503E+01 8.01973497676415E+00 3.71685920033887E-02 1.14471267486547E+01 1.14248946669618E+01 3.56034765294659E+00 8.05063483676217E+00 1.11665741298970E+01 1.19616687698127E+01 1.15979879888676E+01 7.95634869622110E+00 8.03971826558367E+00 1.24433921024206E+01 1.26873900213803E+01 1.25183477153371E+01 8.22633013650221E+00 1.31763722600303E+01 Reduced coordinates (xred) 1.74738347040517E-03 5.12876702696320E-03 1.84891180449782E-03 4.99218978349827E-01 -3.98355869122123E-03 -3.18847449743578E-03 6.55464890165217E-03 5.01740915004117E-01 8.73620918678884E-04 5.00803416419581E-01 4.95950885462045E-01 4.58298340322700E-03 6.32651568321500E-03 4.50386095802044E-03 5.01178145283000E-01 4.93721364143228E-01 4.31296598362052E-03 4.98204442331202E-01 -5.17649962075562E-03 4.99535765277452E-01 5.05140055132787E-01 4.98920735028381E-01 5.03506157033342E-01 4.96529772039130E-01 2.47904262544885E-01 2.53482431453762E-01 2.51076077577527E-01 7.53701713307906E-01 2.47686272496379E-01 2.52934596455672E-01 2.52955669001889E-01 7.50425426387012E-01 2.50474044757469E-01 7.53935255976539E-01 7.50290775896988E-01 2.47356544251188E-01 2.48132152284554E-01 2.52758528522741E-01 7.53967300162516E-01 7.53132544937488E-01 2.52991226817513E-01 7.52161191962462E-01 2.53235675117660E-01 7.49867345771006E-01 7.48559411333456E-01 7.54076162413800E-01 7.53314510052614E-01 7.51668613143740E-01 2.44874199142206E-01 2.79666857856224E-01 8.32418659459198E-03 9.45887117470852E-03 2.26279498285803E-01 2.22997656541832E-01 2.21008451284184E-01 -1.28272639763368E-03 1.92302879899348E-01 7.45827307919266E-01 2.20687451989722E-01 -7.14121097870221E-03 4.96379430806942E-01 2.80673817477638E-01 2.11760885502113E-01 7.78952491346272E-01 -5.66495569235682E-03 3.19407175038996E-01 2.57727900824486E-01 7.24829885174672E-01 2.38971521626660E-04 1.04166687254776E-02 7.81435232476213E-01 2.90807294769970E-01 2.62335214901132E-01 4.92829881176206E-01 3.19612509120084E-01 7.49007343734789E-01 7.81064232207937E-01 6.61360777449357E-03 4.91709650370260E-01 7.20624829503081E-01 2.08514493555539E-01 7.30441403801941E-01 5.07572151468637E-01 2.22225260487331E-01 2.43096789543794E-01 2.17123568767738E-01 4.94011786825958E-01 1.12765280641165E-02 2.85083341383558E-01 7.10259067747001E-01 2.72238107410275E-01 -4.95433293485399E-03 8.26926403697654E-01 7.50567496998889E-01 2.84465746442243E-01 5.01150515801691E-01 5.07560886890268E-01 2.18005652042950E-01 6.98634377994947E-01 7.29058639787112E-01 -6.41100184665769E-03 7.20985161404722E-01 2.46896729062578E-01 7.89423918695480E-01 4.97134397051262E-01 2.30403942628835E-03 7.09594577707353E-01 7.08216435841115E-01 2.20701966943880E-01 4.99049844795308E-01 6.92203434811563E-01 7.41490461821607E-01 7.18946297173010E-01 4.93205152450239E-01 4.98373138763698E-01 7.71351952157065E-01 7.86477110117422E-01 7.75998366725724E-01 5.09940999821512E-01 8.16788571915648E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41717E-01 5.46480E-02 (free atoms) -1.60351150281819E-02 -7.14723038994567E-03 -7.55325740063670E-03 -2.03442190349151E-03 9.57649707959032E-03 1.45628835783208E-02 -1.22500083109402E-02 -1.95220189006236E-03 5.39869577767927E-04 -5.20201785833614E-03 3.56545348803571E-03 -1.89666630615817E-02 -1.47067607108015E-02 2.28529059811838E-03 1.35360564599013E-02 2.12408148726381E-03 -8.07539239168551E-03 -8.58172316371514E-04 -1.79316397105306E-02 2.14075622375628E-03 -3.34019197802440E-02 -4.53697277050428E-03 -9.80616719905297E-03 2.42837246754740E-03 3.48723037154938E-02 -9.31537794899665E-03 2.32349060602734E-02 -1.26533251939668E-02 -3.40423318016830E-03 -4.23680215049830E-03 -2.67997560223772E-02 2.27410976502834E-03 -3.95132538304762E-03 1.51736411909189E-03 2.35795864516962E-02 2.74471957924193E-02 3.42341779562166E-02 -7.04947669567435E-03 5.80007625063615E-03 -1.05884508496923E-02 -9.81666200384605E-04 -1.90470541934566E-02 -2.17921619179514E-02 -1.64948189895929E-03 -2.44968243700260E-03 -6.09640295610505E-03 -2.57871223581174E-02 -1.69433896227747E-02 8.96192854649426E-02 1.42324510982482E-02 -5.92062243262092E-02 -8.49001835636028E-02 -8.19836689548284E-02 -8.22726934135144E-02 1.17950326882801E-01 2.97300785615009E-02 7.98191289415034E-02 8.06555148542634E-02 -2.65499236547733E-02 7.73568577861908E-02 8.61580329412235E-02 -2.93707579921744E-02 6.25896080622054E-02 -1.40889755960269E-01 8.76382847103798E-02 1.25905697121040E-02 -1.18517553413359E-01 -8.41690552913919E-02 -1.49184166260655E-02 -5.08443798422270E-02 -4.83306794300887E-02 -7.91839816388821E-03 7.77996741082136E-02 7.46940305411980E-02 5.58811904421780E-03 1.86837351004674E-02 -1.07438432363128E-02 -8.20863907982793E-02 9.22036108224063E-02 -2.32929885858160E-03 -5.09329823645853E-02 -3.62696571773551E-02 -7.38249287466410E-02 -4.73303265950048E-02 1.05031998401908E-01 5.06453129015141E-02 8.57797796974296E-02 -3.46286725938454E-02 -1.20169928683446E-01 6.55556879454288E-03 -8.12403855550182E-02 8.17772450335179E-02 -1.04839859052248E-01 -2.39527325917003E-02 -4.88826063917262E-02 -2.50949107061430E-02 -8.87557600604642E-02 6.53370000692005E-02 2.23225392993256E-02 -1.63140534604053E-03 9.27561390564998E-02 -2.46175292157844E-02 7.47014451095383E-02 2.42244806222957E-02 7.35392229463454E-02 -8.24187848822352E-02 -6.97040375051877E-03 -4.92180893262692E-02 1.11033206152633E-01 3.63193120771926E-02 8.74639044166404E-02 6.24896793357193E-02 1.33123316866661E-02 7.81669819477776E-02 4.73190088315293E-02 2.18582215983131E-02 -9.32498379247042E-02 -1.41717141064716E-01 -2.74531364192220E-02 6.97722840231606E-02 Reduced forces (fred) 2.58677278439629E-01 1.15298587032449E-01 1.21848584454603E-01 3.28191422554966E-02 -1.54487335898728E-01 -2.34927350608492E-01 1.97616219476297E-01 3.14927751374721E-02 -8.70913572144130E-03 8.39185637037066E-02 -5.75176294692746E-02 3.05968792442625E-01 2.37248365767685E-01 -3.68661373071524E-02 -2.18362652197915E-01 -3.42655239668524E-02 1.30271627147170E-01 1.38439717358477E-02 2.89271873019171E-01 -3.45345195709993E-02 5.38837276079834E-01 7.31901059996213E-02 1.58192357118538E-01 -3.91743233421701E-02 -5.62557399943198E-01 1.50274981579362E-01 -3.74823769826954E-01 2.04122497321308E-01 5.49168354995996E-02 6.83477759686726E-02 4.32331663260955E-01 -3.66857689425140E-02 6.37424860700906E-02 -2.44780046815256E-02 -3.80384128167262E-01 -4.42776113292882E-01 -5.52263202837537E-01 1.13721631734836E-01 -9.35663970367542E-02 1.70812098564706E-01 1.58361658525909E-02 3.07265656179963E-01 3.51549529039491E-01 2.66093188423232E-02 3.95180941784015E-02 9.83467173253807E-02 4.15995932593186E-01 2.73329496387065E-01 -1.44573162207020E+00 -2.29596838510326E-01 9.55110390444544E-01 1.36960342252985E+00 1.32255442661050E+00 1.32721694759922E+00 -1.90276586700401E+00 -4.79603407681785E-01 -1.28763622872190E+00 -1.30112874382128E+00 4.28301386159460E-01 -1.24791505427960E+00 -1.38989495477755E+00 4.73806875084582E-01 -1.00969088426740E+00 2.27282302420491E+00 -1.41377426580075E+00 -2.03110130573274E-01 1.91191632304537E+00 1.35780891582919E+00 2.40662783190318E-01 8.20217739531196E-01 7.79666912157540E-01 1.27739007985664E-01 -1.25505853412544E+00 -1.20495852397227E+00 -9.01471192077145E-02 -3.01404619697565E-01 1.73318876943942E-01 1.32421152771975E+00 -1.48742176578892E+00 3.75760752792516E-02 8.21647068806741E-01 5.85099401662375E-01 1.19093823871034E+00 7.63529294909139E-01 -1.69436835644339E+00 -8.17006406506118E-01 -1.38379300168937E+00 5.58627160878469E-01 1.93857231753470E+00 -1.05753946349357E-01 1.31056383429892E+00 -1.31922441132370E+00 1.69126877879995E+00 3.86403693838409E-01 7.88570556695350E-01 4.04829225904631E-01 1.43180129471668E+00 -1.05401160700167E+00 -3.60105537357404E-01 2.63177092402482E-02 -1.49633511000910E+00 3.97128143343865E-01 -1.20507813523516E+00 -3.90787512779039E-01 -1.18632925407100E+00 1.32957368426531E+00 1.12446032887238E-01 7.93982542347964E-01 -1.79117939182293E+00 -5.85900430799278E-01 -1.41096117592153E+00 -1.00807884151248E+00 -2.14753540859562E-01 -1.26098391676978E+00 -7.63346717593746E-01 -3.52615198871015E-01 1.50429942329101E+00 2.28617033893660E+00 4.42871947040933E-01 -1.12556127660497E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.30417E-04 2.80522E-04 (free atoms) -5.64943572813869E-06 1.32001342382590E-06 -8.24583772929367E-06 -4.91730229788073E-06 6.73506986123732E-06 3.36857887447687E-06 -3.98843890526797E-06 1.61379773742344E-06 -5.23079396661735E-06 1.15618253540834E-06 -2.01120282220700E-06 -1.82557659155314E-05 -5.66402098489925E-06 9.90969404593768E-06 9.10292536666435E-06 -1.99215432176967E-06 3.31627142459283E-06 -1.18306242378056E-05 -1.51376067948554E-05 1.56779200127305E-06 -2.71407300176782E-05 -3.80540781384223E-06 -2.67138936520379E-06 -7.66908946918135E-06 1.66836244175148E-05 4.13588204082265E-06 2.39078849247312E-05 -3.31705670623750E-06 -1.63454057257556E-06 2.98790338400062E-07 -4.35853197154238E-06 8.38683203003787E-06 -7.65484038592290E-06 -1.07658389013272E-06 8.79477231598392E-06 -8.69222233332747E-07 1.68707722407635E-05 -1.58088456581245E-06 5.47858951710703E-06 -8.37171422833643E-06 2.12754325035253E-06 4.18987956932962E-06 -2.56349132711377E-06 2.37086550115986E-06 -3.68989242257705E-06 6.95094943577817E-07 2.46674733759852E-06 -2.28663019567296E-05 3.41807611110632E-04 4.49454651527371E-04 -1.96651714563667E-04 -2.71012005062618E-04 4.07483597386002E-04 -5.98872617831833E-04 -4.49590441500216E-04 1.67809606409567E-04 1.94996123589334E-04 4.35202284523853E-04 -4.86146141947697E-04 -2.92831455805724E-05 5.09717344130921E-04 4.32133780347732E-04 -1.00397391823212E-04 2.72423783504783E-05 3.20629838705536E-04 5.24251200422704E-04 -4.05787162798938E-05 -8.97712869899163E-05 -5.11298247510502E-04 -6.32292325453482E-05 3.67679781296330E-04 -2.92411182039032E-05 1.28595628677682E-04 -3.50416159669544E-04 5.41837906352022E-04 -4.63195863368014E-05 3.96794480391255E-04 1.71479380387842E-04 1.45082172247078E-04 -4.31170894884495E-04 -1.03454740835272E-04 -7.05161832433603E-04 -1.50500117178345E-04 4.39565250431694E-04 3.18721615755311E-04 -6.02793390655123E-04 -4.48824866031862E-04 -8.18368017468763E-05 2.30059476142905E-04 -3.33079687509838E-05 6.17581981789162E-04 2.77170886993854E-04 1.34822956532020E-04 -5.83283805697845E-04 3.20966895691346E-04 4.16756748693667E-05 -2.80145360285967E-04 -5.13623439159589E-04 -6.80775841221880E-04 -7.30416805563781E-04 -3.21092073055177E-04 4.55454043626888E-04 5.56789333359488E-04 5.52364363254855E-05 4.85631851642677E-04 3.69060044284515E-04 -2.52433934158940E-05 -9.29485507980003E-05 -2.20966169678345E-04 6.63855600837970E-05 1.86179709525562E-04 9.77006738267037E-05 -5.14007708843294E-04 2.56509400532526E-04 -4.41610358061958E-05 -6.36223589148899E-05 -2.98438873973402E-04 5.34264388590119E-04 -3.80676741796459E-05 4.33043227541456E-04 Kinetic energy of ions (ekin) [Ha]= 1.38288635393800E-01 Total energy (etotal) [Ha]= -1.23589971310549E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 5.19283E-04 Relative = 4.20166E-07 --- Iteration: (17/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9023954215 -1.236E+03 3.636E-06 2.168E+01 ETOT 2 -1235.9024319255 -3.650E-05 2.383E-06 5.272E-01 ETOT 3 -1235.9013228132 1.109E-03 5.373E-06 1.629E+00 ETOT 4 -1235.9026409614 -1.318E-03 2.428E-06 2.819E-02 ETOT 5 -1235.9027880989 -1.471E-04 1.592E-06 8.878E-03 ETOT 6 -1235.9027950065 -6.908E-06 2.065E-06 1.418E-03 ETOT 7 -1235.9027960099 -1.003E-06 1.722E-06 1.140E-03 ETOT 8 -1235.9027965238 -5.139E-07 1.834E-06 1.381E-04 ETOT 9 -1235.9027966314 -1.076E-07 1.461E-06 6.652E-05 ETOT 10 -1235.9027966737 -4.230E-08 1.450E-06 6.126E-06 ETOT 11 -1235.9027966780 -4.357E-09 1.034E-06 2.310E-06 ETOT 12 -1235.9027966800 -1.959E-09 1.342E-06 1.298E-07 ETOT 13 -1235.9027966803 -3.135E-10 7.468E-07 7.178E-08 At SCF step 13 vres2 = 7.18E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58913983E-02 sigma(3 2)= -1.96277071E-05 sigma(2 2)= 1.60120764E-02 sigma(3 1)= -7.71147693E-05 sigma(3 3)= 1.58022858E-02 sigma(2 1)= 1.27021804E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25151018 2 2.00000 5.25979127 3 2.00000 5.22569835 4 2.00000 5.25155589 5 2.00000 5.23709565 6 2.00000 5.23413790 7 2.00000 5.24798832 8 2.00000 5.23490299 9 2.00000 10.75405257 10 2.00000 10.75476646 11 2.00000 10.79803183 12 2.00000 10.75846331 13 2.00000 10.74488712 14 2.00000 10.76811829 15 2.00000 10.78494633 16 2.00000 10.75966077 17 2.00000 5.98942290 18 2.00000 6.00829460 19 2.00000 5.94632590 20 2.00000 5.96655809 21 2.00000 5.92032620 22 2.00000 5.92522125 23 2.00000 5.94606599 24 2.00000 5.96227784 25 2.00000 5.97291441 26 2.00000 5.98186657 27 2.00000 5.96860860 28 2.00000 5.96376102 29 2.00000 5.97213377 30 2.00000 6.00795571 31 2.00000 5.95306991 32 2.00000 5.97773001 33 2.00000 5.93428586 34 2.00000 5.96587624 35 2.00000 5.96068402 36 2.00000 5.94802134 37 2.00000 5.95893594 38 2.00000 5.94857838 39 2.00000 5.94047809 40 2.00000 5.94437820 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.73664814283160E-02 8.26801833767655E-02 2.89645465210424E-02 8.05284512878561E+00 -6.35331004877453E-02 -5.09945050971097E-02 1.05107719810059E-01 8.09413430529616E+00 1.35377909358042E-02 8.07886459296484E+00 8.00051842744759E+00 7.19721964484764E-02 1.01237189333090E-01 7.35014787694215E-02 8.08586526826533E+00 7.96451045727004E+00 6.97089357795549E-02 8.03591311993677E+00 -8.51190922683280E-02 8.05863118756720E+00 8.14591161419525E+00 8.04812445344816E+00 8.12207044158732E+00 8.00929056048668E+00 4.00102741017641E+00 4.08941213650631E+00 4.05274929060613E+00 1.21582118165982E+01 3.99546977686256E+00 4.08022019649262E+00 4.07992015859068E+00 1.21065132445165E+01 4.03987721952132E+00 1.21623237131694E+01 1.21046654979263E+01 3.99045847768581E+00 4.00472225071629E+00 4.07724313992112E+00 1.21634563930991E+01 1.21486645758972E+01 4.08139026974319E+00 1.21339160179110E+01 4.08469016452270E+00 1.20969714021067E+01 1.20753127624731E+01 1.21646202306328E+01 1.21524137267936E+01 1.21236489697692E+01 3.99409990557168E+00 4.55997121749704E+00 1.08249951673211E-01 1.19554126634790E-01 3.67452772416640E+00 3.52837522405925E+00 3.54495046887161E+00 1.18632641551263E-03 3.12577085398706E+00 1.20842861012895E+01 3.50736335166238E+00 -1.03750399536497E-01 8.06721803578884E+00 4.56842653462215E+00 3.42235601129423E+00 1.25420702520157E+01 -5.15344087693803E-02 5.20790680194993E+00 4.13243506209347E+00 1.16707036626701E+01 -5.29658992329304E-02 1.52838993889632E-01 1.26392031660959E+01 4.68688016494825E+00 4.24928055991027E+00 7.93472105132277E+00 5.21218832756560E+00 1.20804689072757E+01 1.26391436221269E+01 1.05626373227556E-01 7.96056031739092E+00 1.15800083295223E+01 3.35322273844649E+00 1.17050164860925E+01 8.16280614438291E+00 3.62319123995568E+00 3.96198919108111E+00 3.44652454737544E+00 7.94060557353352E+00 1.70099599847368E-01 4.60409970676521E+00 1.14561205603928E+01 4.44948565699639E+00 -4.41169305438713E-02 1.33338403974908E+01 1.20429100524805E+01 4.61178205011200E+00 8.08515595122929E+00 8.15428021382712E+00 3.47099899113377E+00 1.12010803484973E+01 1.16832732957516E+01 -1.16333768682501E-01 1.16740721943750E+01 4.04932522503358E+00 1.27418175213702E+01 8.07639410040147E+00 6.80894844674679E-02 1.14440466955302E+01 1.14132625897894E+01 3.56546880715705E+00 8.06225374496742E+00 1.11923167348055E+01 1.19725821189458E+01 1.15461969177147E+01 7.98878463624601E+00 8.04036640456051E+00 1.24503203486330E+01 1.26485182364213E+01 1.25554489645625E+01 8.21807096451057E+00 1.32264429382374E+01 Reduced coordinates (xred) 1.69641756039297E-03 5.12525204762822E-03 1.79547982724132E-03 4.99186858324504E-01 -3.93834580510245E-03 -3.16109230764232E-03 6.51550993450533E-03 5.01746328173418E-01 8.39192511195996E-04 5.00799775792951E-01 4.95943184662627E-01 4.46147592028097E-03 6.27558008139776E-03 4.55627442007512E-03 5.01233739821007E-01 4.93711090884576E-01 4.32117892402433E-03 4.98137262043040E-01 -5.27643728065441E-03 4.99545529633721E-01 5.04955945612781E-01 4.98894228942815E-01 5.03478058001310E-01 4.96486959373622E-01 2.48019211969792E-01 2.53498082251648E-01 2.51225393460363E-01 7.53673945358336E-01 2.47674700499710E-01 2.52928284176066E-01 2.52909685162270E-01 7.50469208726178E-01 2.50427468177784E-01 7.53928837225536E-01 7.50354668982698E-01 2.47364055671434E-01 2.48248251000298E-01 2.52743739770553E-01 7.53999050786900E-01 7.53082122590730E-01 2.53000815707547E-01 7.52167875984942E-01 2.53205372492315E-01 7.49877720592605E-01 7.48535125757937E-01 7.54071195773265E-01 7.53314528259464E-01 7.51531433159556E-01 2.47589783711287E-01 2.82667513122256E-01 6.71029337151534E-03 7.41102652790618E-03 2.27779861790230E-01 2.18720031854600E-01 2.19747512732665E-01 7.35390469872762E-05 1.93763037471876E-01 7.49091372989918E-01 2.17417529397200E-01 -6.43137116960130E-03 5.00077818746216E-01 2.83191648769264E-01 2.12148019491786E-01 7.77468900228692E-01 -3.19456033212914E-03 3.22832314956521E-01 2.56165025265741E-01 7.23453860422509E-01 -3.28329682411338E-03 9.47431820295648E-03 7.83490060879886E-01 2.90534456762460E-01 2.63408146924201E-01 4.91864478944528E-01 3.23097721938369E-01 7.48854749404476E-01 7.83486369815875E-01 6.54766067947798E-03 4.93466226133712E-01 7.17831758209603E-01 2.07862525268733E-01 7.25580873950093E-01 5.06003218633976E-01 2.24597570580012E-01 2.45599276452206E-01 2.13646199998643E-01 4.92229253891537E-01 1.05442838514972E-02 2.85402988791799E-01 7.10152094032840E-01 2.75818636861196E-01 -2.73475915715728E-03 8.26549845548508E-01 7.46526518024430E-01 2.85879208659253E-01 5.01189770051675E-01 5.05474705739419E-01 2.15163343380090E-01 6.94342436689814E-01 7.24233037911695E-01 -7.21140014205453E-03 7.23662671933481E-01 2.51013139467082E-01 7.89851009936916E-01 5.00646632723451E-01 4.22079094936914E-03 7.09403648660775E-01 7.07495376393603E-01 2.21019421562767E-01 4.99770087913284E-01 6.93799190083623E-01 7.42166968122230E-01 7.15735826626937E-01 4.95215820076263E-01 4.98413316173599E-01 7.71781426386997E-01 7.84067491665707E-01 7.78298231648566E-01 5.09429022991840E-01 8.19892397228147E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.63254E-01 6.23628E-02 (free atoms) -7.86740008295392E-03 -7.81968683828318E-03 -3.42253555399374E-03 6.43594016056712E-03 9.55471739613530E-03 2.21781628033045E-02 -4.93354328375969E-03 -2.15701841845057E-03 6.46010677978268E-03 1.86897887025893E-03 4.76296134627477E-03 -1.61601708853301E-02 -6.82374466169108E-03 2.53247770734213E-03 1.79413480147394E-02 8.73093603866834E-03 -1.04099121668971E-02 9.40019782736287E-04 -1.13848526891571E-02 1.91401002558595E-03 -2.80024002838159E-02 2.28454704722124E-03 -8.20509298756347E-03 8.26404106404023E-03 3.40707946815260E-02 -8.39052868824856E-03 1.63480217223445E-02 -7.82929405193165E-03 -2.66980715391434E-03 3.58302626348641E-04 -1.54053609872501E-02 3.00486165310812E-03 1.03923392779256E-03 6.98905941532149E-03 1.83532229563359E-02 3.27571560729842E-02 3.78240491369932E-02 -6.84103075636725E-03 7.11648227003253E-03 -7.11687833892930E-03 2.20547209211326E-04 -1.34452365599855E-02 -1.55270632176194E-02 -2.01408229513770E-03 1.85629387207619E-03 2.28219444931319E-03 -3.01862368436673E-02 -1.23053605316023E-02 5.11370582761414E-02 -4.19801689611447E-02 -6.59361233604853E-02 -1.06232255216072E-01 -6.68607493342420E-02 1.80728733247987E-02 5.06038643373181E-02 -7.01184187441412E-03 1.02135027874013E-01 1.65518873159154E-02 3.39370137206375E-02 8.63954045704727E-02 -5.02620167201617E-03 -7.23872738238329E-02 7.86902473991177E-02 -1.59804365241899E-01 7.73941206307256E-02 -5.26418201126478E-02 -1.16436125395796E-01 -7.30191378874110E-02 7.12615873868097E-02 -6.67937616245440E-02 -9.26760211532414E-02 -9.16159873921774E-03 1.16287931155290E-01 6.16869533928915E-02 -6.70268075261324E-02 2.98663181615524E-02 -4.76126545574858E-02 -7.78630939341478E-02 1.16939640209334E-01 5.69001400964350E-02 -7.63356820213197E-02 9.20402651259351E-02 -8.27750529795792E-02 -7.69156340110823E-02 1.01872508956135E-01 8.03673064354509E-02 7.88703198521097E-02 -4.82365789692043E-02 -1.21593232200115E-01 8.85664640022624E-03 -1.63253515691879E-01 6.19769118829988E-02 -1.04888540157190E-01 7.83125395098810E-02 -4.65518395942746E-02 -2.41968529021793E-02 -1.12488326210114E-01 1.14256366169505E-01 9.11127016470870E-02 1.11891795366421E-01 8.74246154906540E-02 -7.00664238320078E-02 -2.19654575757236E-02 2.86144677971530E-02 -1.06333055513035E-02 -1.18833052472088E-01 -1.03527321263647E-02 -6.54825251651744E-02 1.31180438559681E-01 1.67504366321020E-02 1.02800180510836E-01 9.23487568991442E-02 6.20668124554498E-02 9.15444940812697E-02 5.29440253547507E-02 5.53748402873004E-02 -7.67882065911723E-02 -1.46505751644741E-01 -3.55786826446625E-02 6.27366573586505E-03 Reduced forces (fred) 1.26916310751591E-01 1.26146604250873E-01 5.52120880276811E-02 -1.03824106157633E-01 -1.54135987671321E-01 -3.57776466502860E-01 7.95875519111738E-02 3.47968600816587E-02 -1.04213960254519E-01 -3.01502275955030E-02 -7.68357368314562E-02 2.60694670190370E-01 1.10080139415959E-01 -4.08537412979551E-02 -2.89428486657839E-01 -1.40846808316864E-01 1.67931925863699E-01 -1.51643289524444E-02 1.83659593578929E-01 -3.08766668311750E-02 4.51732630696064E-01 -3.68541423995939E-02 1.32363947476319E-01 -1.33314893444930E-01 -5.49627516048561E-01 1.35355382354988E-01 -2.63725065867987E-01 1.26301587104167E-01 4.30691296769275E-02 -5.78011121708471E-03 2.48518133269277E-01 -4.84742038424745E-02 -1.67648441330817E-02 -1.12746984678988E-01 -2.96072822464748E-01 -5.28435996092914E-01 -6.10174736703063E-01 1.10358997404681E-01 -1.14802560657690E-01 1.14808950011562E-01 -3.55785111275937E-03 2.16897552353163E-01 2.50481424563206E-01 3.24910252121051E-02 -2.99455941518915E-02 -3.68161904657881E-02 4.86962119032536E-01 1.98509157367375E-01 -8.24939206175488E-01 6.77220951406919E-01 1.06367661920564E+00 1.71373080975731E+00 1.07859261638094E+00 -2.91550243139925E-01 -8.16337761363092E-01 1.13114509608113E-01 -1.64763464417760E+00 -2.67013810402699E-01 -5.47469371575705E-01 -1.39372421617823E+00 8.10823101125752E-02 1.16774609683211E+00 -1.26942519596337E+00 2.57795208895573E+00 -1.24851617570556E+00 8.49213911775241E-01 1.87833888166719E+00 1.17793928073026E+00 -1.14958660727474E+00 1.07751197564945E+00 1.49504265397541E+00 1.47794226848493E-01 -1.87594822324365E+00 -9.95129326534971E-01 1.08127145473447E+00 -4.81801214738054E-01 7.68083788521042E-01 1.25608161802244E+00 -1.88646154504635E+00 -9.17908811823990E-01 1.23144152308253E+00 -1.48478668520898E+00 1.33532097461239E+00 1.24079726528169E+00 -1.64339970859427E+00 -1.29647938712687E+00 -1.27233011133067E+00 7.78148890548171E-01 1.96153294360059E+00 -1.42874758483876E-01 2.63359352649837E+00 -9.99806915248842E-01 1.69205409875029E+00 -1.26333204049418E+00 7.50970800735845E-01 3.90341824460830E-01 1.81465327994973E+00 -1.84317516857130E+00 -1.46982330042086E+00 -1.80503008891677E+00 -1.41032736990086E+00 1.13030631804058E+00 3.54345121652275E-01 -4.61606458123751E-01 1.71535691262207E-01 1.91700593030536E+00 1.67009501718940E-01 1.05635920698490E+00 -2.11619304080432E+00 -2.70216793147564E-01 -1.65836483685399E+00 -1.48976325146213E+00 -1.00125718457157E+00 -1.47678894373111E+00 -8.54089064177951E-01 -8.93302789183181E-01 1.23874161565754E+00 2.36341984729192E+00 5.73952652089711E-01 -1.01206307253882E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.19051E-04 2.79168E-04 (free atoms) -9.70703766537211E-06 -1.69472810294185E-06 -8.60561860430670E-06 -4.74785983149721E-06 7.82240978947429E-06 6.22463354233925E-06 -7.44358983285761E-06 4.10664538043843E-07 -4.62738643919086E-06 -1.38183279573237E-06 -4.50442534086355E-07 -1.98734817451815E-05 -9.47745152478576E-06 7.57199931785327E-06 9.91736154206763E-06 -1.04765423959879E-06 -2.44730821167726E-07 -9.35385438228941E-06 -1.67413144840675E-05 1.70167595533001E-06 -3.09039429253419E-05 -4.40307467104477E-06 -5.51563799693405E-06 -5.45610008462604E-06 1.96447502862261E-05 1.10636275903772E-06 2.30574656281353E-05 -5.21717175517273E-06 -1.96578080413696E-06 -1.33769385287892E-06 -9.29157996245288E-06 6.25473211804809E-06 -6.82477361421306E-06 -7.10584329392036E-07 1.13872381583372E-05 4.09047435366706E-06 1.97311167633186E-05 -2.81320926711056E-06 4.99879325505425E-06 -8.09207291658301E-06 1.20484740893719E-06 -1.20796253991772E-06 -6.58375365384378E-06 1.23809822233155E-06 -3.60194456188153E-06 -1.36063307594644E-06 -2.87327823055587E-06 -2.06924031946107E-05 5.02761112333198E-04 4.32023128966276E-04 -3.07454306831992E-04 -4.04361796246992E-04 8.62295906366398E-05 -7.06164249329363E-04 -1.02163337781687E-06 2.29205708959909E-04 3.16407865738642E-04 5.64882786058711E-04 -4.86873036756307E-04 2.09977234325150E-04 6.32429432310113E-04 3.02329400237254E-04 1.44234205385128E-04 -4.08578043067629E-04 4.66268092466963E-04 4.87814426300769E-04 -3.86856991113068E-04 -3.11212310372265E-04 -5.04518396780253E-04 -2.03227572723200E-04 2.11249007691923E-04 -4.89314426703360E-05 2.60390304234460E-04 -2.35223443309894E-05 4.85848369607625E-04 6.29988192692169E-06 3.16345729104027E-04 -1.28609893131804E-04 3.75076876076044E-04 -3.86231505112428E-04 -1.63554746548812E-04 -7.19051365641845E-04 -3.22585969518492E-04 2.56222501921538E-04 4.96003253232714E-04 -4.02861075936948E-04 -1.19376188020497E-04 -1.50808358605611E-04 -1.31231707103144E-04 -5.11345598516918E-06 3.72434873840872E-04 4.23351220545701E-04 -2.04328209132982E-04 -5.88776414241787E-04 1.22534759842396E-04 -3.11738978165219E-05 -4.15232679785078E-04 -2.94414578053235E-04 -5.55768495295892E-04 -6.63808258130797E-04 2.54043630380795E-05 3.31139956480935E-04 6.73038435380743E-04 9.38266749722617E-05 5.88532933861701E-04 1.42668933469512E-04 -3.63235172628475E-05 -1.70526890650631E-04 2.05248558317694E-04 1.51626062883217E-04 3.46129588562646E-04 1.83752105714636E-04 -4.20658965793430E-04 3.89458162440354E-04 7.44339905094918E-05 9.07065058964608E-05 -4.66111609339833E-04 1.08804588514279E-04 -1.10164711794089E-04 5.27066165641650E-04 Kinetic energy of ions (ekin) [Ha]= 1.37043735727221E-01 Total energy (etotal) [Ha]= -1.23590279668029E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-3.08357E-03 Relative =-2.49500E-06 --- Iteration: (18/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9298601193 -1.236E+03 7.335E-06 1.988E+01 ETOT 2 -1235.9298676426 -7.523E-06 4.291E-06 4.169E-01 ETOT 3 -1235.9289912129 8.764E-04 6.319E-06 1.197E+00 ETOT 4 -1235.9300646777 -1.073E-03 5.569E-06 1.561E-02 ETOT 5 -1235.9301715413 -1.069E-04 5.547E-06 5.281E-03 ETOT 6 -1235.9301766078 -5.067E-06 4.544E-06 6.181E-04 ETOT 7 -1235.9301773371 -7.293E-07 5.193E-06 2.701E-04 ETOT 8 -1235.9301775182 -1.811E-07 3.825E-06 6.501E-05 ETOT 9 -1235.9301775608 -4.255E-08 5.021E-06 1.667E-05 ETOT 10 -1235.9301775802 -1.943E-08 2.680E-06 1.911E-06 ETOT 11 -1235.9301775820 -1.752E-09 3.957E-06 7.629E-07 ETOT 12 -1235.9301775825 -5.687E-10 2.222E-06 7.891E-08 At SCF step 12 vres2 = 7.89E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58639707E-02 sigma(3 2)= -2.29072121E-05 sigma(2 2)= 1.60198324E-02 sigma(3 1)= -7.95360475E-05 sigma(3 3)= 1.58038346E-02 sigma(2 1)= 1.24437897E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25222840 2 2.00000 5.26240491 3 2.00000 5.22955966 4 2.00000 5.25265610 5 2.00000 5.23894465 6 2.00000 5.23760605 7 2.00000 5.25587624 8 2.00000 5.24010537 9 2.00000 10.75401919 10 2.00000 10.75300754 11 2.00000 10.79006502 12 2.00000 10.75644546 13 2.00000 10.74397980 14 2.00000 10.76837698 15 2.00000 10.78706305 16 2.00000 10.75288730 17 2.00000 5.98009208 18 2.00000 5.99645769 19 2.00000 5.93990577 20 2.00000 5.95957521 21 2.00000 5.94061003 22 2.00000 5.94353558 23 2.00000 5.96709722 24 2.00000 5.96728364 25 2.00000 5.96161297 26 2.00000 5.97916888 27 2.00000 5.94955015 28 2.00000 5.95865550 29 2.00000 5.95891526 30 2.00000 5.99706299 31 2.00000 5.94390000 32 2.00000 5.96594243 33 2.00000 5.90972505 34 2.00000 5.95916192 35 2.00000 5.97682183 36 2.00000 5.93716110 37 2.00000 5.95497171 38 2.00000 5.95478937 39 2.00000 5.94566881 40 2.00000 5.94390970 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.62472521504012E-02 8.23979411403777E-02 2.81053834680072E-02 8.05241371466973E+00 -6.26979894330870E-02 -5.01913058300130E-02 1.04250388739353E-01 8.09412911336075E+00 1.31677101470265E-02 8.07864695672268E+00 8.00055256766203E+00 6.99576497424758E-02 1.00163388353754E-01 7.41703485763586E-02 8.08695189363735E+00 7.96446665386369E+00 6.95274990739121E-02 8.03512609645320E+00 -8.68551682970829E-02 8.05881400489197E+00 8.14270086664116E+00 8.04767143270734E+00 8.12142060547478E+00 8.00888999119331E+00 4.00310200469328E+00 4.08938093155512E+00 4.05495203105790E+00 1.21576163327365E+01 3.99526329928801E+00 4.08005448694537E+00 4.07880365046574E+00 1.21070578975135E+01 4.03926363470451E+00 1.21622851431155E+01 1.21059122270696E+01 3.99115539888594E+00 4.00679557825460E+00 4.07691906911385E+00 1.21639439530481E+01 1.21478595708472E+01 4.08147655196688E+00 1.21335665992514E+01 4.08386225348158E+00 1.20970516559038E+01 1.20749841466518E+01 1.21644282254919E+01 1.21518387774359E+01 1.21217234663932E+01 4.05084452051770E+00 4.59796949657006E+00 7.27942952868774E-02 7.17174443338251E-02 3.66756989025869E+00 3.45614869627679E+00 3.56508750876643E+00 2.51482953147733E-02 3.16549727419135E+00 1.21446070044793E+01 3.46273889143855E+00 -7.32060354746537E-02 8.13404180413920E+00 4.58827494825647E+00 3.44495763575360E+00 1.24842878245448E+01 1.86697621458778E-03 5.25021558578437E+00 4.08027585569895E+00 1.16306591291624E+01 -9.70486086109816E-02 1.27395407617630E-01 1.26483046292414E+01 4.68149527878103E+00 4.28405016146701E+00 7.94559037918027E+00 5.25313480851144E+00 1.20841905240049E+01 1.26633390248952E+01 8.09682482143223E-02 8.00723874353753E+00 1.15478196460732E+01 3.33102929286300E+00 1.16396159176429E+01 8.12359885783012E+00 3.63616581104348E+00 4.02081990975890E+00 3.42204898554785E+00 7.94548602414212E+00 1.51750437094259E-01 4.57269683721998E+00 1.14568235611659E+01 4.46621179798761E+00 4.74731509868641E-03 1.32990493636121E+01 1.19903435407453E+01 4.61348713512595E+00 8.07828792503601E+00 8.10488779643959E+00 3.45796798666326E+00 1.11591639261326E+01 1.16283578932962E+01 -9.83409305319448E-02 1.16971067857264E+01 4.11752728679889E+00 1.27536930523448E+01 8.13744156353649E+00 6.57023786972910E-02 1.14398620452022E+01 1.13907892888317E+01 3.60139736461013E+00 8.08096004933881E+00 1.12358000476095E+01 1.19984191909556E+01 1.15138561957089E+01 8.03424032870918E+00 8.05460506368557E+00 1.24615334035999E+01 1.25941676995123E+01 1.25401086330399E+01 8.20429719414340E+00 1.32817854931587E+01 Reduced coordinates (xred) 1.62703778988305E-03 5.10775616722624E-03 1.74222127099515E-03 4.99160115446216E-01 -3.88657820532125E-03 -3.11130288386247E-03 6.46236494079371E-03 5.01746006331152E-01 8.16251617223526E-04 5.00786284765836E-01 4.95945300976317E-01 4.33659642427258E-03 6.20901636028206E-03 4.59773691093560E-03 5.01301098511874E-01 4.93708375560433E-01 4.30993186567089E-03 4.98088475337980E-01 -5.38405469099164E-03 4.99556862275108E-01 5.04756914964759E-01 4.98866146694026E-01 5.03437775387866E-01 4.96462128531366E-01 2.48147813762402E-01 2.53496147891642E-01 2.51361938876081E-01 7.53637031980099E-01 2.47661901185914E-01 2.52918012026663E-01 2.52840474072988E-01 7.50502971155991E-01 2.50389432741597E-01 7.53926446311054E-01 7.50431952327190E-01 2.47407257036769E-01 2.48376774254325E-01 2.52723650983849E-01 7.54029274082553E-01 7.53032221228490E-01 2.53006164246042E-01 7.52146215913237E-01 2.53154051213316E-01 7.49882695435678E-01 7.48514755230900E-01 7.54059293589437E-01 7.53278887792156E-01 7.51412073359932E-01 2.51107318894037E-01 2.85022983921564E-01 4.51243690733717E-03 4.44568412176371E-03 2.27348553452172E-01 2.14242790219525E-01 2.20995785302209E-01 1.55891468538543E-03 1.96225633806105E-01 7.52830598278999E-01 2.14651309043112E-01 -4.53796022083631E-03 5.04220149369834E-01 2.84422029719895E-01 2.13549068900594E-01 7.73887032208849E-01 1.15731766378454E-04 3.25454989122493E-01 2.52931734427984E-01 7.20971544600574E-01 -6.01593464949523E-03 7.89709876156575E-03 7.84054250395655E-01 2.90200653694692E-01 2.65563475617194E-01 4.92538256415535E-01 3.25635948472706E-01 7.49085448260994E-01 7.84986215758604E-01 5.01913110257980E-03 4.96359769536946E-01 7.15836417742029E-01 2.06486778411685E-01 7.21526765895752E-01 5.03572802813889E-01 2.25401849723079E-01 2.49246126870919E-01 2.12128987309333E-01 4.92531787563494E-01 9.40683978531653E-03 2.83456360048794E-01 7.10195672264098E-01 2.76855471624533E-01 2.94280750677582E-04 8.24393188289859E-01 7.43267978784381E-01 2.85984904971261E-01 5.00764028793339E-01 5.02412925056142E-01 2.14355565994779E-01 6.91744084572296E-01 7.20828893564335E-01 -6.09604423925548E-03 7.25090560475432E-01 2.55240908957169E-01 7.90587160813201E-01 5.04430896650510E-01 4.07281693386953E-03 7.09144246869600E-01 7.06102281615065E-01 2.23246592634892E-01 5.00929670788738E-01 6.96494671986114E-01 7.43768579304192E-01 7.13731061459365E-01 4.98033567586710E-01 4.99295954719568E-01 7.72476511116884E-01 7.80698362701476E-01 7.77347301663454E-01 5.08575202379757E-01 8.23323020278881E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.62001E-01 6.45065E-02 (free atoms) 2.14250839944481E-03 -6.36654505700074E-03 9.04602922111219E-04 1.42686554665225E-02 1.23810616709576E-02 2.70581158573148E-02 2.63022363051396E-03 1.35985383360025E-03 1.01842286652158E-02 9.29927131472692E-03 9.45063643203240E-03 -1.39640264265462E-02 1.97968319525912E-03 5.58397804174742E-03 1.97714501458107E-02 1.60705309603275E-02 -8.11059092221769E-03 2.79943378504358E-03 -1.73692517660869E-03 4.76267014269420E-03 -2.14547296939969E-02 1.10091614433877E-02 -2.49611234047224E-03 1.40604695434960E-02 3.16479364393421E-02 -1.51983791511283E-03 1.45192933660971E-02 -2.35074207416344E-03 2.05668768475696E-03 4.61665159820894E-03 -9.71904594465868E-04 6.69866131708690E-03 6.08105801987636E-03 1.14477735049388E-02 1.50077425421171E-02 3.39221005264210E-02 4.33598859829306E-02 -3.57863197205145E-03 7.30853117092892E-03 -1.50831770039651E-03 5.12266092347637E-03 -3.21760411349387E-03 -6.51267136801109E-03 1.84761803995960E-03 8.65639923994456E-03 1.05283306811959E-02 -2.44837800961256E-02 -6.81950054798718E-03 -2.24898495252529E-02 -4.95355987692130E-02 -6.57503698540954E-02 -1.07044751060976E-01 -6.84560636793633E-02 8.37400575449989E-02 1.26721784239779E-01 -4.27197026127904E-02 9.11000072382931E-02 -6.75383307227493E-02 6.00939201419533E-02 9.73254219270773E-02 -9.93530866186813E-02 -8.51067373848211E-02 9.99678133114772E-02 -1.01212519146172E-01 3.10833397207544E-03 -7.57408865424060E-02 -6.80038021025480E-02 -2.55849248081325E-02 9.19313518185525E-02 -8.87782140256633E-02 -9.41699704864154E-02 -8.42916535199521E-03 1.15942342510123E-01 7.52005683019785E-02 -8.60777214064147E-02 3.28574679799455E-02 -5.15883153064110E-02 -7.89803686059860E-02 1.07022218029733E-01 8.94136460067960E-02 -8.35614713415396E-02 1.30440755280432E-01 -7.08332785208557E-02 -7.58400039347903E-02 2.57014838147222E-02 7.40209989985829E-02 8.38776369566179E-02 -6.55780294585098E-02 -9.67619703741135E-02 1.07350260493266E-02 -1.62001447244741E-01 -8.53154042285923E-03 -8.80206498561687E-02 1.20777920704029E-01 -5.67082461500745E-02 -1.26255096632129E-02 -6.68500769100539E-02 1.23766587860974E-01 7.15667204174179E-02 1.11561822642861E-01 9.74616825664203E-02 -7.77168587949898E-02 -1.01222141874691E-01 4.70122362129904E-02 -8.38117237128877E-02 -1.09223012013687E-01 -1.18922057829835E-02 -7.04994412824918E-02 1.52104400940101E-01 -1.22421112263752E-02 8.23077885028427E-02 1.08775236491309E-01 5.82338190764552E-02 6.06131187890489E-02 3.23623941980514E-02 7.56838298507383E-02 -7.43193536348376E-03 -1.46275966232303E-01 -4.75810297900041E-02 -6.31053109036359E-02 Reduced forces (fred) -3.45627855383878E-02 1.02704629527996E-01 -1.45929868010930E-02 -2.30180884676278E-01 -1.99730362495545E-01 -4.36499504828808E-01 -4.24305712327713E-02 -2.19370605158231E-02 -1.64291216464295E-01 -1.50015150557858E-01 -1.52456961329185E-01 2.25266631747237E-01 -3.19361015011291E-02 -9.00803168650329E-02 -3.18951557599336E-01 -2.59248605612820E-01 1.30839447213764E-01 -4.51602568122725E-02 2.80199472687756E-02 -7.68310391570359E-02 3.46106097595626E-01 -1.77598970451597E-01 4.02670979146784E-02 -2.26822444909348E-01 -5.10542147778257E-01 2.45179117742396E-02 -2.34224156559382E-01 3.79219956320497E-02 -3.31783321764893E-02 -7.44754788992654E-02 1.56786923547195E-02 -1.08062304239631E-01 -9.80991739598050E-02 -1.84674627481399E-01 -2.42103782198914E-01 -5.47228793040035E-01 -6.99478443391550E-01 5.77302237894999E-02 -1.17900679188420E-01 2.43320685305448E-02 -8.26383835554034E-02 5.19061493298886E-02 1.05061928267304E-01 -2.98056362759314E-02 -1.39644386244832E-01 -1.69842244495142E-01 3.94970512531350E-01 1.10011673690557E-01 3.62804573430543E-01 7.99104580976015E-01 1.06068005750907E+00 1.72683793206568E+00 1.10432810828894E+00 -1.35088835621370E+00 -2.04426636220249E+00 6.89151053061071E-01 -1.46961851516597E+00 1.08952330875155E+00 -9.69430633068021E-01 -1.57004644013081E+00 1.60275657554864E+00 1.37293553335226E+00 -1.61267330066081E+00 1.63275280225533E+00 -5.01434115667259E-02 1.22184632682462E+00 1.09703225829798E+00 4.12734096813066E-01 -1.48302970386584E+00 1.43216352040684E+00 1.51914293307867E+00 1.35978666129904E-01 -1.87037321302175E+00 -1.21312995331065E+00 1.38859937509414E+00 -5.30054220286643E-01 8.32218850896572E-01 1.27410540961187E+00 -1.72647443088801E+00 -1.44241426168459E+00 1.34800741691289E+00 -2.10426052536884E+00 1.14267716062706E+00 1.22344528119838E+00 -4.14614418004980E-01 -1.19410122937590E+00 -1.35310777701015E+00 1.05789987511456E+00 1.56095688174616E+00 -1.73176638741779E-01 2.61339525178962E+00 1.37630173129674E-01 1.41994255178492E+00 -1.94838039941756E+00 9.14813193008265E-01 2.03673779255917E-01 1.07842044963075E+00 -1.99659335485703E+00 -1.15450899054302E+00 -1.79970699357633E+00 -1.57224458659136E+00 1.25372256367558E+00 1.63290803539336E+00 -7.58397884615375E-01 1.35204446948343E+00 1.76197747512405E+00 1.91844175809134E-01 1.13729172322234E+00 -2.45373683972485E+00 1.97488824297696E-01 -1.32778309896003E+00 -1.75475399382833E+00 -9.39423621556096E-01 -9.77806306879166E-01 -5.22067726999746E-01 -1.22092589253454E+00 1.19891426409255E-01 2.35971296617443E+00 7.67573620133160E-01 1.01801016400255E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.18716E-04 2.83483E-04 (free atoms) -1.07696490385115E-05 -3.69934088759911E-06 -7.82618486791458E-06 -2.55549957576677E-06 8.65670242219766E-06 1.05148792910484E-05 -8.06537849582009E-06 -4.07332238360310E-07 -2.03391297024177E-06 -1.52137432798925E-06 1.09077160741208E-06 -1.97216794085631E-05 -1.02104494020055E-05 6.07054048057719E-06 1.21923170682350E-05 1.10183080417178E-06 -3.28530431248744E-06 -6.48226588780047E-06 -1.65672318868752E-05 1.86513212859883E-06 -3.18106747337999E-05 -3.43744808992886E-06 -6.86594997114203E-06 -1.98714805790141E-06 2.12780787981381E-05 -1.19252006874497E-06 2.03966048734170E-05 -5.89159594239948E-06 -2.03787277956905E-06 -1.35853094778004E-06 -1.11268782192664E-05 4.92841029918640E-06 -5.06216885796018E-06 4.48569976379155E-07 1.25521126848261E-05 9.50816855679504E-06 2.16830479817770E-05 -3.49204041082881E-06 4.90202220624730E-06 -7.58058072891822E-06 7.52450548857302E-07 -4.43731097120905E-06 -8.70525330307230E-06 4.54107057650345E-07 -2.56719217853656E-06 -1.36734176511399E-06 -8.19428344362129E-06 -1.76096441295845E-05 5.52767488399260E-04 2.59892897092513E-04 -3.94544594161216E-04 -5.57302415598291E-04 -1.55425299540887E-04 -5.83284419535281E-04 2.43111526344609E-04 1.92041581934839E-04 4.82943430338360E-04 5.32914260746644E-04 -3.27437572302104E-04 3.82699704657613E-04 5.56570000616780E-04 6.27641018859009E-05 3.04535199509731E-04 -7.18716290977339E-04 5.62540223547995E-04 2.80841207553064E-04 -6.08535033572643E-04 -4.43510171329907E-04 -2.68874794594570E-04 -3.11306105080306E-04 -5.72642803130571E-05 -5.86888463048228E-05 4.61591949965245E-04 1.80945289494088E-04 2.48537954413560E-04 7.46049198398536E-05 1.35280376729631E-04 -3.20690873143339E-04 5.63018069955765E-04 -1.89290730715975E-04 -2.97685116072878E-04 -4.18691771473460E-04 -4.50558070291696E-04 -1.78596703566029E-06 6.43760513758369E-04 -9.02632415650059E-05 1.55269279717663E-04 -2.24601527488119E-04 -4.40858739671205E-04 1.87432550651799E-05 -9.50227818711623E-05 5.01955418124341E-04 -4.45283071005124E-04 -3.30259279565418E-04 -5.29522380630802E-05 -9.29523294254660E-05 -5.79478962445265E-04 5.53248043249187E-05 -2.21880751805920E-04 -3.01504708703478E-04 2.78282171727317E-04 9.30054065135161E-05 5.43696285711049E-04 1.41594554460919E-04 4.99720200485604E-04 -1.92038965458943E-04 -5.02846123063389E-05 -2.84346891562172E-04 4.92913566904613E-04 1.82068904716579E-04 5.15605231712968E-04 3.51592651176839E-04 -1.83099772182443E-04 5.15965786029563E-04 1.96727753390667E-04 1.74714816097030E-04 -5.69672425825251E-04 -3.41364503132033E-04 -1.67685419803838E-04 4.76040425772353E-04 Kinetic energy of ions (ekin) [Ha]= 1.41326625550473E-01 Total energy (etotal) [Ha]= -1.23593017758255E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.73809E-02 Relative =-2.21543E-05 --- Iteration: (19/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9914608352 -1.236E+03 1.815E-05 2.594E+01 ETOT 2 -1235.9914594872 1.348E-06 1.023E-05 8.003E-01 ETOT 3 -1235.9905578314 9.017E-04 4.936E-06 1.797E+00 ETOT 4 -1235.9917253170 -1.167E-03 6.097E-06 3.247E-02 ETOT 5 -1235.9918645897 -1.393E-04 3.025E-06 1.016E-02 ETOT 6 -1235.9918709668 -6.377E-06 2.700E-06 1.342E-03 ETOT 7 -1235.9918718143 -8.476E-07 1.678E-06 8.734E-04 ETOT 8 -1235.9918722339 -4.196E-07 1.428E-06 1.353E-04 ETOT 9 -1235.9918723220 -8.810E-08 8.959E-07 6.319E-05 ETOT 10 -1235.9918723623 -4.027E-08 8.884E-07 5.248E-06 ETOT 11 -1235.9918723665 -4.229E-09 4.330E-07 2.259E-06 ETOT 12 -1235.9918723683 -1.838E-09 3.552E-07 1.206E-07 ETOT 13 -1235.9918723686 -2.533E-10 2.150E-07 5.935E-08 At SCF step 13 vres2 = 5.93E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58391166E-02 sigma(3 2)= -2.90548737E-05 sigma(2 2)= 1.60042861E-02 sigma(3 1)= -7.80224186E-05 sigma(3 3)= 1.57951834E-02 sigma(2 1)= 1.22012009E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25235555 2 2.00000 5.25599491 3 2.00000 5.23240900 4 2.00000 5.25622319 5 2.00000 5.23378875 6 2.00000 5.23633356 7 2.00000 5.24932161 8 2.00000 5.24075444 9 2.00000 10.74691843 10 2.00000 10.75352075 11 2.00000 10.78007538 12 2.00000 10.76142553 13 2.00000 10.74361179 14 2.00000 10.76897145 15 2.00000 10.78424024 16 2.00000 10.75215187 17 2.00000 5.98205733 18 2.00000 5.96018668 19 2.00000 5.93759373 20 2.00000 5.96620492 21 2.00000 5.93962741 22 2.00000 5.93316163 23 2.00000 5.96041603 24 2.00000 5.95048469 25 2.00000 5.94479161 26 2.00000 5.96547845 27 2.00000 5.94740302 28 2.00000 5.94338754 29 2.00000 5.96789401 30 2.00000 5.98697623 31 2.00000 5.93800922 32 2.00000 5.95965978 33 2.00000 5.90511381 34 2.00000 5.95724643 35 2.00000 5.98798911 36 2.00000 5.92708349 37 2.00000 5.95838176 38 2.00000 5.94887889 39 2.00000 5.95324135 40 2.00000 5.93345697 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.52125516206137E-02 8.19403151992457E-02 2.73993095474595E-02 8.05233402887046E+00 -6.18017600033057E-02 -4.88915292389001E-02 1.03494644110895E-01 8.09405283884849E+00 1.31310083417558E-02 8.07856031809925E+00 8.00073658176908E+00 6.80278605667638E-02 9.91950994526892E-02 7.47155868655369E-02 8.08830373167898E+00 7.96473082343087E+00 6.90518749170574E-02 8.03461666675921E+00 -8.84325386457031E-02 8.05900421399292E+00 8.13954947924849E+00 8.04743696383017E+00 8.12069725159309E+00 8.00889313087511E+00 4.00528302593604E+00 4.08917363249256E+00 4.05682861158082E+00 1.21570334974097E+01 3.99506220230665E+00 4.07994849030306E+00 4.07769478294683E+00 1.21074989265764E+01 4.03886478574973E+00 1.21624134271647E+01 1.21071759204633E+01 3.99236011139717E+00 4.00905886031265E+00 4.07654473183895E+00 1.21644367975404E+01 1.21471484597514E+01 4.08154075985297E+00 1.21330285557168E+01 4.08294911386209E+00 1.20970622235183E+01 1.20747993240374E+01 1.21643467622798E+01 1.21507748701049E+01 1.21201270409433E+01 4.10465340325153E+00 4.61194979691554E+00 2.93410328409682E-02 8.09364351513131E-03 3.64344266425822E+00 3.41171834015219E+00 3.59357277414053E+00 3.95946428024804E-02 3.22235954005473E+00 1.21908689534389E+01 3.44187583720196E+00 -2.72104586049745E-02 8.17853203591220E+00 4.58097935499933E+00 3.48326305119618E+00 1.23983269938202E+01 6.09736359402187E-02 5.26407504346055E+00 4.01072805537895E+00 1.15820016284041E+01 -1.06740858151844E-01 9.05777728735710E-02 1.26277503100333E+01 4.67514239568728E+00 4.34159894990333E+00 7.97091010922159E+00 5.26189591844831E+00 1.20953898912437E+01 1.26661996974728E+01 4.14881985988887E-02 8.07316393138207E+00 1.15421501833791E+01 3.29368571523191E+00 1.16212781317978E+01 8.07269453032457E+00 3.62283404654854E+00 4.09074129383278E+00 3.42847189906243E+00 7.97165942947705E+00 1.25179294349744E-01 4.51592795883098E+00 1.14598692114059E+01 4.43048110062216E+00 5.62741530809969E-02 1.32447837832898E+01 1.19768581965674E+01 4.60119160249939E+00 8.06656548534420E+00 8.03838442133806E+00 3.48206395199875E+00 1.11567041981361E+01 1.16229723540109E+01 -6.06773343370379E-02 1.16926732756777E+01 4.15806448217579E+00 1.27701364322624E+01 8.17633814049859E+00 2.96816913756793E-02 1.14339897730690E+01 1.13563932114770E+01 3.66405152053797E+00 8.09866752591074E+00 1.12954377811481E+01 1.20429006491812E+01 1.15095769632782E+01 8.09197779345192E+00 8.07971195523865E+00 1.24852633118524E+01 1.25345837512563E+01 1.24871760639361E+01 8.18453388054981E+00 1.33216510233919E+01 Reduced coordinates (xred) 1.56289786188108E-03 5.07938844722317E-03 1.69845253876371E-03 4.99155175812689E-01 -3.83102194585822E-03 -3.03073118744153E-03 6.41551717696093E-03 5.01741278159489E-01 8.13976513384461E-04 5.00780914134519E-01 4.95956707804899E-01 4.21697095272230E-03 6.14899321482935E-03 4.63153562235502E-03 5.01384897439356E-01 4.93724751136294E-01 4.28044845641535E-03 4.98056896361306E-01 -5.48183411381045E-03 4.99568653124431E-01 5.04561563986719E-01 4.98851612230703E-01 5.03392935490180E-01 4.96462323156727E-01 2.48283012828658E-01 2.53483297654724E-01 2.51478266002786E-01 7.53600902670392E-01 2.47649435409069E-01 2.52911441413417E-01 2.52771736616324E-01 7.50530310054080E-01 2.50364708541206E-01 7.53934398495712E-01 7.50510287266578E-01 2.47481935817255E-01 2.48517072576470E-01 2.52700446235065E-01 7.54059824961131E-01 7.52988140247401E-01 2.53010144421051E-01 7.52112863196600E-01 2.53097446710115E-01 7.49883350510276E-01 7.48503298283851E-01 7.54054243776074E-01 7.53212937367226E-01 7.51313112732709E-01 2.54442871322065E-01 2.85889607095894E-01 1.81881779292181E-03 5.01715904640271E-04 2.25852933710994E-01 2.11488602161345E-01 2.22761555027471E-01 2.45442760055062E-03 1.99750462037569E-01 7.55698324727448E-01 2.13358031656939E-01 -1.68674588016503E-03 5.06978049052458E-01 2.83969784057722E-01 2.15923578739761E-01 7.68558416503203E-01 3.77968746186600E-03 3.26314121394977E-01 2.48620544110785E-01 7.17955320576766E-01 -6.61674635281555E-03 5.61481478305871E-03 7.82780111148417E-01 2.89806845580646E-01 2.69130860614729E-01 4.94107798147782E-01 3.26179039873929E-01 7.49779684503931E-01 7.85163545650568E-01 2.57180700546336E-03 5.00446398160528E-01 7.15484974093805E-01 2.04171891822146E-01 7.20390027071366E-01 5.00417300514238E-01 2.24575428560407E-01 2.53580475226977E-01 2.12527136530802E-01 4.94154247671922E-01 7.75972437994095E-03 2.79937320802365E-01 7.10384468714362E-01 2.74640565677833E-01 3.48837177818802E-03 8.21029325689370E-01 7.42432037389021E-01 2.85222718662556E-01 5.00037367874363E-01 4.98290455251497E-01 2.15849247922316E-01 6.91591608786251E-01 7.20495050010506E-01 -3.76132005704914E-03 7.24815732148652E-01 2.57753764337083E-01 7.91606467533997E-01 5.06842051930757E-01 1.83993483428838E-03 7.08780231291191E-01 7.03970107269380E-01 2.27130453650273E-01 5.02027337446600E-01 7.00191548352986E-01 7.46525935124428E-01 7.13465796629490E-01 5.01612648417351E-01 5.00852302832097E-01 7.73947501575466E-01 7.77004820424079E-01 7.74066070936749E-01 5.07350096685423E-01 8.25794239888137E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42058E-01 5.57601E-02 (free atoms) 5.69618212843868E-03 -9.66256676757021E-03 2.87012687458887E-03 1.45199613722681E-02 1.13032778070784E-02 2.57771844030252E-02 2.89369873202499E-03 3.02527454856265E-05 1.03778802440968E-02 1.03715053537396E-02 8.75752859367372E-03 -1.31043399306009E-02 3.72967381566658E-03 3.93334581669584E-03 1.87989727793051E-02 1.72543806569171E-02 -8.33007635148047E-03 6.16719714726665E-03 3.56777723933522E-03 2.48452191635365E-03 -1.73304168603344E-02 1.52205841814130E-02 -1.89836430565331E-03 1.76076567978606E-02 2.37390105217565E-02 5.53423416188385E-04 1.44589930331560E-02 -3.09917850422571E-03 2.34171202535204E-03 7.57759587202311E-03 6.74801754538164E-03 4.78274202600409E-03 8.12914232194971E-03 8.86477220026717E-03 7.84052741725213E-03 3.11276263125187E-02 4.16229557221883E-02 -5.08141163323029E-03 4.19119857423538E-03 -1.72359890438291E-03 4.83171262673023E-03 6.29703354457061E-03 -2.00136363240408E-03 2.27552481987341E-03 1.61874778519061E-02 1.21251042796883E-02 -2.06607403043907E-02 -1.26618925678854E-03 -8.67978628246127E-02 -4.24178464574571E-02 -2.70642717367449E-02 -4.75359756849796E-03 -6.86784586345943E-02 4.64695234211715E-02 1.42057665159583E-01 -6.24595106542795E-02 2.01380160933384E-02 -1.11809047504874E-01 4.14104557112242E-02 6.13691705613865E-02 -9.13955606523538E-02 -8.84845999932781E-02 9.03123848453759E-02 5.12965571869195E-02 -7.61245768775139E-02 -7.36308596056700E-02 3.41073264303209E-02 3.54878764082397E-02 9.69484576322210E-02 -1.06974704696642E-01 -6.98805090799679E-02 -8.13311384099447E-03 3.07797738901974E-02 8.63751207705097E-02 -8.48558524408234E-02 1.82462607970166E-02 -6.04972380954112E-02 -5.20409770540792E-02 -6.61432809569771E-03 9.24565025225665E-02 -6.83484863157678E-02 9.32900548534989E-02 -4.19233990201933E-03 -6.73255793704723E-02 -8.30501208305492E-02 8.33384742272390E-02 9.51760907058336E-02 -8.75083516846402E-02 -1.67195531066007E-02 1.06544801442258E-02 -1.19809146591430E-01 -7.50353303102510E-02 -1.65869972553513E-02 1.18720807771525E-01 -6.08119014186300E-02 6.50087883321627E-03 5.93505513360862E-02 1.08955695820039E-01 6.96251093346191E-02 9.78815504769654E-02 8.72382711597202E-02 -7.20779725971333E-02 -9.75266130277726E-02 8.53655256049618E-02 -8.45725565402862E-02 -5.47650395990487E-02 -1.94179326434039E-02 -5.58920222737264E-02 7.58184953308137E-02 -4.01055463637112E-02 5.21388581600095E-03 8.11638740430157E-02 4.77344168976451E-02 -2.35338012749021E-02 -1.31624720794479E-02 7.96246025409770E-02 7.06394676923211E-02 -9.80755548284472E-02 -6.66630079743670E-02 -7.68521144825377E-02 Reduced forces (fred) -9.18903848142860E-02 1.55875805679186E-01 -4.63006724548123E-02 -2.34234932785059E-01 -1.82343633671683E-01 -4.15835614243615E-01 -4.66809318990774E-02 -4.88035031479035E-04 -1.67415189276615E-01 -1.67312350021327E-01 -1.41275797428789E-01 2.11398233379555E-01 -6.01668195337897E-02 -6.34524410480730E-02 -3.03263625328834E-01 -2.78346380531001E-01 1.34380169771667E-01 -9.94887639316465E-02 -5.75551160517450E-02 -4.00801220581482E-02 2.79572990887603E-01 -2.45537327633103E-01 3.06242712453440E-02 -2.84045404860812E-01 -3.82955945362741E-01 -8.92778523089933E-03 -2.33251396090449E-01 4.99957162429290E-02 -3.77763235588152E-02 -1.22241210857878E-01 -1.08858515229504E-01 -7.71548372800076E-02 -1.31138717009178E-01 -1.43005843283458E-01 -1.26482802914825E-01 -5.02148543659128E-01 -6.71458414105910E-01 8.19729530848597E-02 -6.76121024812000E-02 2.78049688401800E-02 -7.79448273547360E-02 -1.01583274999261E-01 3.22858486944723E-02 -3.67085965016256E-02 -2.61135184136414E-01 -1.95601276969580E-01 3.33297520042406E-01 2.04260705557716E-02 1.40021664268615E+00 6.84281532100066E-01 4.36598811016171E-01 7.66846810674680E-02 1.10791576710254E+00 -7.49642882377140E-01 -2.29166364821118E+00 1.00759216259592E+00 -3.24864972096734E-01 1.80369520659231E+00 -6.68030379794465E-01 -9.90002877623062E-01 1.47438636077533E+00 1.42742696075787E+00 -1.45691264952797E+00 -8.27512230695839E-01 1.22803599066394E+00 1.18780752981756E+00 -5.50216843492629E-01 -5.72487772663407E-01 -1.56396528027065E+00 1.72570794934597E+00 1.12730715514122E+00 1.31202785257891E-01 -4.96537014353192E-01 -1.39339699943164E+00 1.36888827616697E+00 -2.94347316896492E-01 9.75936928181151E-01 8.39521156413852E-01 1.06701847008569E-01 -1.49150139581481E+00 1.10259267829123E+00 -1.50494819978370E+00 6.76305142957981E-02 1.08609121982081E+00 1.33975834864745E+00 -1.34441004411414E+00 -1.53537358934056E+00 1.41167819593043E+00 2.69718582419966E-01 -1.71877278214317E-01 1.93275220776260E+00 1.21046434636491E+00 2.67580201324341E-01 -1.91519520717616E+00 9.81013053418291E-01 -1.04871691976434E-01 -9.57438662992306E-01 -1.75766515024617E+00 -1.12318706551761E+00 -1.57901786437658E+00 -1.40732127706685E+00 1.16275647253568E+00 1.57329203994613E+00 -1.37711028559823E+00 1.36431816785061E+00 8.83465530008531E-01 3.13248639644420E-01 9.01645930374968E-01 -1.22309830600488E+00 6.46979679626002E-01 -8.41100167106836E-02 -1.30932955629971E+00 -7.70048049501616E-01 3.79645525113579E-01 2.12336016864560E-01 -1.28449814335211E+00 -1.13955061881122E+00 1.58214752809016E+00 1.07540266752697E+00 1.23977257298963E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.64525E-04 3.11091E-04 (free atoms) -8.30033507565802E-06 -4.89353956343147E-06 -5.75727171561880E-06 1.71803777522721E-06 9.56906038461621E-06 1.53990783184879E-05 -5.88449997072738E-06 -4.10984409414632E-07 1.39506203944828E-06 8.29276777807640E-07 3.11941315904464E-06 -1.84825222797941E-05 -7.77181330893255E-06 5.49588693537556E-06 1.46168432915928E-05 4.89660308878983E-06 -5.33564824768173E-06 -3.79504103302150E-06 -1.34898325429570E-05 2.38770982887687E-06 -2.99569159720503E-05 -1.21985294081104E-07 -6.47026456303776E-06 2.37633002598907E-06 2.17268659325272E-05 -1.90161713665819E-06 1.72980151740685E-05 -5.13538567766552E-06 -1.45690070539018E-06 -3.79929668915043E-07 -9.38581222744283E-06 4.42628365438262E-06 -2.66969561610361E-06 2.33082036253144E-06 1.22229884547713E-05 1.38068354301601E-05 2.37015762670715E-05 -3.52552385380235E-06 4.92686133580224E-06 -6.11627937304991E-06 1.09992746082831E-06 -4.85577465104560E-06 -8.35650378076390E-06 2.91358033954269E-07 -5.95856168777494E-07 4.74659171825291E-07 -1.15919398468773E-05 -1.41079778397946E-05 4.18011830551194E-04 4.59241754275413E-05 -4.57944828615213E-04 -6.85973948578735E-04 -3.00105053231833E-04 -2.51662246177778E-04 4.20161371588478E-04 5.96021683986389E-05 6.06518714053094E-04 2.90232114631431E-04 -8.83724812330464E-05 5.24516626841590E-04 2.29764838483096E-04 -1.83144056024609E-04 4.63955696562443E-04 -8.64524555812755E-04 4.99067079769219E-04 7.31885300678383E-06 -6.79538167854083E-04 -4.43872843629946E-04 5.07794202689496E-05 -4.35453265307915E-04 -3.07095936612105E-04 -6.52537642992261E-05 6.47902386259234E-04 3.19759660235750E-04 -5.01736312099069E-05 1.40854258489055E-04 -5.00703242416301E-05 -4.43676514789844E-04 7.05199759196282E-04 8.08304270195227E-05 -4.32370446348977E-04 3.36786723113338E-05 -5.27587701952795E-04 -2.20361022363781E-04 6.21977434708248E-04 1.59937823120371E-04 3.39351385397580E-04 -3.16427058752436E-04 -6.13859894346025E-04 4.08866407544287E-05 -5.31403757627191E-04 4.18940140627147E-04 -5.80371857009695E-04 6.04218761546281E-05 -1.84243357132502E-04 -1.16206592200758E-04 -6.52407111738208E-04 3.79191936637290E-04 8.20864698021926E-05 1.14980086895859E-04 4.54989621874397E-04 -1.48592462878005E-04 1.94004260295888E-04 2.05042882103837E-04 2.05252457587502E-04 -4.58114470175523E-04 -6.62000622380934E-05 -3.88966810226505E-04 7.42502476216342E-04 1.30614631237344E-04 6.17130667752774E-04 5.28272299817313E-04 4.77333746185109E-05 5.70105939466524E-04 2.56522973956121E-04 3.07149228777452E-04 -5.09263695402245E-04 -6.52790217015502E-04 -2.33640265681826E-04 2.43066131716508E-04 Kinetic energy of ions (ekin) [Ha]= 1.70021266019303E-01 Total energy (etotal) [Ha]= -1.23599187236859E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-6.16948E-02 Relative =-4.99164E-05 --- Iteration: (20/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0091746641 -1.236E+03 5.518E-06 2.561E+01 ETOT 2 -1236.0090994854 7.518E-05 1.915E-06 6.805E-01 ETOT 3 -1236.0079393250 1.160E-03 3.251E-06 1.623E+00 ETOT 4 -1236.0093779187 -1.439E-03 1.587E-06 2.782E-02 ETOT 5 -1236.0095333894 -1.555E-04 9.490E-07 1.111E-02 ETOT 6 -1236.0095400928 -6.703E-06 1.099E-06 9.634E-04 ETOT 7 -1236.0095411349 -1.042E-06 5.552E-07 4.591E-04 ETOT 8 -1236.0095414867 -3.517E-07 8.814E-07 1.231E-04 ETOT 9 -1236.0095415783 -9.164E-08 2.864E-07 2.094E-05 ETOT 10 -1236.0095415985 -2.018E-08 5.065E-07 2.923E-06 ETOT 11 -1236.0095416018 -3.266E-09 1.907E-07 1.105E-06 ETOT 12 -1236.0095416025 -7.105E-10 2.613E-07 1.672E-07 ETOT 13 -1236.0095416026 -1.696E-10 1.296E-07 4.872E-08 At SCF step 13 vres2 = 4.87E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58688934E-02 sigma(3 2)= -3.85185386E-05 sigma(2 2)= 1.59785968E-02 sigma(3 1)= -7.18176325E-05 sigma(3 3)= 1.57957437E-02 sigma(2 1)= 1.11644849E-05 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25532393 2 2.00000 5.24965783 3 2.00000 5.23130960 4 2.00000 5.25258589 5 2.00000 5.22997752 6 2.00000 5.23436778 7 2.00000 5.25117791 8 2.00000 5.24140185 9 2.00000 10.74407347 10 2.00000 10.75508368 11 2.00000 10.77479782 12 2.00000 10.76163135 13 2.00000 10.73609179 14 2.00000 10.76988863 15 2.00000 10.78621153 16 2.00000 10.75233686 17 2.00000 5.98505404 18 2.00000 5.97274256 19 2.00000 5.95552450 20 2.00000 5.96838332 21 2.00000 5.93622015 22 2.00000 5.94080982 23 2.00000 5.96801453 24 2.00000 5.93566582 25 2.00000 5.95198710 26 2.00000 5.97751733 27 2.00000 5.94214890 28 2.00000 5.94007489 29 2.00000 5.96630647 30 2.00000 5.98530780 31 2.00000 5.94603522 32 2.00000 5.96691710 33 2.00000 5.92929777 34 2.00000 5.94442454 35 2.00000 5.98756670 36 2.00000 5.93849280 37 2.00000 5.96440164 38 2.00000 5.94594713 39 2.00000 5.95809912 40 2.00000 5.92437268 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.45871851352696E-02 8.14192332276914E-02 2.69539291248835E-02 8.05275732222478E+00 -6.07841773561637E-02 -4.71114901663154E-02 1.03073488745208E-01 8.09404691647887E+00 1.34467225549162E-02 8.07881281207825E+00 8.00117645029384E+00 6.62611452865170E-02 9.86090256919680E-02 7.52695259634338E-02 8.08987526229567E+00 7.96544597448145E+00 6.84603694243757E-02 8.03436708824660E+00 -8.95531348056743E-02 8.05929154685774E+00 8.13670948344675E+00 8.04764703564853E+00 8.12012655256217E+00 8.00936525719851E+00 4.00744737787978E+00 4.08900060812778E+00 4.05841163409271E+00 1.21565892556009E+01 3.99497191914694E+00 4.07997850101159E+00 4.07692648802025E+00 1.21079431542444E+01 4.03872969558129E+00 1.21627513071880E+01 1.21083568247606E+01 3.99391676597198E+00 4.01153589350801E+00 4.07621396434309E+00 1.21649293253153E+01 1.21466363149726E+01 4.08169653745905E+00 1.21325954443212E+01 4.08219095272542E+00 1.20971099275105E+01 1.20748649754181E+01 1.21645231573263E+01 1.21495203894665E+01 1.21189018708252E+01 4.13444688662794E+00 4.60715433165557E+00 -1.87946704361652E-02 -6.54773453819218E-02 3.60754887961233E+00 3.40581624704123E+00 3.64911978308412E+00 3.70687289945011E-02 3.28680101700197E+00 1.22026534274056E+01 3.44506439519194E+00 3.16972898936643E-02 8.17999477183582E+00 4.55164613705155E+00 3.53774877506609E+00 1.23113829133823E+01 1.01680392168432E-01 5.25167935638573E+00 3.94436822212814E+00 1.15418845604364E+01 -8.68927245571917E-02 4.03047545560468E-02 1.25868854419190E+01 4.66844452592118E+00 4.41363063871886E+00 8.00954231122742E+00 5.24310008226946E+00 1.21123613757027E+01 1.26533249600469E+01 -7.76705474364646E-03 8.14827869537679E+00 1.15639857314771E+01 3.24455520359320E+00 1.16463516521052E+01 8.01808131743957E+00 3.59209360657073E+00 4.14521539670055E+00 3.45403655017193E+00 8.01335630122164E+00 8.84650253437720E-02 4.44992485835077E+00 1.14650008893168E+01 4.35993104646217E+00 8.85353432241158E-02 1.31829749922102E+01 1.20024279159762E+01 4.57663846369945E+00 8.05504660659585E+00 7.97440637409195E+00 3.53380637399071E+00 1.11755812200931E+01 1.16513539106754E+01 -7.34300615706544E-03 1.16673882931508E+01 4.15632813885806E+00 1.27947016287655E+01 8.17849205505399E+00 -2.59205153378135E-02 1.14266220327546E+01 1.13129959267864E+01 3.74989785985340E+00 8.10708297558628E+00 1.13592261811601E+01 1.21040736509191E+01 1.15234028706326E+01 8.14826151660248E+00 8.10590965847680E+00 1.25229632493554E+01 1.24923149604319E+01 1.24095505896368E+01 8.15756914100704E+00 1.33303987195020E+01 Reduced coordinates (xred) 1.52413209324554E-03 5.04708715890211E-03 1.67084390475307E-03 4.99181415294054E-01 -3.76794313624637E-03 -2.92038855721235E-03 6.38941022711872E-03 5.01740911038423E-01 8.33547284171115E-04 5.00796565953734E-01 4.95983974762533E-01 4.10745424947070E-03 6.11266315822426E-03 4.66587368717062E-03 5.01482314863727E-01 4.93769082549659E-01 4.24378169282418E-03 4.98041425268590E-01 -5.55129861580949E-03 4.99586464567193E-01 5.04385515824951E-01 4.98864634347650E-01 5.03357558495871E-01 4.96491589739201E-01 2.48417178583720E-01 2.53472572067968E-01 2.51576395796881E-01 7.53573364617776E-01 2.47643838857026E-01 2.52913301743657E-01 2.52724110873555E-01 7.50557847230127E-01 2.50356334452831E-01 7.53955343300267E-01 7.50583490202525E-01 2.47578431092437E-01 2.48670621092427E-01 2.52679942328128E-01 7.54090356206754E-01 7.52956392965658E-01 2.53019800900536E-01 7.52086015105845E-01 2.53050449149643E-01 7.49886307627377E-01 7.48507367939473E-01 7.54065178307620E-01 7.53135173516233E-01 7.51237165808066E-01 2.56289736017382E-01 2.85592341570599E-01 -1.16506058892611E-03 -4.05886737046429E-03 2.23627918166275E-01 2.11122738013893E-01 2.26204851954263E-01 2.29784903011512E-03 2.03745117082914E-01 7.56428831081710E-01 2.13555686798711E-01 1.96487953094479E-03 5.07068722415548E-01 2.82151450701284E-01 2.19301087792423E-01 7.63168850248093E-01 6.30305372921247E-03 3.25545726624098E-01 2.44506972304840E-01 7.15468508424821E-01 -5.38638276152991E-03 2.49844663353246E-03 7.80246943702183E-01 2.89391652128824E-01 2.73596024400272E-01 4.96502565120328E-01 3.25013907021919E-01 7.50831727834295E-01 7.84365455084488E-01 -4.81471032151838E-04 5.05102678326438E-01 7.16838535286217E-01 2.01126346383164E-01 7.21944306537718E-01 4.97031888560192E-01 2.22669863085022E-01 2.56957263906720E-01 2.14111860645996E-01 4.96738990092179E-01 5.48384792787070E-03 2.75845862461684E-01 7.10702575685665E-01 2.70267246766625E-01 5.48820685458686E-03 8.17197867894958E-01 7.44017075682417E-01 2.83700697063540E-01 4.99323325470486E-01 4.94324527694742E-01 2.19056702761344E-01 6.92761774253798E-01 7.22254390948912E-01 -4.55184734784054E-04 7.23248344375942E-01 2.57646130357802E-01 7.93129236576545E-01 5.06975570683796E-01 -1.60678374049237E-03 7.08323513313670E-01 7.01279958153376E-01 2.32451972161581E-01 5.02549001755020E-01 7.04145719889917E-01 7.50317981049000E-01 7.14322849155067E-01 5.05101613433442E-01 5.02476269140356E-01 7.76284478514696E-01 7.74384625380045E-01 7.69254154648567E-01 5.05678582654962E-01 8.26336499781248E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30345E-01 5.84543E-02 (free atoms) 2.82582957192831E-03 -1.29318378259416E-02 1.57463075599031E-03 9.35437297667366E-03 9.52657775356437E-03 1.91564544965084E-02 -3.40707976986732E-03 -3.46300979450673E-03 6.30544316920030E-03 5.23296562643181E-03 5.07458775120538E-03 -1.41351719344177E-02 -1.04290441111556E-03 7.59547135342440E-04 1.53377017145191E-02 1.22587963486922E-02 -9.68789931539234E-03 7.16134559382135E-03 3.91680457975906E-03 -2.37136940753336E-03 -1.88266175418159E-02 1.46915871554991E-02 -4.23896017677182E-03 1.68152569447984E-02 1.33254387259801E-02 1.14874770617027E-04 1.27113897018397E-02 -1.33507135862408E-02 1.06247039117090E-03 7.15719111102947E-03 5.99723585225046E-03 -1.07165964138908E-03 5.00157979914642E-03 -1.06239355029140E-03 1.25903955695468E-03 2.25424667647914E-02 3.14712726144383E-02 -8.19233052074800E-03 -6.22409862667488E-03 -7.10164447843588E-03 2.97249363876301E-03 1.10401509327131E-02 -1.95136563662858E-03 2.30745229267591E-03 1.69459982317882E-02 6.18381973246572E-03 -1.65015993464064E-02 -5.58326037985014E-04 -1.02105304647623E-01 -5.80409850475764E-02 4.29140492365498E-02 1.16484888022500E-01 -5.94149994500668E-02 3.01298521542517E-02 8.57200480332195E-02 -5.95021200690542E-02 -6.65376846559992E-02 -1.19800074989162E-01 3.80195752979622E-02 -3.13475895389446E-02 -9.44989075915724E-02 -6.04769326036605E-02 2.33119586139291E-02 1.21890717618623E-01 -8.34450592182918E-02 -7.52256578151005E-02 9.91992536933390E-02 6.12066691613160E-02 1.05529480812702E-01 -5.88949890980040E-02 -1.57716642196225E-02 -1.33535981162958E-02 -9.97471114985869E-02 7.82989710897523E-02 -8.42146613818422E-02 -9.02959444250999E-03 -6.08234561093192E-02 1.70131284307190E-02 -1.08752549931550E-01 7.91961009003896E-02 -1.82183809733481E-02 1.30344801629073E-01 7.02131008831551E-02 -4.24906697294245E-02 -1.20253060703808E-01 8.36897207306408E-02 7.55439660684177E-02 -1.11627331868361E-01 6.32663459124046E-02 1.31919659597996E-02 -1.00023604135675E-03 -8.12059964726219E-02 7.08838066873707E-02 1.14962840203044E-01 -5.40933192378462E-02 2.21884795812676E-02 1.21086098638986E-01 4.11309664061490E-02 1.02947028360324E-01 1.21316190743370E-01 1.18534052657833E-02 -5.34694470165477E-02 -1.04990859848552E-01 9.87777246250225E-02 -8.74210804179501E-02 4.82111950983913E-02 -3.75875708938817E-02 -8.59311206723741E-03 -6.81185743324911E-02 -5.48433764855504E-02 -7.43181212361419E-02 -1.17855526566465E-02 5.20385379154421E-02 -7.24618742748956E-02 -6.16877650093274E-02 6.32367271718452E-02 9.51332968882726E-02 3.57338572274666E-02 -8.03407428139756E-02 -7.31405306451285E-02 Reduced forces (fred) -4.55860716755656E-02 2.08615442306341E-01 -2.54018257923961E-02 -1.50904046454447E-01 -1.53682041058296E-01 -3.09030493700876E-01 5.49627564720954E-02 5.58650154537962E-02 -1.01718938435917E-01 -8.44178107880398E-02 -8.18628707295106E-02 2.28027538302355E-01 1.68240560960070E-02 -1.22529576789245E-02 -2.47426658933079E-01 -1.97757987445189E-01 1.56284468449303E-01 -1.15526292447518E-01 -6.31855990487914E-02 3.82547542339194E-02 3.03709588573678E-01 -2.37003587106417E-01 6.83825890873969E-02 -2.71262469592445E-01 -2.14964982639192E-01 -1.85315122294815E-03 -2.05059189627170E-01 2.15372714797876E-01 -1.71396930254475E-02 -1.15459272641297E-01 -9.67469610098966E-02 1.72879333238901E-02 -8.06851118977298E-02 1.71384534341165E-02 -2.03107321318543E-02 -3.63653390810332E-01 -5.07692220144778E-01 1.32158064314509E-01 1.00406694349148E-01 1.14563198511455E-01 -4.79520454516820E-02 -1.78098890579693E-01 3.14792847595137E-02 -3.72236481091439E-02 -2.73371578272911E-01 -9.97569182350219E-02 2.66202568633120E-01 9.00687395968873E-03 1.64715515130864E+00 9.36312837399372E-01 -6.92286238285477E-01 -1.87912551672052E+00 9.58478335155291E-01 -4.86052525432612E-01 -1.38282941494194E+00 9.59883758476299E-01 1.07338096111180E+00 1.93260586535210E+00 -6.13328950133670E-01 5.05696974005194E-01 1.52444932190035E+00 9.75609361504254E-01 -3.76066775869721E-01 -1.96633195616145E+00 1.34612946523208E+00 1.21353469546313E+00 -1.60027495428231E+00 -9.87381417169616E-01 -1.70239370555185E+00 9.50089566980219E-01 2.54427309665405E-01 2.15419247821363E-01 1.60911295549305E+00 -1.26311315575370E+00 1.35854462987534E+00 1.45664743389553E-01 9.81199452825807E-01 -2.74454517630066E-01 1.75438801594010E+00 -1.27758558687844E+00 2.93897561662603E-01 -2.10271260822911E+00 -1.13267250127865E+00 6.85456311686397E-01 1.93991339708049E+00 -1.35007632648267E+00 -1.21866962044049E+00 1.80076378351113E+00 -1.02060796874100E+00 -2.12811809940356E-01 1.61357331407138E-02 1.31000907218922E+00 -1.14349227723681E+00 -1.85457195493441E+00 8.72629387292811E-01 -3.57942895994702E-01 -1.95335190285546E+00 -6.63521679191896E-01 -1.66073377539814E+00 -1.95706373150453E+00 -1.91218248762539E-01 8.62565127197641E-01 1.69370471237208E+00 -1.59347487882393E+00 1.41027034237193E+00 -7.77739399839396E-01 6.06359887340851E-01 1.38623442299793E-01 1.09888375534243E+00 8.84729254812879E-01 1.19889438312881E+00 1.90123655537875E-01 -8.39481808411468E-01 1.16894954573892E+00 9.95142419470720E-01 -1.02013016142966E+00 -1.53468324267069E+00 -5.76455916874044E-01 1.29605086476849E+00 1.17989757963447E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.18998E-04 3.21479E-04 (free atoms) -4.23892684969471E-06 -5.91664827339335E-06 -3.21530919533656E-06 5.91027247621423E-06 1.03020465332702E-05 1.90149097393021E-05 -3.01068596951208E-06 -4.40644622211409E-08 4.33340784985246E-06 3.80852724739294E-06 5.09395664735529E-06 -1.68072214674758E-05 -4.23880513852657E-06 5.24073667109494E-06 1.61324072845730E-05 8.78105803352112E-06 -6.27963798092675E-06 -1.04729978231241E-06 -8.69450478149518E-06 2.79193730319602E-06 -2.63995248111226E-05 4.25952656680150E-06 -5.04282586198848E-06 6.82588692515190E-06 2.05148805841466E-05 -1.37344702829646E-06 1.46889284357555E-05 -4.01790640475862E-06 -4.93397041817071E-07 1.07273500388092E-06 -5.63202525784315E-06 4.20087919751773E-06 -2.35264291642052E-07 3.76363832764712E-06 1.06373190808683E-05 1.62831888015930E-05 2.50505768340202E-05 -3.29325995430744E-06 4.53674948614015E-06 -4.43093560185351E-06 1.81618640193633E-06 -2.90383124026159E-06 -6.49956725432421E-06 6.42728852374255E-07 2.30438095012844E-06 2.78018373389069E-06 -1.26411691703101E-05 -1.02891248310269E-05 1.23565555434377E-04 -9.99878528367047E-05 -4.37283695085632E-04 -6.16341533594920E-04 -3.94962852233123E-04 1.71061549257497E-05 6.62038202194070E-04 -1.09651863711613E-04 5.62550235540795E-04 -6.11802033456738E-05 8.52424741576781E-05 5.75267532069130E-04 -1.17706242281486E-04 -3.68738126147776E-04 5.79741261388850E-04 -6.47528882542916E-04 2.29151201540229E-04 -2.07298848601082E-04 -5.01390487029007E-04 -2.81989051216713E-04 3.02170095603796E-04 -5.68504518403029E-04 -4.37859387204819E-04 -6.70496898859948E-05 6.40557120800012E-04 4.42790483156024E-04 -2.76273675819156E-04 1.66539633880810E-04 -1.92612009471273E-04 -4.82039029913764E-04 6.12984858291849E-04 3.12256511994187E-04 -5.04170035375047E-04 3.40269514255656E-04 -4.58465321761251E-04 -3.50341900591700E-04 3.33386039975905E-04 3.30202813515008E-04 4.80685150005562E-04 -4.28508752361717E-04 -5.70633544302832E-04 5.76542163845844E-05 -7.54745637575265E-04 1.60720806994482E-04 -5.35692348678363E-04 3.80504901326141E-04 -2.89823027826083E-04 -8.62078783552625E-05 -4.45798022784509E-04 5.83493565110662E-04 2.55311308611844E-04 3.74201153023031E-04 5.65834377175995E-04 -3.11890176265954E-04 -1.52922010259385E-04 3.24801002839611E-04 -1.02287346245291E-04 -5.38497643241851E-04 -8.86299762253174E-05 -4.38971855915613E-04 8.18998393830768E-04 1.27587684114037E-05 5.35939507156833E-04 6.22154891739631E-04 1.82363740676186E-04 4.32922130799116E-04 1.98369911437126E-04 4.25476980596897E-04 -2.49885311808786E-04 -7.82498383200649E-04 -3.18116305087373E-04 -3.66862971476574E-05 Kinetic energy of ions (ekin) [Ha]= 1.81466129117728E-01 Total energy (etotal) [Ha]= -1.23600954160264E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.76692E-02 Relative =-1.42955E-05 --- Iteration: (21/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9926514715 -1.236E+03 9.577E-06 2.271E+01 ETOT 2 -1235.9925889967 6.247E-05 3.725E-06 4.912E-01 ETOT 3 -1235.9913950281 1.194E-03 3.819E-06 1.447E+00 ETOT 4 -1235.9928357336 -1.441E-03 3.219E-06 2.035E-02 ETOT 5 -1235.9929827964 -1.471E-04 3.493E-06 2.991E-03 ETOT 6 -1235.9929868538 -4.057E-06 2.694E-06 6.504E-04 ETOT 7 -1235.9929874417 -5.879E-07 2.357E-06 2.604E-04 ETOT 8 -1235.9929876257 -1.840E-07 3.069E-06 5.048E-05 ETOT 9 -1235.9929876615 -3.576E-08 1.772E-06 1.361E-05 ETOT 10 -1235.9929876740 -1.253E-08 2.165E-06 3.390E-06 ETOT 11 -1235.9929876762 -2.147E-09 1.372E-06 1.168E-06 ETOT 12 -1235.9929876768 -6.132E-10 1.765E-06 2.380E-07 ETOT 13 -1235.9929876769 -1.373E-10 1.034E-06 1.042E-07 ETOT 14 -1235.9929876770 -6.617E-11 1.230E-06 6.172E-09 At SCF step 14 vres2 = 6.17E-09 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59157444E-02 sigma(3 2)= -4.77051630E-05 sigma(2 2)= 1.59560974E-02 sigma(3 1)= -6.62461777E-05 sigma(3 3)= 1.58059888E-02 sigma(2 1)= 7.66519832E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25497315 2 2.00000 5.25205665 3 2.00000 5.23070531 4 2.00000 5.24246544 5 2.00000 5.23398399 6 2.00000 5.23315406 7 2.00000 5.24780719 8 2.00000 5.24196335 9 2.00000 10.73706712 10 2.00000 10.75738092 11 2.00000 10.77509146 12 2.00000 10.76261147 13 2.00000 10.73348934 14 2.00000 10.77142811 15 2.00000 10.78691712 16 2.00000 10.75351709 17 2.00000 5.98402332 18 2.00000 5.99525691 19 2.00000 5.96066584 20 2.00000 5.96663281 21 2.00000 5.94104108 22 2.00000 5.94243884 23 2.00000 5.96847929 24 2.00000 5.93761732 25 2.00000 5.95209975 26 2.00000 5.96976867 27 2.00000 5.93494658 28 2.00000 5.95122142 29 2.00000 5.96553996 30 2.00000 5.97954300 31 2.00000 5.94373755 32 2.00000 5.97401253 33 2.00000 5.93360562 34 2.00000 5.94416547 35 2.00000 5.98384987 36 2.00000 5.95970950 37 2.00000 5.98086540 38 2.00000 5.95552880 39 2.00000 5.96360722 40 2.00000 5.93105217 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.43647662506748E-02 8.07569855445670E-02 2.67562477083922E-02 8.05351608336570E+00 -5.97413506966517E-02 -4.50885472910397E-02 1.02892506916993E-01 8.09404402595605E+00 1.39976899117263E-02 8.07932202354873E+00 8.00175537309855E+00 6.46664162732686E-02 9.83473384249839E-02 7.57637341997560E-02 8.09153021313590E+00 7.96648703503758E+00 6.77959473208721E-02 8.03440720680275E+00 -9.01714396020021E-02 8.05956260145356E+00 8.13426957428627E+00 8.04828886914353E+00 8.11968868642069E+00 8.01025830826014E+00 4.00938600205287E+00 4.08889894308690E+00 4.05976639726797E+00 1.21562299161288E+01 3.99496352289828E+00 4.08016303730384E+00 4.07656837789526E+00 1.21083391024159E+01 4.03881773289141E+00 1.21631661548302E+01 1.21093033842795E+01 3.99561674915749E+00 4.01406897567945E+00 4.07588607984809E+00 1.21653441474376E+01 1.21462622726310E+01 4.08190399713336E+00 1.21324477894687E+01 4.08164920041122E+00 1.20971907692887E+01 1.20752602002274E+01 1.21649027990265E+01 1.21482466362708E+01 1.21180692159771E+01 4.12936651433841E+00 4.59195222634820E+00 -5.81157061761583E-02 -1.15174663203853E-01 3.56445009381159E+00 3.41513957113734E+00 3.72598041457934E+00 1.76642700601578E-02 3.33486958716289E+00 1.21786329127697E+01 3.45892433203350E+00 8.78430478088516E-02 8.15499078745590E+00 4.50723172976978E+00 3.59921130347395E+00 1.22688212173116E+01 1.06803876248264E-01 5.22261527374033E+00 3.91044995797315E+00 1.15256038181607E+01 -4.63068390310852E-02 -2.31231308070347E-02 1.25401784325923E+01 4.66173245771009E+00 4.46971037406333E+00 8.05946820585280E+00 5.20664118328448E+00 1.21286978180198E+01 1.26276772955785E+01 -5.49196073838641E-02 8.19576090304044E+00 1.16046014857779E+01 3.19285170815690E+00 1.16893320346489E+01 7.98100146597232E+00 3.55276566643021E+00 4.15741850182796E+00 3.49451246176544E+00 8.06779645947817E+00 3.94775438774005E-02 4.40180124997041E+00 1.14714000546828E+01 4.27953197310711E+00 8.84183144798932E-02 1.31376453135541E+01 1.20529591768326E+01 4.54322699693417E+00 8.04932390967315E+00 7.94922481678116E+00 3.59876266502088E+00 1.12077664598585E+01 1.16978125846155E+01 5.24895410981610E-02 1.16302952404246E+01 4.12748008012391E+00 1.28350966328303E+01 8.15588067124954E+00 -7.80178372726909E-02 1.14162637778239E+01 1.12685988402939E+01 3.82785119930413E+00 8.10121927959302E+00 1.14026256825794E+01 1.21673316275291E+01 1.15460497114135E+01 8.17856221961175E+00 8.11938593752607E+00 1.25703587079718E+01 1.24846066888945E+01 1.23306763872960E+01 8.12091061953233E+00 1.33143137639623E+01 Reduced coordinates (xred) 1.51034459547832E-03 5.00603516608658E-03 1.65858985495213E-03 4.99228450048119E-01 -3.70329947855600E-03 -2.79498859206598E-03 6.37819136610807E-03 5.01740731858148E-01 8.67701134082159E-04 5.00828131402976E-01 4.96019861539376E-01 4.00859878245610E-03 6.09644145737441E-03 4.69650910271660E-03 5.01584903414407E-01 4.93833616728576E-01 4.20259491012253E-03 4.98043912172993E-01 -5.58962663824501E-03 4.99603266938275E-01 5.04234268586374E-01 4.98904420887788E-01 5.03330415663737E-01 4.96546948975179E-01 2.48537351726871E-01 2.53466269965847E-01 2.51660376050123E-01 7.53551089566001E-01 2.47643318382968E-01 2.52924740941915E-01 2.52701912027635E-01 7.50582391614206E-01 2.50361791787171E-01 7.53981059241389E-01 7.50642166367891E-01 2.47683811147809E-01 2.48827644021692E-01 2.52659617135189E-01 7.54116070565927E-01 7.52933206499461E-01 2.53032661093597E-01 7.52076862146766E-01 2.53016866529912E-01 7.49891318918744E-01 7.48531867483146E-01 7.54088711871797E-01 7.53056214980970E-01 7.51185550465779E-01 2.55974809424138E-01 2.84649980073892E-01 -3.60252759384201E-03 -7.13954849048295E-03 2.20956272662432E-01 2.11700680441725E-01 2.30969356492887E-01 1.09498833454598E-03 2.06724833958010E-01 7.54939826258613E-01 2.14414848774121E-01 5.44529223647971E-03 5.05518753403529E-01 2.79398251294023E-01 2.23111081151283E-01 7.60530498335610E-01 6.62065277409477E-03 3.23744076663890E-01 2.42404417064727E-01 7.14459283429457E-01 -2.87050913375157E-03 -1.43337700372879E-03 7.77351628459601E-01 2.88975578531285E-01 2.77072344440528E-01 4.99597415460613E-01 3.22753860671688E-01 7.51844405612904E-01 7.82775585064071E-01 -3.40440500617210E-03 5.08046047246474E-01 7.19356260445919E-01 1.97921304557762E-01 7.24608612356154E-01 4.94733350060437E-01 2.20231968084043E-01 2.57713720738180E-01 2.16620917112754E-01 5.00113674583456E-01 2.44716876921966E-03 2.72862733828952E-01 7.11099252785977E-01 2.65283398176659E-01 5.48095237368876E-03 8.14387931839404E-01 7.47149451997955E-01 2.81629557626504E-01 4.98968581891999E-01 4.92763551135445E-01 2.23083270555608E-01 6.94756901251274E-01 7.25134312158769E-01 3.25376791638819E-03 7.20948987544911E-01 2.55857871478119E-01 7.95633277676132E-01 5.05573916304108E-01 -4.83623842984556E-03 7.07681416681504E-01 6.98527832442460E-01 2.37284212443617E-01 5.02185517801928E-01 7.06836006418454E-01 7.54239272232789E-01 7.15726701473048E-01 5.06979920106217E-01 5.03311648598538E-01 7.79222469958363E-01 7.73906798253073E-01 7.64364831106427E-01 5.03406161929973E-01 8.25339411386562E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.51786E-01 5.92912E-02 (free atoms) 6.13736655175583E-03 -9.77226552959135E-03 -2.15744250266219E-03 1.19872062878977E-02 1.31016451254140E-02 1.11763693481286E-02 -2.00764443474795E-03 -2.00641706890411E-03 1.29695339117226E-03 6.80215972263832E-03 5.30345884862667E-03 -1.50015873813618E-02 1.34029581974815E-03 3.18511422111595E-03 8.85456723960007E-03 1.48578435265896E-02 -4.60150264034077E-03 2.60190824339442E-03 1.06668831111134E-02 -2.80425938972261E-03 -2.39877042253670E-02 2.05989568849287E-02 -2.78232328484967E-03 1.12366317994604E-02 1.31206677316996E-02 3.06070975938581E-03 1.05433784741549E-02 -1.65311467899578E-02 3.60201287330313E-03 5.70211849382296E-03 9.29575817711006E-03 -3.13565281080040E-03 4.99977136377241E-04 -5.56193608011026E-03 3.28550767105636E-03 1.27275341632636E-02 2.59961660103359E-02 -6.73800675078237E-03 -1.86557984572019E-02 -6.94216353694583E-03 6.45626737046789E-03 1.10542606598070E-02 4.20420051065502E-03 6.23566044841632E-03 1.06847521727883E-02 5.10857210792817E-03 -6.99554767139574E-03 -7.06471570833984E-03 -9.63754225353051E-02 -5.77252931710415E-02 8.52330911936961E-02 1.18000561583053E-01 -1.07725488471810E-02 5.98484751464372E-02 -3.00332937076347E-02 -2.69882978036776E-02 -9.05784745735607E-02 -1.11208199924519E-01 5.39659635095986E-02 -7.44454049711795E-02 -1.04750158981929E-01 6.91479220802059E-05 -5.86660607937315E-02 -6.57380230271575E-04 -8.07948012112367E-02 -6.76778918864107E-02 9.56976960163934E-02 6.33045179364586E-02 8.05383679282651E-02 6.40652674437084E-02 4.74517104876846E-02 -2.68558030233190E-02 -1.51785872628131E-01 1.34009957507823E-02 -6.04900213357231E-02 -2.83405098534713E-02 -3.82061102480341E-02 7.19367370332360E-02 -7.57006743606445E-02 3.55341620522162E-02 4.57870760887198E-02 1.17767863170480E-01 8.76367440419483E-02 3.46022982228246E-04 -1.13585802195924E-01 6.13539047886521E-02 -6.73080422050950E-03 -6.04877795983440E-02 7.58080297461696E-02 2.20990101535363E-02 1.12375022456207E-01 -7.85953578693011E-02 9.64346766019803E-02 7.13835320118338E-02 -1.78184541109109E-02 2.65308529157256E-02 1.10387340137656E-01 -5.11080798228716E-02 9.60647654626216E-02 9.94848558999433E-02 -7.23558084525586E-02 -1.76480164920058E-02 -1.08818015573603E-01 9.38354927862264E-02 -9.74014957534094E-02 1.24429010531525E-01 -5.60334107200505E-02 5.08415961833455E-02 -8.91596000896778E-02 -4.76278083697204E-02 -9.19007357222138E-02 -1.00493649982934E-01 5.60250757119595E-02 -7.74529626117019E-02 -7.52572202287816E-02 1.24254826260657E-02 8.93339286001384E-02 1.33989245039733E-01 -6.81796579046571E-02 -7.46581317532026E-02 Reduced forces (fred) -9.90075389920429E-02 1.57645457917910E-01 3.48037013764981E-02 -1.93376716861592E-01 -2.11354760983476E-01 -1.80296355886997E-01 3.23871701289536E-02 3.23673703547970E-02 -2.09223552747740E-02 -1.09731932790709E-01 -8.55550021854047E-02 2.42004487605161E-01 -2.16215520965785E-02 -5.13820248117704E-02 -1.42841217619887E-01 -2.39685622472010E-01 7.42310970419699E-02 -4.19737895218091E-02 -1.72077361950133E-01 4.52381031066709E-02 3.86967853621708E-01 -3.32300834532447E-01 4.48842315006284E-02 -1.81268505252636E-01 -2.11661632247833E-01 -4.93751413232803E-02 -1.70084994367677E-01 2.66679225786455E-01 -5.81074027428544E-02 -9.19861498174511E-02 -1.49958476884117E-01 5.05841170333898E-02 -8.06559383532957E-03 8.97247375855733E-02 -5.30015644507508E-02 -2.05319630873502E-01 -4.19368209183402E-01 1.08697021838443E-01 3.00953947854179E-01 1.11990463870317E-01 -1.04152023190106E-01 -1.78326507643728E-01 -6.78218487487862E-02 -1.00593208794266E-01 -1.72365624318953E-01 -8.24111038348624E-02 1.12851652741559E-01 1.13967466349398E-01 1.55472112087048E+00 9.31220119616929E-01 -1.37497386356335E+00 -1.90357624943792E+00 1.73781953715283E-01 -9.65471132725483E-01 4.84494851780920E-01 4.35373205200208E-01 1.46120518915657E+00 1.79400237828581E+00 -8.70574894193205E-01 1.20094771483933E+00 1.68982174396265E+00 -1.11548911635651E-03 9.46396512667672E-01 1.06048087941873E-02 1.30337570093273E+00 1.09177469902398E+00 -1.54378808726702E+00 -1.02122375698308E+00 -1.29923893835736E+00 -1.03349611123585E+00 -7.65487450803227E-01 4.33235809295632E-01 2.44859836477774E+00 -2.16183862922152E-01 9.75820507952671E-01 4.57186989030204E-01 6.16338118021375E-01 -1.16047807096365E+00 1.22119762691072E+00 -5.73234449216312E-01 -7.38633692962114E-01 -1.89982237601974E+00 -1.41374941185264E+00 -5.58201691494314E-03 1.83235768061435E+00 -9.89756611317067E-01 1.08580831157828E-01 9.75784344412642E-01 -1.22292947597477E+00 -3.56499581866403E-01 -1.81282547225105E+00 1.26789444515290E+00 -1.55567700305013E+00 -1.15155380886114E+00 2.87445971376638E-01 -4.27993738420980E-01 -1.78076032949020E+00 8.24471727930893E-01 -1.54970962416787E+00 -1.60488226775595E+00 1.16723849981194E+00 2.84696484433475E-01 1.75544410278998E+00 -1.51374716379161E+00 1.57127365741746E+00 -2.00727950792134E+00 9.03926798234890E-01 -8.20172833753949E-01 1.43831601191692E+00 7.68328248688615E-01 1.48253580728553E+00 1.62115605858535E+00 -9.03792338506664E-01 1.24946541014948E+00 1.21404385796416E+00 -2.00446958026843E-01 -1.44112826643216E+00 -2.16150449723270E+00 1.09986915096807E+00 1.20437940740456E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.51879E-04 2.90907E-04 (free atoms) -1.36303946843310E-06 -7.55968010009253E-06 -1.36511994719056E-06 7.76546981880539E-06 1.01265213341702E-05 1.97549951750145E-05 -2.04511186726378E-06 -5.91762873640274E-07 5.55891864593098E-06 5.04009587264303E-06 5.58660174527983E-06 -1.54147902085553E-05 -2.32009443253467E-06 4.18312710461066E-06 1.61065911537904E-05 1.05601739148960E-05 -7.04544508885864E-06 1.50411225130515E-06 -4.43518847875259E-06 1.83698958745118E-06 -2.31251074088175E-05 7.68068000622960E-06 -4.29114991667292E-06 1.00920692100509E-05 1.73566891252426E-05 -8.22512600679392E-07 1.24957144586240E-05 -4.38999757878903E-06 4.55682240221915E-08 2.28689920300692E-06 -2.29445404507241E-06 3.13609863831979E-06 1.26208359290800E-06 3.29230379939787E-06 7.90905195598867E-06 1.63903907420819E-05 2.41943784168790E-05 -3.57567864643367E-06 2.73573206697381E-06 -3.83717528528623E-06 2.02409688326056E-06 -2.25931895896772E-08 -4.65931404702595E-06 9.12601789762146E-07 5.07221863527729E-06 3.78422926567620E-06 -1.22389770425590E-05 -6.89811554575526E-06 -1.85473278108536E-04 -2.06557710389374E-04 -2.62494649912079E-04 -2.44127801044530E-04 -4.37585527353549E-04 1.18984355246585E-04 7.51879255212830E-04 -2.43125421534478E-04 3.01071943440789E-04 -3.65925828209611E-04 1.67347764283228E-04 4.16946990714533E-04 -3.38381234166885E-04 -4.49884762110578E-04 5.37563603368322E-04 -1.77917815696112E-04 -7.54056584315656E-05 -3.44589151657340E-04 -1.38883046407513E-04 -4.75291008703354E-05 4.81872804271253E-04 -6.03800226068847E-04 -4.05772355415475E-04 -7.39211938270732E-05 3.20106357736921E-04 5.20237570937884E-04 -4.17972382509605E-04 1.21445674921623E-04 -2.96256214380085E-04 -3.63274137403611E-04 2.36823071786512E-04 4.45043806677091E-04 -4.50249230961114E-04 5.36473952372267E-04 -2.05655738672405E-04 -3.82791099434044E-04 -6.90876468873413E-05 4.50221874712962E-04 5.53430925370652E-04 -5.59453518503866E-04 -3.06129587061260E-04 7.11240113350885E-05 -6.61662197772255E-04 -1.15289508668723E-04 -2.72460768227842E-04 5.76827358775785E-04 -3.50538943310545E-04 -1.57572259631134E-05 -3.63212943576416E-05 5.91342168475648E-04 4.09249158811898E-04 5.52327190932486E-04 5.08045569012659E-04 -3.79894557865933E-04 -3.84721004279879E-04 4.70799571211360E-04 -3.08767954454996E-04 -3.59958425546106E-04 -1.37983009884449E-04 -3.76696233720136E-04 5.44266205198868E-04 -1.25366887666306E-04 2.51774640660597E-04 5.02895051816681E-04 2.59244697058510E-04 1.46817948426366E-04 2.38209369897387E-05 4.78251242867795E-04 7.06345009812215E-05 -5.97422377284269E-04 -4.14157704659493E-04 -2.35066236278878E-04 Kinetic energy of ions (ekin) [Ha]= 1.48628321157417E-01 Total energy (etotal) [Ha]= -1.23599298767699E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.65539E-02 Relative = 1.33931E-05 --- Iteration: (22/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1235.9938513246 -1.236E+03 9.998E-06 2.798E+01 ETOT 2 -1235.9937839069 6.742E-05 5.894E-06 8.136E-01 ETOT 3 -1235.9924520618 1.332E-03 4.081E-06 1.969E+00 ETOT 4 -1235.9940919809 -1.640E-03 4.805E-06 3.342E-02 ETOT 5 -1235.9942850467 -1.931E-04 1.656E-06 9.851E-03 ETOT 6 -1235.9942910789 -6.032E-06 3.024E-06 1.972E-03 ETOT 7 -1235.9942921307 -1.052E-06 1.099E-06 5.114E-04 ETOT 8 -1235.9942925685 -4.377E-07 1.737E-06 1.400E-04 ETOT 9 -1235.9942926654 -9.693E-08 6.226E-07 4.842E-05 ETOT 10 -1235.9942926933 -2.788E-08 9.122E-07 5.426E-06 ETOT 11 -1235.9942926979 -4.639E-09 4.049E-07 1.200E-06 ETOT 12 -1235.9942926992 -1.257E-09 7.463E-07 2.789E-07 ETOT 13 -1235.9942926994 -2.472E-10 1.647E-07 1.031E-07 ETOT 14 -1235.9942926995 -7.094E-11 3.695E-07 1.266E-08 At SCF step 14 vres2 = 1.27E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59245069E-02 sigma(3 2)= -5.48948560E-05 sigma(2 2)= 1.59478423E-02 sigma(3 1)= -6.17689250E-05 sigma(3 3)= 1.58065046E-02 sigma(2 1)= 3.62936863E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25471378 2 2.00000 5.24980150 3 2.00000 5.23026501 4 2.00000 5.24495699 5 2.00000 5.23448491 6 2.00000 5.22725265 7 2.00000 5.25575030 8 2.00000 5.24411430 9 2.00000 10.73495855 10 2.00000 10.75794326 11 2.00000 10.77578157 12 2.00000 10.76883196 13 2.00000 10.73022854 14 2.00000 10.77342280 15 2.00000 10.78368966 16 2.00000 10.75396966 17 2.00000 5.99153258 18 2.00000 5.99290254 19 2.00000 5.97062073 20 2.00000 5.96305206 21 2.00000 5.94339410 22 2.00000 5.94096651 23 2.00000 5.96563949 24 2.00000 5.95951757 25 2.00000 5.95120958 26 2.00000 5.98323203 27 2.00000 5.94719358 28 2.00000 5.94883611 29 2.00000 5.96081018 30 2.00000 5.96687295 31 2.00000 5.94325131 32 2.00000 5.98002886 33 2.00000 5.93947802 34 2.00000 5.94974541 35 2.00000 5.97483556 36 2.00000 5.96282184 37 2.00000 5.98627635 38 2.00000 5.95571088 39 2.00000 5.95476223 40 2.00000 5.93533991 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.43145772415830E-02 7.99072972076729E-02 2.66809051354454E-02 8.05431041618854E+00 -5.87588730893297E-02 -4.31604911313125E-02 1.02664466371755E-01 8.09392856390414E+00 1.45585062841024E-02 8.07982083125277E+00 8.00229377064290E+00 6.31781872448060E-02 9.81450068054611E-02 7.61061513843559E-02 8.09309658052643E+00 7.96755800926443E+00 6.70512804066040E-02 8.03466791069686E+00 -9.04401725014248E-02 8.05965894477523E+00 8.13208446196499E+00 8.04918317164977E+00 8.11926832257884E+00 8.01138367104052E+00 4.01091871570483E+00 4.08883610560765E+00 4.06091077698444E+00 1.21557112560852E+01 3.99498103279174E+00 4.08043588085219E+00 4.07646759721123E+00 1.21085703739721E+01 4.03898211229987E+00 1.21634097679479E+01 1.21099386351518E+01 3.99719484412039E+00 4.01637476919139E+00 4.07549882861381E+00 1.21654764717287E+01 1.21458688799155E+01 4.08210135683570E+00 1.21325909256833E+01 4.08125908991602E+00 1.20972924478685E+01 1.20758794191451E+01 1.21652800031794E+01 1.21470725940580E+01 1.21175222477161E+01 4.09735223100623E+00 4.56584278957770E+00 -7.12936004185811E-02 -1.14302905590828E-01 3.52003177414162E+00 3.42961311809055E+00 3.79949563412669E+00 -1.15563553123945E-02 3.34701540569012E+00 1.21294682617637E+01 3.47853394804859E+00 1.15086688036571E-01 8.11231852500245E+00 4.46166918462944E+00 3.64526149573975E+00 1.22757993502431E+01 8.65992604821185E-02 5.18276152605426E+00 3.91659161284663E+00 1.15323787402623E+01 9.48183629705880E-03 -8.04552906577225E-02 1.25057309708359E+01 4.65366028715577E+00 4.47765191026624E+00 8.11358982541500E+00 5.15950560576754E+00 1.21366505106870E+01 1.25940737171709E+01 -8.04218822243687E-02 8.19564330973409E+00 1.16529944928125E+01 3.15450535740098E+00 1.17536464425796E+01 7.97695016970509E+00 3.51553538668392E+00 4.13139786732309E+00 3.54408092511452E+00 8.12404248629577E+00 -2.34256783570011E-02 4.38869894093853E+00 1.14792256915838E+01 4.22759860690772E+00 6.54774414903711E-02 1.31284828385646E+01 1.21177933877313E+01 4.50653067503735E+00 8.05189516140323E+00 7.96714211522042E+00 3.65207480768584E+00 1.12574310518554E+01 1.17618193488619E+01 9.42661076454663E-02 1.15914093815777E+01 4.07938393800209E+00 1.28888615430078E+01 8.11673846416299E+00 -9.79122004470347E-02 1.13990254307777E+01 1.12376566800423E+01 3.85875110089317E+00 8.08200959805303E+00 1.14095811092922E+01 1.22046526612824E+01 1.15752518100443E+01 8.17762510628776E+00 8.11067384587475E+00 1.26186134979290E+01 1.25064418606281E+01 1.22900661141800E+01 8.07473760007514E+00 1.32833854722462E+01 Reduced coordinates (xred) 1.50723343496669E-03 4.95336393689170E-03 1.65391945316420E-03 4.99277689850941E-01 -3.64239679107972E-03 -2.67547054823735E-03 6.36405538788824E-03 5.01733574494753E-01 9.02465513446990E-04 5.00859051934380E-01 4.96053236200679E-01 3.91634513032388E-03 6.08389914669116E-03 4.71773516082193E-03 5.01682000776166E-01 4.93900005222469E-01 4.15643384139629E-03 4.98060072915659E-01 -5.60628508996560E-03 4.99609239152976E-01 5.04098815918739E-01 4.98959857699417E-01 5.03304357779571E-01 4.96616708954643E-01 2.48632362931035E-01 2.53462374740824E-01 2.51731314868175E-01 7.53518938410284E-01 2.47644403801669E-01 2.52941654208163E-01 2.52695664745807E-01 7.50596727879181E-01 2.50371981482759E-01 7.53996160545948E-01 7.50681544858615E-01 2.47781635488657E-01 2.48970577581293E-01 2.52635611864513E-01 7.54124273200658E-01 7.52908820525238E-01 2.53044895200698E-01 7.52085735000537E-01 2.52992684016851E-01 7.49897621860124E-01 7.48570252170941E-01 7.54112094335138E-01 7.52983437417965E-01 7.51151644515341E-01 2.53990279824658E-01 2.83031485305193E-01 -4.41941051174306E-03 -7.08550921155644E-03 2.18202830730605E-01 2.12597879421320E-01 2.35526482688410E-01 -7.16365534145812E-04 2.07477739657229E-01 7.51892164558451E-01 2.15630426927553E-01 7.13409500830815E-03 5.02873547604699E-01 2.76573880105687E-01 2.25965681039245E-01 7.60963064987432E-01 5.36819125190515E-03 3.21273587441546E-01 2.42785131377765E-01 7.14879253269332E-01 5.87768421791294E-04 -4.98733343765055E-03 7.75216268852353E-01 2.88475193711457E-01 2.77564631383093E-01 5.02952354094676E-01 3.19831978966565E-01 7.52337384132205E-01 7.80692536841298E-01 -4.98526248625123E-03 5.08038757769001E-01 7.22356088799764E-01 1.95544257184327E-01 7.28595390535357E-01 4.94482214738270E-01 2.17924104703602E-01 2.56100730722555E-01 2.19693610688190E-01 5.03600302846050E-01 -1.45213158779767E-03 2.72050536353672E-01 7.11584355260511E-01 2.62064106919881E-01 4.05887332811944E-03 8.13819960267699E-01 7.51168452181479E-01 2.79354793695646E-01 4.99127970909492E-01 4.93874224416070E-01 2.26388030622623E-01 6.97835553734022E-01 7.29102019850236E-01 5.84345052828746E-03 7.18538496668631E-01 2.52876445448019E-01 7.98966104294599E-01 5.03147534687308E-01 -6.06946774104492E-03 7.06612830837978E-01 6.96609762553035E-01 2.39199662765843E-01 5.00994731139077E-01 7.07267165537193E-01 7.56552761352571E-01 7.17536906889751E-01 5.06921829499901E-01 5.02771595785984E-01 7.82213730390249E-01 7.75260336115078E-01 7.61847445719240E-01 5.00543948121862E-01 8.23422201192126E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44475E-01 5.56609E-02 (free atoms) 6.64931158152255E-03 -7.79350971848886E-03 -4.93145509690841E-03 1.24685373750627E-02 1.47932562355369E-02 6.51450907499667E-03 -1.37009993470196E-03 -8.87938242076747E-04 -2.17227954564400E-03 6.93537417100964E-03 4.64048979136961E-03 -1.62253507871222E-02 1.34341236748335E-03 4.90469498223719E-03 4.66251981124861E-03 1.53720762390680E-02 -1.24568704211583E-03 -1.07039562593078E-03 1.32439284645936E-02 -3.83196773253105E-03 -2.86104617004224E-02 2.16955722964317E-02 -3.20973314771861E-03 5.08733483040859E-03 1.14215074522699E-02 2.58617186896170E-03 1.12992755573173E-02 -1.51401852200773E-02 4.16798031869401E-03 4.67913419494966E-03 9.69964634359474E-03 -5.44388418202928E-03 1.02985409760498E-03 -1.41966296966908E-02 5.18185972051765E-03 6.77893283928953E-03 1.97774880683733E-02 -8.25468570076303E-03 -2.40768562802632E-02 -1.15861040711734E-02 8.38890481326252E-03 1.14222868918785E-02 5.01518226880462E-03 6.65636720555866E-03 3.78061394141045E-03 3.07124793581638E-03 -1.41858440194298E-03 -1.43989064270975E-02 -7.52276410561061E-02 -4.15539857471955E-02 8.90978988297439E-02 1.17178948656295E-01 4.93743684423421E-02 7.47835199037349E-02 -9.86540013808291E-02 2.43811996880082E-02 -8.65020235604493E-02 -4.90057028404181E-02 6.06502704358295E-02 -6.75948719962032E-02 -6.93429386118063E-02 5.53780408468389E-02 -8.42316204587611E-02 1.15343776839340E-02 -8.55750365752263E-02 -2.55655182396584E-02 9.69313092733109E-02 5.87638584241640E-02 -7.23002613854384E-03 1.41621339426966E-01 8.15760245432642E-02 -5.29933370407497E-02 -1.44475223540389E-01 -6.74778709003133E-02 -1.89516522381778E-03 -3.72868577508999E-02 9.65961624820286E-04 7.82641236163436E-02 -7.50197162853230E-02 -3.00439474940798E-02 8.30907450118705E-02 2.57835471823758E-02 8.51720206567177E-02 4.01452646384897E-02 -1.16553435207415E-01 2.79010554948387E-03 -8.04779094009769E-02 6.18388420848276E-02 6.62684426486795E-02 4.43560154903849E-02 6.85919042233031E-02 -7.44017838527683E-02 9.39117223070342E-02 -2.39868397706749E-02 2.76295674210872E-02 2.14101782144432E-02 1.23525749772957E-01 -8.61972403681541E-02 4.59845596350585E-02 7.24281121328004E-03 -8.61536307563806E-02 2.59112464733868E-02 -6.30414858596765E-02 3.92008548847379E-02 -8.16803181857072E-02 1.28893976094557E-01 -6.94310275120844E-02 8.96853378263645E-02 5.74677785355988E-03 -1.96556183119795E-02 -9.28277435898833E-02 -1.23644301958224E-01 4.21466417991110E-02 -8.73076880861291E-02 -6.15801248355621E-02 -5.04490229977008E-02 7.75461868511919E-02 6.45284199905716E-02 -2.59192721767372E-03 -5.96493326528827E-02 Reduced forces (fred) -1.07266197989999E-01 1.25724316908756E-01 7.95538654367948E-02 -2.01141514023159E-01 -2.38643705114889E-01 -1.05091574019190E-01 2.21023498538134E-02 1.43241534269757E-02 3.50430514461346E-02 -1.11880938325934E-01 -7.48600348515541E-02 2.61746147499695E-01 -2.16718280119587E-02 -7.91221732648511E-02 -7.52154214874626E-02 -2.47981186196670E-01 2.00953303593838E-02 1.72675423208892E-02 -2.13650065188130E-01 6.18170173632986E-02 4.61541832070391E-01 -3.49991352476596E-01 5.17791754976550E-02 -8.20685056595094E-02 -1.84250905480789E-01 -4.17199315043514E-02 -1.82279069677349E-01 2.44240337591488E-01 -6.72375473163008E-02 -7.54834434848842E-02 -1.56473970631221E-01 8.78203331795837E-02 -1.66135294128016E-02 2.29018970334857E-01 -8.35933741294419E-02 -1.09357238442665E-01 -3.19048960915320E-01 1.33163973423021E-01 3.88406047915127E-01 1.86906165848020E-01 -1.35329186124953E-01 -1.84263479342361E-01 -8.09045459226842E-02 -1.07380018790171E-01 -6.09885818390578E-02 -4.95451423986692E-02 2.28844976594549E-02 2.32282083447629E-01 1.21356668895897E+00 6.70345795618684E-01 -1.43732065179833E+00 -1.89032205104575E+00 -7.96503625380524E-01 -1.20640215968737E+00 1.59147898468589E+00 -3.93315693046338E-01 1.39544418576427E+00 7.90556339415165E-01 -9.78405634471258E-01 1.09043542835349E+00 1.11863510848429E+00 -8.93354420370700E-01 1.35881821243802E+00 -1.86071719631009E-01 1.38049010092827E+00 4.12421031499352E-01 -1.56368864422503E+00 -9.47974176740157E-01 1.16634241867235E-01 -2.28462487406904E+00 -1.31597833739822E+00 8.54884556614834E-01 2.33066351951342E+00 1.08854797540999E+00 3.05726638960196E-02 6.01508805369761E-01 -1.55828208121040E-02 -1.26255099891441E+00 1.21021246208053E+00 4.84666717868433E-01 -1.34041369490749E+00 -4.15938258125047E-01 -1.37398867822040E+00 -6.47620411869328E-01 1.88023131478979E+00 -4.50097744126770E-02 1.29826362590903E+00 -9.97579583573149E-01 -1.06903756915155E+00 -7.15547930233948E-01 -1.10651947780181E+00 1.20024402221391E+00 -1.51497689272992E+00 3.86953908303156E-01 -4.45718118790537E-01 -3.45387396453717E-01 -1.99270817280232E+00 1.39052744606153E+00 -7.41819482787364E-01 -1.16840489738335E-01 1.38982393906033E+00 -4.17998293553502E-01 1.01698054315863E+00 -6.32385264232220E-01 1.31766079465146E+00 -2.07930799902612E+00 1.12005615204679E+00 -1.44679717383313E+00 -9.27065912744223E-02 3.17082967104071E-01 1.49749022899559E+00 1.99462064780384E+00 -6.79906478799991E-01 1.40844110574096E+00 9.93405976224043E-01 8.13839872432968E-01 -1.25096929662074E+00 -1.04096765354249E+00 4.18127763600744E-02 9.62258580887605E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.89476E-04 2.65717E-04 (free atoms) 5.90680808657211E-07 -8.52520265892945E-06 -9.66312920333667E-07 8.43451122935901E-06 1.01512118848728E-05 1.75524987386476E-05 -2.18777418158780E-06 -1.26903860079718E-06 4.78709691468314E-06 5.17832029064896E-06 5.25710059784571E-06 -1.45872962469335E-05 -1.43241601224076E-06 3.31286738014522E-06 1.42230829070625E-05 1.11594607924775E-05 -6.82567203882746E-06 2.55112090065662E-06 -4.54280656132439E-07 3.29075383002750E-07 -2.17376374152951E-05 1.06535851514427E-05 -3.88319859259571E-06 1.10130896858607E-05 1.39105941236092E-05 -1.84926840336505E-07 1.04661518178149E-05 -6.00208681909443E-06 5.28600444545012E-07 2.83678331074063E-06 1.73197216074740E-07 1.55116632063556E-06 1.39472480578932E-06 1.39203365502825E-06 5.53489675851882E-06 1.42387630282988E-05 2.15970296571045E-05 -3.88117564071827E-06 -9.18188347013065E-07 -3.95314735313367E-06 2.30166655695766E-06 2.35164804731858E-06 -2.73271426936344E-06 1.49737320844914E-06 6.19646881118949E-06 3.62470625948338E-06 -1.03282364058072E-05 -5.21930463796732E-06 -3.96013895813210E-04 -2.93773155864279E-04 1.17022790585505E-05 1.72168542595693E-04 -3.77480416436835E-04 2.01804987874218E-04 5.57805949777120E-04 -2.76163524033204E-04 -2.76000243236381E-05 -5.56692574030417E-04 2.35482234562573E-04 1.18150603662476E-04 -4.94687412364440E-04 -3.71651174073343E-04 2.93666233013407E-04 5.60155352210193E-05 -2.77864289301364E-04 -4.19835331510862E-04 1.83969380848095E-04 1.43825599409800E-04 5.67838353311345E-04 -3.78164315816964E-04 -2.14685080502149E-04 -1.03426516804449E-04 -1.47518208074483E-04 4.60326894819722E-04 -4.69194087114073E-04 2.52446636708097E-05 -3.27615490576564E-04 -1.07451738369273E-04 -1.06847391542797E-04 4.44545997106524E-04 -2.48824823324735E-04 6.89475937828796E-04 8.95289718838985E-05 -3.03280370642325E-04 -3.71184695693645E-04 4.90252543120223E-04 4.49500291274949E-04 -5.97840234171409E-04 -8.64522667660401E-07 9.47613660876012E-05 -2.66540887602387E-04 -2.97113079094501E-04 6.01328146295901E-05 6.28835968735214E-04 -3.24331723750860E-04 5.80896160784738E-05 3.00595109786736E-04 3.63488866658687E-04 5.39589423157185E-04 6.61392104097447E-04 2.39648603131289E-04 -3.41957900967874E-04 -5.44631216010448E-04 5.69925954400940E-04 -4.55606351089402E-04 1.17282852346553E-05 -2.19026776278370E-04 -1.81343412538066E-04 1.27400492504011E-04 -2.23353511787594E-04 -7.17983242956090E-05 1.63937200298887E-04 3.16628178161532E-04 -1.15984961678390E-04 -1.76350195520205E-04 4.11094514259109E-04 3.03112393381342E-04 -1.43921646295689E-04 -4.72096554480091E-04 -3.56775690888828E-04 Kinetic energy of ions (ekin) [Ha]= 1.23997625007273E-01 Total energy (etotal) [Ha]= -1.23599429269949E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.30502E-03 Relative =-1.05585E-06 --- Iteration: (23/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0081632729 -1.236E+03 2.648E-06 1.933E+01 ETOT 2 -1236.0081885877 -2.531E-05 7.644E-07 3.193E-01 ETOT 3 -1236.0072194632 9.691E-04 1.412E-06 9.600E-01 ETOT 4 -1236.0083902760 -1.171E-03 6.526E-07 1.659E-02 ETOT 5 -1236.0085040386 -1.138E-04 3.490E-07 6.049E-03 ETOT 6 -1236.0085088628 -4.824E-06 2.175E-07 7.730E-04 ETOT 7 -1236.0085095850 -7.222E-07 1.516E-07 3.806E-04 ETOT 8 -1236.0085097815 -1.965E-07 8.375E-08 6.697E-05 ETOT 9 -1236.0085098403 -5.875E-08 5.838E-08 1.895E-05 ETOT 10 -1236.0085098575 -1.718E-08 3.774E-08 2.791E-06 ETOT 11 -1236.0085098598 -2.277E-09 2.212E-08 6.222E-07 ETOT 12 -1236.0085098603 -5.753E-10 1.388E-08 1.435E-07 ETOT 13 -1236.0085098605 -1.205E-10 1.062E-08 4.681E-08 At SCF step 13 vres2 = 4.68E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.59073717E-02 sigma(3 2)= -5.91859118E-05 sigma(2 2)= 1.59492824E-02 sigma(3 1)= -5.78568914E-05 sigma(3 3)= 1.57967506E-02 sigma(2 1)= 9.25952743E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25390126 2 2.00000 5.25224654 3 2.00000 5.22988498 4 2.00000 5.25382669 5 2.00000 5.24203802 6 2.00000 5.22834233 7 2.00000 5.25319368 8 2.00000 5.24119888 9 2.00000 10.73343573 10 2.00000 10.75704338 11 2.00000 10.78119024 12 2.00000 10.77156473 13 2.00000 10.73278557 14 2.00000 10.77455318 15 2.00000 10.78508486 16 2.00000 10.75328796 17 2.00000 5.98832180 18 2.00000 5.99151263 19 2.00000 5.97918512 20 2.00000 5.96427328 21 2.00000 5.93619103 22 2.00000 5.94940473 23 2.00000 5.96406688 24 2.00000 5.96945784 25 2.00000 5.96952199 26 2.00000 5.98736100 27 2.00000 5.94756583 28 2.00000 5.95000520 29 2.00000 5.96984617 30 2.00000 5.99354877 31 2.00000 5.95283481 32 2.00000 5.97315436 33 2.00000 5.92873051 34 2.00000 5.96046523 35 2.00000 5.97500346 36 2.00000 5.96006107 37 2.00000 5.96065024 38 2.00000 5.95462235 39 2.00000 5.95237155 40 2.00000 5.92781559 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.44829024124062E-02 7.90519450127812E-02 2.65629851243255E-02 8.05520298561158E+00 -5.77111083196772E-02 -4.15780475433102E-02 1.02454952080676E-01 8.09379021823589E+00 1.49551092946630E-02 8.08035768760686E+00 8.00280679321812E+00 6.17489570238819E-02 9.80608552225358E-02 7.64263076757850E-02 8.09437482971731E+00 7.96871892719608E+00 6.64308129131066E-02 8.03491743098288E+00 -9.02622957332286E-02 8.05962841653017E+00 8.12992204680321E+00 8.05041958617381E+00 8.11891204670217E+00 8.01246092619731E+00 4.01216812087759E+00 4.08886195771884E+00 4.06185962763153E+00 1.21550294987650E+01 3.99506924298719E+00 4.08073039396599E+00 4.07660301733847E+00 1.21086493356800E+01 4.03909667785256E+00 1.21634445615612E+01 1.21104103636312E+01 3.99846450176315E+00 4.01838838161087E+00 4.07510984471995E+00 1.21651605097682E+01 1.21454716431604E+01 4.08236433044475E+00 1.21329181190782E+01 4.08110265755735E+00 1.20974902439304E+01 1.20764994939897E+01 1.21656277402784E+01 1.21461809889896E+01 1.21170253550495E+01 4.05016373517577E+00 4.53319759517534E+00 -5.57752503644482E-02 -8.07409546847141E-02 3.48895401052423E+00 3.45550056871219E+00 3.83754160453477E+00 -3.75684347464829E-02 3.32934958229816E+00 1.20672943979637E+01 3.50602077894601E+00 1.11473168541347E-01 8.05605330498302E+00 4.43290149495511E+00 3.65794455007663E+00 1.22800243243559E+01 5.12310183879918E-02 5.13864820743816E+00 3.94724383414277E+00 1.15543689380427E+01 6.72608316311838E-02 -9.87559939704274E-02 1.24972414164919E+01 4.64104715434920E+00 4.44020673244843E+00 8.15153358481674E+00 5.11280236586167E+00 1.21337467507540E+01 1.25621541974632E+01 -7.64099550577186E-02 8.17439142473189E+00 1.16935106851992E+01 3.14308674349195E+00 1.18272272222147E+01 7.99890726034910E+00 3.49210959230174E+00 4.08318156268924E+00 3.59256297038948E+00 8.15769651773316E+00 -8.00905029568813E-02 4.40162834543688E+00 1.14903523279003E+01 4.22622379558663E+00 2.89956986609931E-02 1.31496718764801E+01 1.21787263705797E+01 4.47836065218400E+00 8.06094183288884E+00 8.00934383873851E+00 3.67146043835262E+00 1.13156843444899E+01 1.18300910054350E+01 1.00419261724419E-01 1.15619036602310E+01 4.01855383692182E+00 1.29490818237105E+01 8.06475940103166E+00 -7.56721802257599E-02 1.13724584225683E+01 1.12323301577863E+01 3.85333129780493E+00 8.05654857723550E+00 1.13882660177203E+01 1.22001190675889E+01 1.16093753470458E+01 8.15536522727607E+00 8.08411589842204E+00 1.26525776108236E+01 1.25452291675708E+01 1.23018920580369E+01 8.02649130863632E+00 1.32429586257846E+01 Reduced coordinates (xred) 1.51766772394858E-03 4.90034161147745E-03 1.64660972362847E-03 4.99333019230681E-01 -3.57744702546753E-03 -2.57737664098624E-03 6.35106783143269E-03 5.01724998601589E-01 9.27050490269169E-04 5.00892331059022E-01 4.96085037896040E-01 3.82774874825076E-03 6.07868268423203E-03 4.73758129106974E-03 5.01761238013136E-01 4.93971969225974E-01 4.11797175578330E-03 4.98075540398973E-01 -5.59525870815088E-03 4.99607346741226E-01 5.03964770222623E-01 4.99036501652203E-01 5.03282272636653E-01 4.96683486796354E-01 2.48709812159599E-01 2.53463977284268E-01 2.51790133058016E-01 7.53476677036896E-01 2.47649871852977E-01 2.52959910746525E-01 2.52704059287958E-01 7.50601622627096E-01 2.50379083273171E-01 7.53998317363105E-01 7.50710786779183E-01 2.47860340145173E-01 2.49095399161925E-01 2.52611499188210E-01 7.54104687072293E-01 7.52884196263299E-01 2.53061196640453E-01 7.52106017352954E-01 2.52982986949987E-01 7.49909883016668E-01 7.48608689916685E-01 7.54133650168786E-01 7.52928167817489E-01 7.51120842694968E-01 2.51065117772496E-01 2.81007846234468E-01 -3.45744535706602E-03 -5.00504143102300E-03 2.16276354940271E-01 2.14202613517056E-01 2.37884909820210E-01 -2.32882523050510E-03 2.06382655033383E-01 7.48038076314622E-01 2.17334304816864E-01 6.91009697836128E-03 4.99385729577002E-01 2.74790603214089E-01 2.26751889385132E-01 7.61224966404899E-01 3.17575350188349E-03 3.18539052183750E-01 2.44685228275790E-01 7.16242401022502E-01 4.16942368731824E-03 -6.12177355734718E-03 7.74690010878457E-01 2.87693319722991E-01 2.75243446711671E-01 5.05304445280569E-01 3.16936897386161E-01 7.52157383303292E-01 7.78713881532862E-01 -4.73656761057456E-03 5.06721377198772E-01 7.24867642227821E-01 1.94836430085642E-01 7.33156580727353E-01 4.95843310217103E-01 2.16471965923533E-01 2.53111855952798E-01 2.22698958422924E-01 5.05686478595679E-01 -4.96472065627624E-03 2.72852015670400E-01 7.12274082994961E-01 2.61978883904513E-01 1.79741091353728E-03 8.15133445017345E-01 7.54945619603670E-01 2.77608565501486E-01 4.99688763951575E-01 4.96490262032834E-01 2.27589724174955E-01 7.01446610158456E-01 7.33334103444581E-01 6.22487766420484E-03 7.16709470019529E-01 2.49105655551505E-01 8.02699092108301E-01 4.99925410728854E-01 -4.69083377431845E-03 7.04965971727807E-01 6.96279577398808E-01 2.38863695237213E-01 4.99416430949719E-01 7.05945866862436E-01 7.56271728952643E-01 7.19652186763917E-01 5.05541964508979E-01 5.01125298341982E-01 7.84319127742428E-01 7.77664717869095E-01 7.62580522745586E-01 4.97553214503620E-01 8.20916186217989E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33174E-01 5.84310E-02 (free atoms) -1.18046716885773E-03 -9.21896807199188E-03 -7.01226776452261E-03 4.80787194221369E-03 1.23762719132801E-02 4.47358726379408E-03 -7.94635717721656E-03 -2.36940992089651E-03 -5.16931684707011E-03 1.64049602705410E-04 1.46533139417986E-03 -1.67029778386703E-02 -7.33138992193605E-03 3.31463187320332E-03 2.57880915510740E-03 7.59871859091852E-03 -2.78769846019199E-03 -2.57835561746240E-03 5.53802874438376E-03 -6.48231261273311E-03 -3.17365854362203E-02 1.27873104968965E-02 -6.90818128675568E-03 -3.12325918194386E-04 1.47102547564314E-03 -2.29543765679882E-03 1.32039897123811E-02 -1.83890892768413E-02 2.07386886579539E-03 2.42468026723510E-03 2.08326262799359E-03 -8.03222366715186E-03 5.77551315576949E-03 -2.55979102094759E-02 3.95236521843512E-03 4.72635204877961E-03 9.68376313295896E-03 -1.33065232608671E-02 -2.11508798488614E-02 -2.51617158581393E-02 3.23776166106517E-03 1.23694637502416E-02 -5.45464393573641E-03 2.77181124598753E-03 -2.17380829346075E-03 -3.32148004901201E-03 -1.73969765053661E-03 -1.81676437369798E-02 -2.24058153067098E-02 -7.30387450975281E-03 7.82881297102687E-02 1.17307296981119E-01 7.89477336505078E-02 7.65814015849805E-02 -6.97847492152729E-02 6.34282007179786E-02 -9.29179823334760E-02 4.13696599247313E-02 4.34371524421881E-02 -6.99048882135425E-02 2.35202449375289E-02 7.09826910946937E-02 -8.48766736681898E-02 1.23789680374830E-02 -7.50982844861274E-02 3.11990123299390E-02 9.10459464642956E-02 5.26445302464401E-02 -7.97968683579856E-02 1.33039460341358E-01 8.43679008535801E-02 -8.35257383061984E-02 -1.25145487034543E-01 -9.01630805041705E-02 6.03589055087213E-02 -3.95718338443482E-02 3.53676260880562E-02 7.53197350408273E-02 -1.02102522181418E-01 -7.01709711322660E-02 8.69261678267114E-02 -9.25741395346864E-02 7.82872608957174E-02 5.61027948370693E-02 -8.07684187347055E-02 -6.26144651474715E-02 -8.65945934022468E-02 1.28307754004000E-01 7.82406143991317E-02 6.86844406055214E-02 5.26289318415726E-02 -3.92345115960394E-02 8.47934089357894E-02 -1.06860731136505E-01 5.45966503196980E-02 9.48232358486527E-03 9.90643641986998E-02 -7.96243705323950E-02 -3.66107648585804E-02 -9.83232302332210E-02 -8.75875194834281E-02 5.40394585565358E-02 2.45094810165989E-02 -3.86899141317144E-02 -1.02314679462553E-02 1.19177401080283E-01 -6.47294702198303E-02 9.26886799087740E-02 -3.12170651216499E-03 1.83291573155530E-02 -9.53405616974302E-02 -1.33174369494128E-01 7.15497871401745E-04 -9.76347074274195E-02 -2.30771485516383E-02 -8.72513934087862E-02 3.91351253207278E-02 1.04809665935173E-01 6.70712496730123E-02 -1.67135715912732E-02 Reduced forces (fred) 1.90432082333540E-02 1.48719704641563E-01 1.13121380035546E-01 -7.75602312120804E-02 -1.99653094482298E-01 -7.21675757377870E-02 1.28190040701234E-01 3.82231439417906E-02 8.33910334314475E-02 -2.64643594276415E-03 -2.36386166480511E-02 2.69451191435236E-01 1.18269434853014E-01 -5.34713939053484E-02 -4.16011567541601E-02 -1.22581960982059E-01 4.49709434279358E-02 4.15938403187324E-02 -8.93390662305750E-02 1.04572183093769E-01 5.11972226777289E-01 -2.06283938224717E-01 1.11442264747392E-01 5.03841839379947E-03 -2.37304731450918E-02 3.70298289001973E-02 -2.13005776219298E-01 2.96651415269331E-01 -3.34554977062400E-02 -3.91147610423948E-02 -3.36070371766752E-02 1.29575232506006E-01 -9.31701470242662E-02 4.12943576338036E-01 -6.37592606169267E-02 -7.62451583775447E-02 -1.56217743863099E-01 2.14659839768234E-01 3.41204414579583E-01 4.05906921628908E-01 -5.22313293823297E-02 -1.99543265704465E-01 8.79939087230549E-02 -4.47146520745421E-02 3.50677130917770E-02 5.35818681662037E-02 2.80646726111857E-02 2.93079072353593E-01 3.61448939691070E-01 1.17825558277998E-01 -1.26293826342929E+00 -1.89239255663923E+00 -1.27357894494665E+00 -1.23540545273788E+00 1.12576236415347E+00 -1.02321899838031E+00 1.49894595366993E+00 -6.67372265212609E-01 -7.00724900143515E-01 1.12770043750388E+00 -3.79426835291203E-01 -1.14508747311295E+00 1.36922416265232E+00 -1.99696588156645E-01 1.21147991842994E+00 -5.03300137562413E-01 -1.46874641079607E+00 -8.49257631451238E-01 1.28727712265058E+00 -2.14618264139022E+00 -1.36101667759243E+00 1.34743097425462E+00 2.01883765337529E+00 1.45450408304283E+00 -9.73705357220696E-01 6.38369869111058E-01 -5.70547903476197E-01 -1.21505234224468E+00 1.64711026477156E+00 1.13199286728275E+00 -1.40228644940065E+00 1.49339910731145E+00 -1.26292424777782E+00 -9.05046097630362E-01 1.30295010079107E+00 1.01009187691106E+00 1.39693751554081E+00 -2.06985110802909E+00 -1.26217174997757E+00 -1.10801226781091E+00 -8.49005999148505E-01 6.32928211786098E-01 -1.36788094220585E+00 1.72386933638319E+00 -8.80749086726128E-01 -1.52968136112895E-01 -1.59809892702575E+00 1.28449440060699E+00 5.90602125308520E-01 1.58614300922832E+00 1.41295532494974E+00 -8.71760510803195E-01 -3.95385117861572E-01 6.24142806151706E-01 1.65053277019099E-01 -1.92256093634342E+00 1.04421098083032E+00 -1.49524686407455E+00 5.03591363850457E-02 -2.95684597344398E-01 1.53802682309745E+00 2.14835898577028E+00 -1.15423582417877E-02 1.57503581073082E+00 3.72278837475959E-01 1.40753296420907E+00 -6.31324919813034E-01 -1.69078170568954E+00 -1.08198839212985E+00 2.69622089061287E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.33147E-04 2.57662E-04 (free atoms) 2.44436317473579E-06 -8.20658065981883E-06 -1.75670344569863E-06 9.26663231286904E-06 1.09032805833880E-05 1.39011385893667E-05 -1.92279348875685E-06 -1.26693417088745E-06 2.86710402127918E-06 5.48216990114552E-06 4.91664198788351E-06 -1.42318808574070E-05 -4.65267288970321E-07 3.39394987333216E-06 1.11316833823551E-05 1.19156063062786E-05 -5.23839708210084E-06 1.85185580707647E-06 3.59106771486395E-06 -8.69072384480139E-07 -2.21912374634626E-05 1.35536408639786E-05 -3.41233752930705E-06 9.56905635332577E-06 1.13584625754917E-05 4.85374045390528E-07 8.90578982214056E-06 -7.14695633058269E-06 1.16006915195998E-06 2.88912154771640E-06 2.13261819608628E-06 6.09590019531780E-08 1.03966699636056E-06 -1.23006961662325E-06 4.38116756776218E-06 1.10282398217459E-05 1.84518959196991E-05 -4.03689210235080E-06 -5.12983972614625E-06 -4.45880798996222E-06 3.02834556549155E-06 3.87280164621733E-06 -7.35474439717265E-07 2.31470587994832E-06 5.43603194087010E-06 3.14984671606854E-06 -7.38843889646850E-06 -5.56740455482494E-06 -4.87722588665134E-04 -3.22812393207706E-04 2.49952507893011E-04 4.35492607039923E-04 -1.83554542079785E-04 3.14200484222356E-04 1.71539697325967E-04 -1.77215734905354E-04 -2.63771513011912E-04 -5.72871152824226E-04 3.07515262797751E-04 -1.23395706561641E-04 -5.53210766577671E-04 -1.56448658392675E-04 -1.42652397575796E-05 5.03459020373881E-05 -4.06174960081650E-04 -3.93651683684425E-04 3.83697494090948E-04 2.60273084641318E-04 4.58940349912762E-04 4.85286775289995E-05 4.46090716731742E-05 -1.76127727909218E-04 -5.04998549833900E-04 2.14094346564806E-04 -3.81735131975750E-04 -7.54582189759443E-05 -2.57751746696097E-04 1.41476843778169E-04 -2.76901527158798E-04 2.87067785188441E-04 2.29412817204637E-05 6.33147295039098E-04 2.96753616407877E-04 -1.34285360408672E-04 -5.53573938531592E-04 3.97419374101304E-04 1.61183231678081E-04 -3.73903499349894E-04 1.97168427705284E-04 1.52042004064196E-04 8.42920662796694E-05 -3.99664869284791E-04 3.02681266033024E-04 4.61223210904586E-04 -1.90211727048736E-04 1.03227449268117E-04 5.14455184632964E-04 3.74053374980997E-05 5.36843049817305E-04 5.64251218064766E-04 -6.99441545746498E-05 -2.03445004286866E-04 -5.81495630707229E-04 5.43369295401297E-04 -5.35587872354235E-04 3.59893127692220E-04 -3.12268103033468E-04 8.15687397286552E-05 -3.59962848212862E-05 -2.34023786291814E-04 -3.02196012991612E-04 -2.08861784189259E-04 3.35637074833377E-04 -3.02183367202242E-04 -3.01269337552450E-04 2.05488035848123E-04 4.22755222451034E-04 1.85790063300327E-04 -3.95229939135266E-04 -4.11158594972004E-04 Kinetic energy of ions (ekin) [Ha]= 1.16551835665956E-01 Total energy (etotal) [Ha]= -1.23600850986045E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.42172E-02 Relative =-1.15025E-05 --- Iteration: (24/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0360819929 -1.236E+03 5.155E-06 1.339E+01 ETOT 2 -1236.0361894380 -1.074E-04 1.898E-06 2.043E-01 ETOT 3 -1236.0358361313 3.533E-04 1.722E-06 5.044E-01 ETOT 4 -1236.0362835882 -4.475E-04 1.223E-06 1.143E-02 ETOT 5 -1236.0363316809 -4.809E-05 7.781E-07 4.001E-03 ETOT 6 -1236.0363353473 -3.666E-06 7.820E-07 4.698E-04 ETOT 7 -1236.0363358036 -4.564E-07 5.490E-07 1.990E-04 ETOT 8 -1236.0363359443 -1.407E-07 4.710E-07 2.790E-05 ETOT 9 -1236.0363359716 -2.728E-08 2.384E-07 1.457E-05 ETOT 10 -1236.0363359823 -1.070E-08 3.960E-07 1.077E-06 ETOT 11 -1236.0363359835 -1.220E-09 1.561E-07 6.026E-07 ETOT 12 -1236.0363359839 -4.288E-10 2.366E-07 6.699E-08 At SCF step 12 vres2 = 6.70E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58925393E-02 sigma(3 2)= -6.14654558E-05 sigma(2 2)= 1.59414549E-02 sigma(3 1)= -5.29744037E-05 sigma(3 3)= 1.57718721E-02 sigma(2 1)= -1.20641808E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26005612 2 2.00000 5.24734286 3 2.00000 5.22968891 4 2.00000 5.25609244 5 2.00000 5.24619955 6 2.00000 5.23008088 7 2.00000 5.26073714 8 2.00000 5.23178168 9 2.00000 10.73307994 10 2.00000 10.75618988 11 2.00000 10.79149135 12 2.00000 10.77294986 13 2.00000 10.73008476 14 2.00000 10.76812408 15 2.00000 10.78378280 16 2.00000 10.75260277 17 2.00000 5.98827940 18 2.00000 5.97214048 19 2.00000 5.96449036 20 2.00000 5.96121742 21 2.00000 5.95973352 22 2.00000 5.94136667 23 2.00000 5.97128135 24 2.00000 5.95839391 25 2.00000 5.95867248 26 2.00000 5.96898802 27 2.00000 5.94828366 28 2.00000 5.94708276 29 2.00000 5.96609444 30 2.00000 5.99210763 31 2.00000 5.93278281 32 2.00000 5.97253577 33 2.00000 5.91824523 34 2.00000 5.95593542 35 2.00000 5.96617389 36 2.00000 5.94644389 37 2.00000 5.97100656 38 2.00000 5.94196581 39 2.00000 5.95608625 40 2.00000 5.93857907 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.48034498765302E-02 7.82659810757092E-02 2.63295644463056E-02 8.05616374265111E+00 -5.65782169726521E-02 -4.03802634134392E-02 1.02279907674003E-01 8.09367517706996E+00 1.51319270883582E-02 8.08091726523301E+00 8.00327709904048E+00 6.03318110733246E-02 9.80519533476671E-02 7.67849413590224E-02 8.09532291720291E+00 7.96994113052569E+00 6.60036009901838E-02 8.03503828185828E+00 -8.97219589584520E-02 8.05948513029834E+00 8.12764621447229E+00 8.05189389982256E+00 8.11858585507298E+00 8.01329748231118E+00 4.01319040821992E+00 4.08893318041673E+00 4.06269193494887E+00 1.21542818648191E+01 3.99521304662214E+00 4.08101370516173E+00 4.07689412085045E+00 1.21085825657725E+01 4.03919004569915E+00 1.21631637540246E+01 1.21108148686654E+01 3.99940049208474E+00 4.02006514837533E+00 4.07469145019334E+00 1.21644505037835E+01 1.21449771183175E+01 4.08270702594880E+00 1.21333654860125E+01 4.08111199502808E+00 1.20977553890445E+01 1.20769666255333E+01 1.21659099725226E+01 1.21455949062787E+01 1.21164087668051E+01 3.99980771327320E+00 4.50128031093616E+00 -2.13030988399790E-02 -2.72043841828432E-02 3.48332086572566E+00 3.49245321493502E+00 3.83380357359189E+00 -4.69995022934653E-02 3.29426110308774E+00 1.20148940311989E+01 3.54003700060814E+00 9.04075467242428E-02 8.00167637168691E+00 4.43037945295090E+00 3.64240844778824E+00 1.22858685306505E+01 5.36426846578843E-03 5.10403118931738E+00 3.99333111166482E+00 1.15844333571906E+01 1.01269906279611E-01 -7.07495551519226E-02 1.25146527851706E+01 4.61843474157393E+00 4.37665220029947E+00 8.15640869472796E+00 5.08315857937239E+00 1.21215588668918E+01 1.25425233678317E+01 -5.21265134687349E-02 8.14026300430234E+00 1.17104080498502E+01 3.15909361374507E+00 1.18802759015875E+01 8.03630089298667E+00 3.48867831460219E+00 4.02068307961677E+00 3.62356479993478E+00 8.15627913263139E+00 -9.82063782269799E-02 4.42813262647958E+00 1.15096340923967E+01 4.24445702016365E+00 -1.44555323665871E-02 1.31890190917712E+01 1.22100380299123E+01 4.46848832962760E+00 8.07254065125686E+00 8.07003315214701E+00 3.65955587518547E+00 1.13647996618189E+01 1.18746695924748E+01 8.02772767305363E-02 1.15507203807203E+01 3.96308481186064E+00 1.29975354020881E+01 8.00962088969215E+00 -2.59335749085907E-02 1.13365718101710E+01 1.12539704279881E+01 3.85155184392892E+00 8.03520484079466E+00 1.13491419066939E+01 1.21628803044446E+01 1.16423792250110E+01 8.11718843284731E+00 8.05041997836426E+00 1.26597111050986E+01 1.25909929051183E+01 1.23272241268401E+01 7.99569161224809E+00 1.32011537532518E+01 Reduced coordinates (xred) 1.53753810255402E-03 4.85162058651935E-03 1.63214023699794E-03 4.99392575484466E-01 -3.50722035858144E-03 -2.50312734310717E-03 6.34021702453941E-03 5.01717867328445E-01 9.38011227439573E-04 5.00927018649895E-01 4.96114191627691E-01 3.73990145657527E-03 6.07813086697020E-03 4.75981259177918E-03 5.01820008895449E-01 4.94047732242719E-01 4.09148936673545E-03 4.98083031809506E-01 -5.56176383612438E-03 4.99598464588054E-01 5.03823693923107E-01 4.99127892705518E-01 5.03262052382570E-01 4.96735343973739E-01 2.48773182608001E-01 2.53468392299611E-01 2.51841726857258E-01 7.53430332045200E-01 2.47658786079390E-01 2.52977472890521E-01 2.52722104468918E-01 7.50597483635244E-01 2.50384871041501E-01 7.53980910418133E-01 7.50735861593607E-01 2.47918361137826E-01 2.49199340057336E-01 2.52585563379693E-01 7.54060674595801E-01 7.52853541221668E-01 2.53082439951269E-01 7.52133749128607E-01 2.52983565769348E-01 7.49926319065589E-01 7.48637646878350E-01 7.54151145429783E-01 7.52891837206073E-01 7.51082621079666E-01 2.47943604323615E-01 2.79029329500220E-01 -1.32055525872371E-03 -1.68636933353447E-03 2.15927162597749E-01 2.16493266706053E-01 2.37653193464953E-01 -2.91344655428986E-03 2.04207559471465E-01 7.44789836215371E-01 2.19442932333229E-01 5.60426265454658E-03 4.96014964330272E-01 2.74634264652437E-01 2.25788823789318E-01 7.61587242213385E-01 3.32524999527687E-04 3.16393181967209E-01 2.47542127037289E-01 7.18106060723113E-01 6.27760816830206E-03 -4.38568575445470E-03 7.75769322139363E-01 2.86291601558554E-01 2.71303772381872E-01 5.05606647888672E-01 3.15099312233365E-01 7.51401870021032E-01 7.77496988371083E-01 -3.23126423987142E-03 5.04605794606366E-01 7.25915090954224E-01 1.95828678060796E-01 7.36445008999705E-01 4.98161299660481E-01 2.16259264858570E-01 2.49237644923522E-01 2.24620727145100E-01 5.05598616479287E-01 -6.08770349243601E-03 2.74494986393699E-01 7.13469337999614E-01 2.63109141092894E-01 -8.96082275529042E-04 8.17572534863343E-01 7.56886594327658E-01 2.76996591273436E-01 5.00407761723022E-01 5.00252324659118E-01 2.26851773625541E-01 7.04491213719180E-01 7.36097480171326E-01 4.97629855350341E-03 7.16016231036855E-01 2.45667192758320E-01 8.05702675211921E-01 4.96507436111427E-01 -1.60759328867107E-03 7.02741400782754E-01 6.97621033532954E-01 2.38753388882665E-01 4.98093356611592E-01 7.03520607000155E-01 7.53963339695850E-01 7.21698060227331E-01 5.03175427742530E-01 4.99036525963650E-01 7.84761325070088E-01 7.80501560749617E-01 7.64150829343875E-01 4.95643975789661E-01 8.18324748949725E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.23231E-01 5.75300E-02 (free atoms) -1.00908837559951E-02 -9.98888493581288E-03 -5.54260101951197E-03 -3.74506369692175E-03 1.00669823161178E-02 5.98568988422612E-03 -1.51653305082845E-02 -2.79375432191544E-03 -5.74288132389870E-03 -7.11420925880274E-03 -1.18466461097503E-04 -1.65533859544952E-02 -1.70132313353357E-02 2.56160635196355E-03 3.02790664002972E-03 -7.52620951618651E-04 -4.35509261788821E-03 -1.32181197672678E-03 -4.44651772342635E-03 -7.27756530053496E-03 -3.21745289171094E-02 3.07854615930241E-03 -9.26145319402424E-03 -2.32082620575633E-03 -7.50525542009806E-03 -5.42301390314414E-03 1.67359747325288E-02 -2.11072911710157E-02 2.54981827184132E-04 1.41972687339020E-03 -6.99786250214420E-03 -7.21983407247755E-03 1.09484580059846E-02 -2.89340516176540E-02 3.79981637152367E-03 6.55469187572079E-03 3.03145527312093E-03 -1.62290882855032E-02 -1.37286003475327E-02 -3.45987275720787E-02 -3.60275717588538E-03 1.35981854646962E-02 -1.85304383307886E-02 1.42991832476911E-04 -5.19505437789075E-03 -8.81040429298180E-03 -3.36032163210628E-03 -1.74935283327945E-02 3.90543567150961E-02 2.83301898652746E-02 4.01480855102507E-02 4.24343014999383E-02 7.91814557685751E-02 5.33582865068787E-02 -9.56498337922905E-02 7.25460224057865E-02 -8.24588182401992E-02 9.32859868078593E-02 5.04140008358907E-03 -7.79299828631576E-02 9.94129648366802E-02 7.18823107226432E-02 -8.55795765608555E-02 2.25146451325804E-02 -1.34533545447779E-02 7.01809469348484E-02 3.74157547020509E-02 2.80418077336498E-02 -8.59229498825666E-02 1.13807169396892E-01 7.45914169496995E-02 -9.47738620510419E-02 -3.39325915435618E-02 -9.32483431568731E-02 8.55374666611637E-02 -2.95833384712878E-02 5.37520322730627E-02 6.28854913776033E-02 -1.11591147974143E-01 -7.67102379133924E-02 7.94259286198449E-02 -1.20108673375274E-01 4.18408242207044E-02 5.61130347301747E-02 6.73793763627576E-03 -9.33323818536459E-02 -8.14871885415732E-02 1.17574307865182E-01 7.67441173300814E-02 8.64337710742993E-02 9.70589378583966E-02 2.62024697780119E-02 5.03465792531034E-02 -1.23230531468393E-01 6.03430545076252E-02 -5.68930923862979E-03 -1.14351566696916E-02 -8.65498447583069E-02 -8.73384819861781E-02 -1.22024648712548E-01 -9.16035039772933E-02 5.92339206324059E-02 9.82989682319886E-02 -7.43923352530601E-02 6.92568176459460E-02 3.94791625453532E-02 -3.53657918058519E-02 6.66980355149498E-02 -1.29192762600617E-02 4.81577733483536E-02 -7.54475406110112E-02 -1.13549250831832E-01 -3.97106936313474E-02 -7.96343708872041E-02 3.15965138063190E-02 -9.64366628722803E-02 -2.17800119898886E-02 1.14055328769193E-01 8.69521279808959E-02 4.02263133699769E-02 Reduced forces (fred) 1.62785383357954E-01 1.61139946006091E-01 8.94128258315735E-02 6.04150879491768E-02 -1.62399807114355E-01 -9.65607023157595E-02 2.44645979503479E-01 4.50686361371228E-02 9.26437327488464E-02 1.14765892610236E-01 1.91109210562059E-03 2.67037986328379E-01 2.74456177679660E-01 -4.13236424182190E-02 -4.88459638509359E-02 1.21412250002070E-02 7.02560289569421E-02 2.13233721209769E-02 7.17308919336090E-02 1.17401140079163E-01 5.19037098313768E-01 -4.96628767950543E-02 1.49405071458215E-01 3.74393950764498E-02 1.21074220088421E-01 8.74836553988009E-02 -2.69983494863387E-01 3.40501245282943E-01 -4.11334779897949E-03 -2.29029279235437E-02 1.12888995418366E-01 1.16469824218402E-01 -1.76619707131580E-01 4.66761960455679E-01 -6.12983540079748E-02 -1.05739799960390E-01 -4.89032101350194E-02 2.61806440544532E-01 2.21468755817698E-01 5.58144090023049E-01 5.81194097765411E-02 -2.19364912664663E-01 2.98931647654372E-01 -2.30673356562858E-03 8.38062293570606E-02 1.42128784262283E-01 5.42084576847356E-02 2.82204292983291E-01 -6.30021966697234E-01 -4.57020507751114E-01 -6.47665917961969E-01 -6.84546983616825E-01 -1.27734933270543E+00 -8.60771894154998E-01 1.54301597744123E+00 -1.17030701710389E+00 1.33021949940706E+00 -1.50488257437516E+00 -8.13274897533433E-02 1.25716066523124E+00 -1.60372252649084E+00 -1.15960006978468E+00 1.38056333963749E+00 -3.63204574316689E-01 2.17028511077738E-01 -1.13215379618521E+00 -6.03588161362176E-01 -4.52368348734593E-01 1.38610261242679E+00 -1.83592875977290E+00 -1.20330316917544E+00 1.52888486671218E+00 5.47398033345282E-01 1.50427530980796E+00 -1.37988402587962E+00 4.77236207502203E-01 -8.67123771457691E-01 -1.01446405182050E+00 1.80018006763112E+00 1.23748383076880E+00 -1.28129315048957E+00 1.93758415147665E+00 -6.74973052457730E-01 -9.05211286821419E-01 -1.08695906888383E-01 1.50563101578990E+00 1.31454524165151E+00 -1.89669995628568E+00 -1.23803037098936E+00 -1.39434314175349E+00 -1.56574753903077E+00 -4.22696286160741E-01 -8.12187257593658E-01 1.98794573315433E+00 -9.73449650054461E-01 9.17795118690247E-02 1.84471093637174E-01 1.39621563375774E+00 1.40893787063745E+00 1.96849252256924E+00 1.47774088696804E+00 -9.55557185188281E-01 -1.58575161643586E+00 1.20009159810885E+00 -1.11724581149290E+00 -6.36874902634586E-01 5.70518312972626E-01 -1.07596772919646E+00 2.08412800063424E-01 -7.76877604156301E-01 1.21711409216081E+00 1.83176803673778E+00 6.40609944827541E-01 1.28465572558413E+00 -5.09712601701586E-01 1.55570904541431E+00 3.51353527307105E-01 -1.83993204823908E+00 -1.40270523666975E+00 -6.48927883954515E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.86774E-04 2.55323E-04 (free atoms) 2.39916182519432E-06 -7.83725245496760E-06 -3.01727806852716E-06 8.53758995380954E-06 1.11494853068408E-05 1.03985477497372E-05 -2.69639351851111E-06 -1.31172981638910E-06 5.94346452113527E-07 4.54719715795881E-06 4.03596419465371E-06 -1.41440932531036E-05 -1.25492578960031E-06 3.43219249868487E-06 8.07554847231978E-06 1.11001040659192E-05 -3.90119647877100E-06 5.60283098366900E-07 5.25891088827350E-06 -2.20358356329289E-06 -2.35071200776928E-05 1.39741000042240E-05 -3.74996206898701E-06 6.70798692897592E-06 8.41485456106026E-06 3.31996801170795E-07 8.12415395481058E-06 -7.98989902012101E-06 1.38166758150180E-06 2.54592230673896E-06 2.57267254224379E-06 -1.39112462312824E-06 1.36671258401243E-06 -4.98288604722758E-06 3.68701444898529E-06 8.06285757193527E-06 1.45731182754830E-05 -4.79110010315956E-06 -7.97875805195383E-06 -6.66321706418767E-06 3.11189299976034E-06 4.92580112107192E-06 -5.02951424110288E-07 2.43597012713172E-06 3.54336933734162E-06 1.92790735141225E-06 -4.91932561757561E-06 -6.90772351902511E-06 -4.37849490284896E-04 -2.67969893160435E-04 3.86924357093342E-04 5.94984402723417E-04 6.38345308496700E-05 4.04599980510024E-04 -1.26851695632661E-04 1.16570408611364E-05 -4.12166100578394E-04 -3.66035481911553E-04 3.34971906496020E-04 -2.67004541451515E-04 -4.06725484902907E-04 7.79368718756107E-05 -2.43068685930823E-04 6.43593171928546E-05 -4.74561263923423E-04 -2.36453531076028E-04 4.98430594412075E-04 3.15798356677965E-04 1.64233376648896E-04 4.10520377016867E-04 2.57513964400976E-04 -2.98365846103177E-04 -6.86773690352178E-04 -8.54919642057949E-05 -1.55888850653762E-04 -1.53271221210051E-04 -1.09609256346414E-04 3.00500357795908E-04 -4.17130672768382E-04 3.93229854967757E-05 2.49710511810794E-04 3.00354182600546E-04 4.10525267744758E-04 4.99824640897252E-05 -6.16779220596700E-04 1.63736252536381E-04 -1.31385482641285E-04 3.13531219545077E-05 3.22487572905256E-04 2.50902746468624E-04 2.20194685953819E-04 -4.05374914660388E-04 4.35319009584808E-04 1.04957632397932E-04 -4.13959511436064E-06 1.06837888478745E-04 6.27503400938217E-04 -2.06455631510267E-04 3.46087299878004E-04 2.23963280270148E-04 -2.84033331897977E-04 -1.55022957999726E-05 -4.14178190037516E-04 3.37861581432759E-04 -4.59624715419457E-04 5.66891453071687E-04 -3.79572601629012E-04 3.03202881670274E-04 -1.86994897264882E-05 -1.47046028943022E-04 -4.48124540494952E-04 -4.85293495236297E-04 2.67623295013937E-04 -4.43648765144443E-04 -3.04185366591698E-04 -6.32141620130348E-05 4.23919582435987E-04 3.49815980433058E-04 -1.55930548542439E-04 -3.60882476755262E-04 Kinetic energy of ions (ekin) [Ha]= 1.14402240276936E-01 Total energy (etotal) [Ha]= -1.23603633598394E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78261E-02 Relative =-2.25126E-05 --- Iteration: (25/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0701799276 -1.236E+03 5.594E-06 1.474E+01 ETOT 2 -1236.0700973231 8.260E-05 2.391E-06 5.025E-01 ETOT 3 -1236.0692029199 8.944E-04 2.608E-06 1.277E+00 ETOT 4 -1236.0702985091 -1.096E-03 1.357E-06 2.233E-02 ETOT 5 -1236.0704249617 -1.265E-04 5.824E-07 2.797E-03 ETOT 6 -1236.0704279833 -3.022E-06 7.441E-07 8.100E-04 ETOT 7 -1236.0704286163 -6.330E-07 4.265E-07 1.387E-04 ETOT 8 -1236.0704287423 -1.260E-07 4.749E-07 3.987E-05 ETOT 9 -1236.0704287720 -2.972E-08 3.081E-07 1.680E-05 ETOT 10 -1236.0704287833 -1.125E-08 2.476E-07 1.724E-06 ETOT 11 -1236.0704287849 -1.617E-09 2.059E-07 4.524E-07 ETOT 12 -1236.0704287851 -2.749E-10 1.561E-07 1.915E-07 ETOT 13 -1236.0704287852 -9.072E-11 1.788E-07 3.898E-08 At SCF step 13 vres2 = 3.90E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58869585E-02 sigma(3 2)= -6.00271505E-05 sigma(2 2)= 1.59222121E-02 sigma(3 1)= -4.93540581E-05 sigma(3 3)= 1.57446897E-02 sigma(2 1)= -1.71385640E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25559725 2 2.00000 5.23800861 3 2.00000 5.22949004 4 2.00000 5.25508376 5 2.00000 5.24601431 6 2.00000 5.22926017 7 2.00000 5.25744504 8 2.00000 5.23766076 9 2.00000 10.72772101 10 2.00000 10.75548237 11 2.00000 10.79480124 12 2.00000 10.77167028 13 2.00000 10.73348040 14 2.00000 10.76502146 15 2.00000 10.78236603 16 2.00000 10.75525793 17 2.00000 5.98820427 18 2.00000 5.97737327 19 2.00000 5.94697634 20 2.00000 5.95597866 21 2.00000 5.95253406 22 2.00000 5.95109466 23 2.00000 5.96970791 24 2.00000 5.94506150 25 2.00000 5.95157850 26 2.00000 5.98018013 27 2.00000 5.94308185 28 2.00000 5.95195810 29 2.00000 5.96264566 30 2.00000 5.98099074 31 2.00000 5.93691506 32 2.00000 5.96725149 33 2.00000 5.93332404 34 2.00000 5.94576224 35 2.00000 5.96673131 36 2.00000 5.96048770 37 2.00000 5.95230149 38 2.00000 5.96372545 39 2.00000 5.94715395 40 2.00000 5.94737658 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.49627347774451E-02 7.74844945217877E-02 2.59595295106201E-02 8.05691050360234E+00 -5.54812112583090E-02 -3.94983379933627E-02 1.01915673376973E-01 8.09352787227261E+00 1.50739785850857E-02 8.08126712703845E+00 8.00361398605705E+00 5.89201383732612E-02 9.78098700646158E-02 7.71127461755220E-02 8.09598993941178E+00 7.97093894800926E+00 6.56505736173524E-02 8.03502948760256E+00 -8.92105135555739E-02 8.05918769981751E+00 8.12522062278767E+00 8.05321440617466E+00 8.11816205428837E+00 8.01380252358310E+00 4.01385109178980E+00 4.08892835707907E+00 4.06348445842250E+00 1.21534315189609E+01 3.99534557650349E+00 4.08123957842733E+00 4.07711755184692E+00 1.21083711107554E+01 4.03937002036937E+00 1.21624479843518E+01 1.21111477665210E+01 4.00007707327754E+00 4.02130300526597E+00 4.07415162469932E+00 1.21635647581578E+01 1.21441389997476E+01 4.08298670904470E+00 1.21339032793024E+01 4.08100206727253E+00 1.20979774379559E+01 1.20772081678571E+01 1.21660133217487E+01 1.21451971238661E+01 1.21156438103457E+01 3.96259383711879E+00 4.47960361654326E+00 2.16096210542202E-02 3.82559258599693E-02 3.50172091669416E+00 3.53642056481419E+00 3.81217126540824E+00 -3.52370265742557E-02 3.24691636218248E+00 1.19940873015814E+01 3.57301516024522E+00 5.80722602510439E-02 7.97470820800244E+00 4.44848886933023E+00 3.60933081289047E+00 1.22928961877944E+01 -4.36812343966928E-02 5.09135750122296E+00 4.04692995302518E+00 1.16175286093783E+01 1.00107506960963E-01 -1.66519185670540E-02 1.25487442093721E+01 4.58137398512856E+00 4.30285199437800E+00 8.13443519197559E+00 5.08162459573092E+00 1.21030925065120E+01 1.25402323461940E+01 -1.63098834985370E-02 8.09096529017821E+00 1.17013752822986E+01 3.19302884585411E+00 1.18872980587348E+01 8.08101231389806E+00 3.50210608511969E+00 3.95982571856990E+00 3.62531022089676E+00 8.13141942120491E+00 -7.38198785659797E-02 4.46612586001793E+00 1.15405328771941E+01 4.27026273277739E+00 -5.20792842710845E-02 1.32367356783970E+01 1.21997178970593E+01 4.47753273316113E+00 8.08230941058459E+00 8.13484451892615E+00 3.63016931205057E+00 1.13849018044655E+01 1.18748836614890E+01 4.36125953448235E-02 1.15588032010710E+01 3.93571819891432E+00 1.30166541399970E+01 7.97283445794777E+00 3.77061103885775E-02 1.12965439022424E+01 1.12929707341203E+01 3.84959139985963E+00 8.02713937144690E+00 1.12986411096213E+01 1.21030603685416E+01 1.16629000060486E+01 8.06663547424718E+00 8.02327882510370E+00 1.26399347784210E+01 1.26300130840580E+01 1.23718552541235E+01 7.99530519892783E+00 1.31707821304335E+01 Reduced coordinates (xred) 1.54741199532044E-03 4.80317710953251E-03 1.60920218540734E-03 4.99438866360200E-01 -3.43921820190896E-03 -2.44845777319941E-03 6.31763854804810E-03 5.01708736068893E-01 9.34419064566626E-04 5.00948706191715E-01 4.96135074876869E-01 3.65239344557328E-03 6.06312439514731E-03 4.78013284553734E-03 5.01861356855773E-01 4.94109585831959E-01 4.06960559493456E-03 4.98082486663435E-01 -5.53005990791215E-03 4.99580027205374E-01 5.03673334208837E-01 4.99209749416625E-01 5.03235781446170E-01 4.96766650917040E-01 2.48814137643187E-01 2.53468093306307E-01 2.51890854500547E-01 7.53377620056999E-01 2.47667001458433E-01 2.52991474521501E-01 2.52735954706368E-01 7.50584375775355E-01 2.50396027469915E-01 7.53936540657071E-01 7.50756497559161E-01 2.47960301648867E-01 2.49276073420813E-01 2.52552100201388E-01 7.54005768215626E-01 7.52801587189378E-01 2.53099777193416E-01 7.52167086332849E-01 2.52976751470792E-01 7.49940083629129E-01 7.48652619816717E-01 7.54157551932660E-01 7.52867179119437E-01 7.51035202284741E-01 2.45636757783477E-01 2.77685615471228E-01 1.33955622778331E-03 2.37144203532110E-03 2.17067761167458E-01 2.19218753525188E-01 2.36312230887403E-01 -2.18430384677625E-03 2.01272711961955E-01 7.43500050329307E-01 2.21487211546263E-01 3.59983442956057E-03 4.94343238041099E-01 2.75756847109185E-01 2.23738378216188E-01 7.62022878815721E-01 -2.70775084054171E-03 3.15607554224211E-01 2.50864659235613E-01 7.20157598372334E-01 6.20555233527475E-03 -1.03223379831933E-03 7.77882611376994E-01 2.83994246737838E-01 2.66728980199920E-01 5.04244535041607E-01 3.15004222303972E-01 7.50257161005115E-01 7.77354970503436E-01 -1.01103142716233E-03 5.01549884472414E-01 7.25355159801452E-01 1.97932285125394E-01 7.36880304663407E-01 5.00932910610281E-01 2.17091637327149E-01 2.45465165212182E-01 2.24728923837391E-01 5.04057590786208E-01 -4.57601166717151E-03 2.76850144425958E-01 7.15384719093175E-01 2.64708808340986E-01 -3.22833655475903E-03 8.20530432672970E-01 7.56246860840425E-01 2.77557243727708E-01 5.01013316182416E-01 5.04269908761232E-01 2.25030133460647E-01 7.05737323047359E-01 7.36110750069970E-01 2.70349598252401E-03 7.16517276025644E-01 2.43970767045273E-01 8.06887824380852E-01 4.94227086371954E-01 2.33735958949811E-03 7.00260115561868E-01 7.00038618868385E-01 2.38631863148565E-01 4.97593387192059E-01 7.00390119100489E-01 7.50255168808295E-01 7.22970120480906E-01 5.00041706408141E-01 4.97354076244231E-01 7.83535412709238E-01 7.82920377978143E-01 7.66917462981526E-01 4.95620022460338E-01 8.16442046037349E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22888E-01 5.56018E-02 (free atoms) -1.06345467583354E-02 -8.52527115260331E-03 -1.32698514776852E-03 -3.55576227845625E-03 9.93767979547626E-03 1.07166010132451E-02 -1.41290463774154E-02 -1.39214722885798E-03 -2.17707852962615E-03 -6.37381514591390E-03 9.93071430482012E-04 -1.48608203644678E-02 -1.82020960785801E-02 3.36134899115748E-03 6.93413057784774E-03 -7.83956833147441E-04 -4.11512259404646E-03 2.69394293439868E-03 -7.28095487682365E-03 -5.88408876535307E-03 -2.88987538452959E-02 1.78503010675242E-03 -9.05248990597521E-03 -2.69579021744184E-04 -2.28294442108554E-03 -5.39453412703605E-03 2.21639138062732E-02 -1.54492430471894E-02 9.26690373586009E-06 2.68778546831039E-03 -8.69579069848939E-03 -4.32080740624419E-03 1.34598822648841E-02 -1.96629588197698E-02 6.22565641182537E-03 1.13169472362622E-02 6.28524134110933E-03 -1.42073380207266E-02 -4.54562941010161E-03 -2.86318482940638E-02 -6.34109622789885E-03 1.45121697290408E-02 -2.26582813483857E-02 4.73110660977758E-04 -3.50957815058860E-03 -6.37200351777183E-03 -5.80170018147413E-03 -1.36074054308761E-02 8.05620723639791E-02 5.10088909522146E-02 -1.79079270542468E-02 -7.48251168065169E-02 6.31700993294311E-02 2.05517417709938E-03 -1.22729469556513E-01 5.66649931001505E-02 -2.91091354013569E-02 9.89599354064211E-02 -3.41272284370267E-02 -6.91562191053823E-02 1.07817871469435E-01 6.66177001632753E-02 -6.86161269733625E-02 5.54337344127990E-02 6.10702755249165E-02 8.29625541516609E-02 -4.03278521183486E-02 -9.92312441349663E-03 -8.95757045628280E-02 2.77527856325099E-02 4.08901908015565E-02 -7.75500713729555E-02 8.11964281502381E-02 -9.39869151166992E-02 8.65485794824491E-02 -4.91527524930937E-03 5.55746740631407E-02 2.28491740592134E-02 -4.02095561458446E-02 -7.19504750304080E-02 4.43113919765269E-02 -1.15965811826369E-01 -2.43209261110333E-02 4.98784370206414E-02 8.75342850146499E-02 -9.39913427915055E-02 -7.22638805815395E-02 1.09687027516218E-01 5.52243778075352E-02 8.06429765418346E-02 1.01887393735338E-01 7.36486005843510E-02 -8.99498133792847E-03 -1.22888036813462E-01 5.23996929410748E-02 -1.43605812231293E-02 -1.10475895495750E-01 -7.83173396918264E-02 -9.41365828975874E-02 -1.19192431742811E-01 -6.38015021191170E-02 5.74451290771723E-02 1.21175904643248E-01 -7.51726032845468E-02 8.70915912713947E-02 -8.06135177143011E-02 1.70232872248731E-02 1.71354001328764E-02 -1.62325240894354E-02 5.69710285766379E-02 -9.28695354206885E-03 -2.80916288861845E-02 -5.95222797603035E-02 -5.78376102199111E-03 7.90408446899099E-02 -8.43615040440721E-02 -6.72989401719539E-02 8.20618104576659E-02 8.32458911474391E-02 7.78309142256681E-02 Reduced forces (fred) 1.71555714321377E-01 1.37529037729975E-01 2.14068253299889E-02 5.73612915998925E-02 -1.60313908505199E-01 -1.72879407435341E-01 2.27928721274132E-01 2.24580151570691E-02 3.51204682974385E-02 1.02821910059553E-01 -1.60201541729983E-02 2.39733644598409E-01 2.93634854956048E-01 -5.42250309642461E-02 -1.11860876773894E-01 1.26467331014665E-02 6.63848504486882E-02 -4.34584862857035E-02 1.17455820470783E-01 9.49216806517234E-02 4.66192539427359E-01 -2.87959724103002E-02 1.46034091296780E-01 4.34882865178362E-03 3.68282889544260E-02 8.70242217769489E-02 -3.57546602746594E-01 2.49226035383947E-01 -1.49492999192153E-04 -4.33591545024887E-02 1.40279846313078E-01 6.97029424824631E-02 -2.17133815771125E-01 3.17201383627696E-01 -1.00431824422891E-01 -1.82564147882705E-01 -1.01393044053439E-01 2.29191716218710E-01 7.33297542632936E-02 4.61886839002272E-01 1.02294090916955E-01 -2.34109238578247E-01 3.65521703026061E-01 -7.63218586005843E-03 5.66162526972769E-02 1.02792685009622E-01 9.35925941677884E-02 2.19513648470707E-01 -1.29962133654450E+00 -8.22871620474979E-01 2.88889342218407E-01 1.20707319781739E+00 -1.01905532605032E+00 -3.31539163839568E-02 1.97986263980158E+00 -9.14115438036199E-01 4.69586398982473E-01 -1.59641428954545E+00 5.50537901178907E-01 1.11562296334729E+00 -1.73930985277312E+00 -1.07467176530116E+00 1.10691023739728E+00 -8.94252864818640E-01 -9.85181125210480E-01 -1.33834572952142E+00 6.50565899462279E-01 1.60079102169821E-01 1.44502857821107E+00 -4.47705865777634E-01 -6.59637505115116E-01 1.25103196143580E+00 -1.30985471672690E+00 1.51618989752148E+00 -1.39619522242207E+00 7.92928533433278E-02 -8.96526492735281E-01 -3.68601169984926E-01 6.48657557665920E-01 1.16069969130834E+00 -7.14828067040018E-01 1.87075181827920E+00 3.92343364202654E-01 -8.04635222051469E-01 -1.41209655047394E+00 1.51626132444088E+00 1.16575552626008E+00 -1.76946293856709E+00 -8.90875539693263E-01 -1.30092647670130E+00 -1.64363982874106E+00 -1.18809372596109E+00 1.45106367370687E-01 1.98242063495191E+00 -8.45307934320841E-01 2.31663824118605E-01 1.78218889791536E+00 1.26340947667094E+00 1.51860432698845E+00 1.92280340986911E+00 1.02924106871248E+00 -9.26700533371914E-01 -1.95480064661123E+00 1.21267882373734E+00 -1.40495504805963E+00 1.30045124909495E+00 -2.74618398538896E-01 -2.76426995600362E-01 2.61861866677047E-01 -9.19052379494031E-01 1.49816441168993E-01 4.53172059847593E-01 9.60208973110392E-01 9.33032009863610E-02 -1.27508100528254E+00 1.36091348473904E+00 1.08566147825921E+00 -1.32381499950017E+00 -1.34291650078314E+00 -1.25556249736780E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.40098E-04 2.61731E-04 (free atoms) -3.39798559778045E-07 -7.88690552460918E-06 -3.86498804551332E-06 5.40232391277027E-06 1.04361142984255E-05 8.05156657500947E-06 -5.36357215042883E-06 -1.63290247779583E-06 -1.38807917857733E-06 1.67037044781305E-06 2.68943489753762E-06 -1.40075186167305E-05 -4.67825527998564E-06 3.04678354339793E-06 5.84885580707898E-06 7.90126084563125E-06 -3.53756269254782E-06 -2.82959614665002E-07 3.39782649338223E-06 -3.55987347239185E-06 -2.46675314813330E-05 1.11107801383169E-05 -4.89442119794970E-06 3.68768328554730E-06 4.51970536968079E-06 -6.11024320758415E-07 8.13763261327525E-06 -9.06377440484721E-06 1.09240180006265E-06 1.96575722126984E-06 1.05788282969890E-06 -2.46187723535364E-06 2.60223703064960E-06 -8.80772118060932E-06 3.07735029479077E-06 6.13114816764340E-06 1.02718375762367E-05 -6.05253830243712E-06 -8.56976372317418E-06 -1.03891120755280E-05 1.86838848228355E-06 5.75858240505255E-06 -2.83914778561614E-06 1.80028729198824E-06 1.39372740610817E-06 -9.87969120636134E-08 -3.55262401517027E-06 -7.99594153086799E-06 -2.45358382750816E-04 -1.35225799454624E-04 4.00339976342408E-04 5.84766108265371E-04 2.57066100406939E-04 4.27026480162437E-04 -3.05750743180755E-04 1.94556604168549E-04 -4.94288860371224E-04 -3.87029337579694E-05 2.72081874041951E-04 -3.67375798604842E-04 -7.97939703746026E-05 2.44669076989692E-04 -3.83887473004507E-04 8.75319573053646E-05 -4.12852112773791E-04 -5.16171666582373E-06 4.82486822950662E-04 3.04724744231883E-04 -1.27772989454107E-04 5.91787334038107E-04 3.76893006216229E-04 -4.28582923155317E-04 -6.40098149394103E-04 -3.05183855700876E-04 1.05563665802422E-04 -1.89238069762882E-04 5.56674381822206E-05 3.74628790870265E-04 -5.50143227908936E-04 -1.78350211491632E-04 3.82300686746559E-04 -1.09090127165703E-04 4.17134030804045E-04 1.85295410228244E-04 -4.79985799425921E-04 -1.14607520502936E-04 -3.12177590818401E-04 3.58112041067292E-04 4.11229309564563E-04 3.67547588502717E-04 3.41245680130370E-04 -2.66367414830300E-04 4.53018042877494E-04 -2.52819163723080E-04 1.55884855176748E-04 7.06959572784902E-05 5.05300493269180E-04 -3.55549819640102E-04 4.12357435914280E-05 -1.66465655774174E-04 -4.21028905156908E-04 1.46625329577149E-04 -8.45327910354708E-05 5.11731877281715E-05 -2.00293790605063E-04 5.66055826850997E-04 -3.70555618484378E-04 4.05479309482464E-04 -3.35679624102384E-05 1.53224873495611E-06 -5.09998838864316E-04 -6.37437205717128E-04 1.10246884988219E-04 -5.16188912463559E-04 -1.74656232450657E-04 -2.91913763693867E-04 2.83689696439658E-04 5.16021822823246E-04 1.16739574204944E-04 -1.88733659119965E-04 Kinetic energy of ions (ekin) [Ha]= 1.20169110296910E-01 Total energy (etotal) [Ha]= -1.23607042878524E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-3.40928E-02 Relative =-2.75820E-05 --- Iteration: (26/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0923160620 -1.236E+03 2.238E-06 1.213E+01 ETOT 2 -1236.0922181035 9.796E-05 6.892E-07 3.817E-01 ETOT 3 -1236.0914498938 7.682E-04 1.684E-06 1.026E+00 ETOT 4 -1236.0924019593 -9.521E-04 5.644E-07 1.377E-02 ETOT 5 -1236.0924944327 -9.247E-05 2.203E-07 2.406E-03 ETOT 6 -1236.0924968083 -2.376E-06 2.349E-07 3.913E-04 ETOT 7 -1236.0924972155 -4.072E-07 1.275E-07 1.189E-04 ETOT 8 -1236.0924973413 -1.258E-07 1.638E-07 2.548E-05 ETOT 9 -1236.0924973601 -1.876E-08 7.695E-08 9.330E-06 ETOT 10 -1236.0924973689 -8.807E-09 7.418E-08 1.318E-06 ETOT 11 -1236.0924973700 -1.073E-09 7.828E-08 2.557E-07 ETOT 12 -1236.0924973702 -1.999E-10 3.940E-08 1.226E-07 ETOT 13 -1236.0924973702 -5.525E-11 4.772E-08 3.512E-08 At SCF step 13 vres2 = 3.51E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58833756E-02 sigma(3 2)= -5.42420901E-05 sigma(2 2)= 1.59064105E-02 sigma(3 1)= -4.98220955E-05 sigma(3 3)= 1.57312124E-02 sigma(2 1)= 5.14634898E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25814009 2 2.00000 5.23780263 3 2.00000 5.22967188 4 2.00000 5.25471682 5 2.00000 5.24470179 6 2.00000 5.22938836 7 2.00000 5.25737975 8 2.00000 5.23836384 9 2.00000 10.72830558 10 2.00000 10.75994201 11 2.00000 10.79586153 12 2.00000 10.77683637 13 2.00000 10.73434752 14 2.00000 10.76163820 15 2.00000 10.77578868 16 2.00000 10.75610175 17 2.00000 5.98375020 18 2.00000 5.98354796 19 2.00000 5.96109614 20 2.00000 5.95828409 21 2.00000 5.95120876 22 2.00000 5.94924012 23 2.00000 5.97446561 24 2.00000 5.95462586 25 2.00000 5.94664053 26 2.00000 5.98279906 27 2.00000 5.94373209 28 2.00000 5.95510721 29 2.00000 5.95622551 30 2.00000 5.97466191 31 2.00000 5.93658010 32 2.00000 5.97908957 33 2.00000 5.93444041 34 2.00000 5.96155087 35 2.00000 5.96190378 36 2.00000 5.94206949 37 2.00000 5.95367575 38 2.00000 5.95342722 39 2.00000 5.95720415 40 2.00000 5.94026427 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.47354901645746E-02 7.66885999707874E-02 2.55565668372030E-02 8.05724420743367E+00 -5.44909941129670E-02 -3.87699500984373E-02 1.01207193243918E-01 8.09334859657441E+00 1.48543112526427E-02 8.08125133932257E+00 8.00381498601999E+00 5.75303073499785E-02 9.71163022916700E-02 7.73942980677020E-02 8.09649268836432E+00 7.97152138269482E+00 6.52960884516743E-02 8.03498168993535E+00 -8.90423936597756E-02 8.05877315560386E+00 8.12271270817603E+00 8.05411605585022E+00 8.11760697083339E+00 8.01403501896829E+00 4.01409434929386E+00 4.08881097555258E+00 4.06431946147152E+00 1.21524691099381E+01 3.99543152698215E+00 4.08140685660599E+00 4.07710569741639E+00 1.21080901903254E+01 4.03971049310528E+00 1.21614022097885E+01 1.21114303387243E+01 4.00062672171827E+00 4.02211951589058E+00 4.07348094253285E+00 1.21627365510388E+01 1.21428992959024E+01 4.08308070364526E+00 1.21345172024935E+01 4.08054416547096E+00 1.20981154465029E+01 1.20772453710145E+01 1.21658902131402E+01 1.21448843814757E+01 1.21148095784989E+01 3.95073603672304E+00 4.47423515104523E+00 5.87648964285027E-02 8.97488374702311E-02 3.53473408580705E+00 3.57785851096751E+00 3.77265342495573E+00 -8.08818145975547E-03 3.19540333101350E+00 1.20071534444473E+01 3.59445337541653E+00 1.69323870032744E-02 7.98571757761199E+00 4.47931326834884E+00 3.56563095318734E+00 1.23033749221116E+01 -7.72061540889698E-02 5.10299884598421E+00 4.08982847625496E+00 1.16453783060370E+01 7.57153083887898E-02 4.76079116556987E-02 1.25900313864138E+01 4.53271815694287E+00 4.24863257042065E+00 8.09537192358779E+00 5.10427131253287E+00 1.20837112529393E+01 1.25536568554681E+01 2.27992447053180E-02 8.03023435872055E+00 1.16747380075519E+01 3.23555375109439E+00 1.18584578761543E+01 8.11972769914748E+00 3.52573739664784E+00 3.92468591973159E+00 3.60064329583419E+00 8.09384361446771E+00 -2.65839700135215E-02 4.51037848839250E+00 1.15831436100972E+01 4.31270615618973E+00 -6.77290153326471E-02 1.32796227003467E+01 1.21594741971677E+01 4.49966530066295E+00 8.08667984271256E+00 8.17109325080085E+00 3.58844591125745E+00 1.13730468105372E+01 1.18413764613200E+01 -3.92850430084533E-03 1.15800454466357E+01 3.94617825365355E+00 1.30077700396337E+01 7.96956213157114E+00 8.72775904616087E-02 1.12624606864741E+01 1.13350662898846E+01 3.84483825144687E+00 8.03551129054165E+00 1.12471421389210E+01 1.20353928633011E+01 1.16644286020086E+01 8.01395065035460E+00 8.01548873187413E+00 1.26013283523598E+01 1.26477308444062E+01 1.24304284914047E+01 8.01903952708908E+00 1.31634070214278E+01 Reduced coordinates (xred) 1.53332535605744E-03 4.75384049692943E-03 1.58422298020121E-03 4.99459552287286E-01 -3.37783574913144E-03 -2.40330582266584E-03 6.27372065739587E-03 5.01697622968972E-01 9.20802132438285E-04 5.00947727528875E-01 4.96147534639650E-01 3.56623937567388E-03 6.02013090501121E-03 4.79758593227438E-03 5.01892521700761E-01 4.94145690306367E-01 4.04763145618638E-03 4.98079523739531E-01 -5.51963834369935E-03 4.99554330073449E-01 5.03517871388442E-01 4.99265641671059E-01 5.03201372443939E-01 4.96781063045803E-01 2.48829216903656E-01 2.53460816956831E-01 2.51942615405180E-01 7.53317961398618E-01 2.47672329432425E-01 2.53001843908610E-01 2.52735219863485E-01 7.50566961832253E-01 2.50417132993822E-01 7.53871714262121E-01 7.50774013893845E-01 2.47994373740646E-01 2.49326688000750E-01 2.52510525364388E-01 7.53954428583090E-01 7.52724739335259E-01 2.53105603813524E-01 7.52205142744483E-01 2.52948366650509E-01 7.49948638624527E-01 7.48654925998813E-01 7.54149920567778E-01 7.52847792568617E-01 7.50983489186073E-01 2.44901706005934E-01 2.77352830302368E-01 3.64277017113489E-03 5.56343000499217E-03 2.19114210578721E-01 2.21787445437783E-01 2.33862564178585E-01 -5.01377317939652E-04 1.98079476803353E-01 7.44310005904429E-01 2.22816142515169E-01 1.04961972283377E-03 4.95025696543608E-01 2.77667617111559E-01 2.21029472813742E-01 7.62672443830241E-01 -4.78592309756769E-03 3.16329188159188E-01 2.53523890686779E-01 7.21883969904133E-01 4.69350724088377E-03 2.95116116983887E-03 7.80441957281073E-01 2.80978126394933E-01 2.63367978780845E-01 5.01823046746410E-01 3.16408066936638E-01 7.49055738783945E-01 7.78187140811190E-01 1.41329966671488E-03 4.97785241989833E-01 7.23703944947261E-01 2.00568356415472E-01 7.35092534017678E-01 5.03332834019015E-01 2.18556515885120E-01 2.43286888403958E-01 2.23199848755282E-01 5.01728308574248E-01 -1.64791055342751E-03 2.79593315339793E-01 7.18026110744034E-01 2.67339828663730E-01 -4.19844587107006E-03 8.23188951172655E-01 7.53752198917221E-01 2.78929216820596E-01 5.01284234379474E-01 5.06516927087475E-01 2.22443746534356E-01 7.05002445239590E-01 7.34033676226363E-01 -2.43523585576439E-04 7.17834059057930E-01 2.44619174133658E-01 8.06337108940721E-01 4.94024238521630E-01 5.41024016827609E-03 6.98147335155824E-01 7.02648075264891E-01 2.38337220797275E-01 4.98112353088487E-01 6.97197755534608E-01 7.46060535879007E-01 7.23064876433956E-01 4.96775833129850E-01 4.96871177082117E-01 7.81142243558657E-01 7.84018682115792E-01 7.70548352416589E-01 4.97091286904119E-01 8.15984871282901E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27474E-01 5.43356E-02 (free atoms) -8.55014470008693E-03 -5.62850431081544E-03 4.37068417805523E-04 -4.29162942918244E-04 1.17196569508299E-02 1.37313578082524E-02 -1.09461265830092E-02 5.33000794745284E-04 1.05103319623185E-03 -3.37283693523557E-03 3.80631174131396E-03 -1.48854052312309E-02 -1.62195286974069E-02 4.45591233282468E-03 9.42929458837944E-03 1.65224275199875E-03 -3.06122877284687E-03 4.78413518787038E-03 -7.91629413720397E-03 -3.67517265922861E-03 -2.61723170003453E-02 2.89854005935937E-03 -7.25641482078431E-03 1.38256743723377E-03 1.08670272047529E-02 -3.80032253092226E-03 2.35935700643088E-02 -1.00482865421058E-02 1.08488785062962E-03 1.77171044103604E-03 -8.66044974176635E-03 -4.89730257026359E-04 1.18484052969462E-02 -7.91328632186531E-03 1.08390532342146E-02 1.41213327271862E-02 1.20541402185223E-02 -9.44010427904163E-03 8.61350971606969E-04 -1.90628742021601E-02 -3.84607247700745E-03 1.07512983534083E-02 -2.21653798095761E-02 2.92358402768332E-03 -2.75974908136249E-03 -2.91133460560349E-03 -9.71335493357454E-03 -1.15179689995607E-02 8.87643050852135E-02 5.75411479153703E-02 -6.01916829928895E-02 -1.20577501474983E-01 2.59525426768899E-02 -5.35825585318612E-02 -1.07918945558279E-01 1.74381766522205E-02 4.08675265977415E-02 9.87998742979289E-02 -5.57402767559499E-02 -1.96804124702779E-02 1.06029885303270E-01 4.07273023496230E-02 -1.58130653338701E-02 9.56782994078378E-02 8.62917000835950E-02 7.80151859324710E-02 -9.27820993063920E-02 -4.12410114683971E-02 -9.19753117832538E-02 -8.73696134978516E-02 -1.08598989183162E-02 -2.35931615549180E-02 1.08189340431030E-01 -5.20741449285871E-02 7.10033689202496E-02 2.05168946957204E-02 4.36621498934469E-02 -3.47161580446875E-02 7.49586350762064E-02 -5.33753718450504E-02 -1.33652823365422E-02 -1.16594863233307E-01 -6.97730959901667E-02 2.93859059107605E-02 1.02048514038596E-01 -7.08282645649272E-02 -3.10306124216277E-02 4.42668278175810E-02 1.38942000542857E-03 3.88153368035795E-02 6.43390695137036E-02 8.48884855755938E-02 -6.45194058625605E-02 -9.12066859162607E-02 3.24015420319951E-02 -1.69960665435592E-02 -1.05762947249949E-01 -3.91204902555186E-02 -9.19715321220340E-02 -1.06253276690719E-01 1.07482182158665E-02 3.92420690520745E-02 1.19279910759816E-01 -7.39954652256266E-02 8.96149093183170E-02 -1.27473837787420E-01 6.66792174452135E-02 -3.70535855261882E-02 -3.00222074480463E-02 4.71972806227492E-02 5.90681837617050E-02 6.65322652822558E-02 -6.01976278563031E-02 6.78620078979366E-02 9.31466967480159E-02 -3.91737572168093E-02 -8.04470616797278E-02 -5.86478530966303E-03 6.30107196666660E-02 8.26337188313957E-02 Reduced forces (fred) 1.37930295940901E-01 9.07986113132699E-02 -7.05075508414775E-03 6.92322455349549E-03 -1.89060630931471E-01 -2.21513238968154E-01 1.76582096790207E-01 -8.59832902654906E-03 -1.69551890506011E-02 5.44103536204144E-02 -6.14031368284821E-02 2.40130245833503E-01 2.61652225983090E-01 -7.18824450710136E-02 -1.52112676300775E-01 -2.66538567174282E-02 4.93835140096841E-02 -7.71773116632199E-02 1.27705065984282E-01 5.92876109472340E-02 4.22209863802654E-01 -4.67590318301781E-02 1.17059942118938E-01 -2.23034746738225E-02 -1.75306071525800E-01 6.13065193336026E-02 -3.80609710761900E-01 1.62098208283835E-01 -1.75013298077293E-02 -2.85811005574209E-02 1.39709728637807E-01 7.90029194268167E-03 -1.91137589638561E-01 1.27656544131805E-01 -1.74854797521636E-01 -2.27804285244542E-01 -1.94456490033086E-01 1.52287057423477E-01 -1.38952495647850E-02 3.07520863379232E-01 6.20445540481200E-02 -1.73439142336322E-01 3.57570252202422E-01 -4.71630392573766E-02 4.45200661353821E-02 4.69654324949369E-02 1.56695116581281E-01 1.85807015959786E-01 -1.43193914241795E+00 -9.28249502100879E-01 9.71007736080268E-01 1.94514725137807E+00 -4.18664480825204E-01 8.64389833717680E-01 1.74094037242809E+00 -2.81311363804875E-01 -6.59271887871301E-01 -1.59383219569355E+00 8.99197983011645E-01 3.17482944614589E-01 -1.71046619343309E+00 -6.57009800769913E-01 2.55095189349406E-01 -1.54347518262597E+00 -1.39205126313859E+00 -1.25853515478407E+00 1.49675389882215E+00 6.65296917920026E-01 1.48373886273431E+00 1.40944008185946E+00 1.75191078541208E-01 3.80603120718908E-01 -1.74530236232739E+00 8.40056218089074E-01 -1.14542104625099E+00 -3.30977013422970E-01 -7.04354542228725E-01 5.60038469639716E-01 -1.20922710457543E+00 8.61047513554777E-01 2.15607736790023E-01 1.88089962861042E+00 1.12557437519610E+00 -4.74051240176256E-01 -1.64623900944385E+00 1.14259627586437E+00 5.00583522814413E-01 -7.14109161355101E-01 -2.24140197923226E-02 -6.26166115330073E-01 -1.03791306578672E+00 -1.36941471146067E+00 1.04082223830242E+00 1.47133944763422E+00 -5.22699256934116E-01 2.74179276540258E-01 1.70615996868672E+00 6.31088828033745E-01 1.48367788952171E+00 1.71406992661682E+00 -1.73389453787462E-01 -6.33050128102611E-01 -1.92421461484019E+00 1.19368932045694E+00 -1.44566102639956E+00 2.05639843388410E+00 -1.07566415750045E+00 5.97745675257010E-01 4.84316009068950E-01 -7.61383007218034E-01 -9.52883530364186E-01 -1.07329353617919E+00 9.71103638173008E-01 -1.09474484477566E+00 -1.50263555752928E+00 6.31948126676331E-01 1.29776599277296E+00 9.46102787457437E-02 -1.01648422523001E+00 -1.33304098268602E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.81121E-04 2.59035E-04 (free atoms) -3.51715330555062E-06 -7.72922531191596E-06 -3.43566358796890E-06 2.10141751047413E-06 9.50945356768725E-06 7.53932420528003E-06 -7.92532136026159E-06 -1.65661821990538E-06 -2.10516417616760E-06 -1.14473576686836E-06 1.76664247406663E-06 -1.34929372050192E-05 -8.45683519125521E-06 2.78945803443496E-06 5.12987146230887E-06 4.53411298586923E-06 -3.49335298080120E-06 4.80771785127001E-08 1.81546583659290E-07 -4.25646836139111E-06 -2.46804572006619E-05 7.49826215211944E-06 -5.88701941481578E-06 1.81684847483200E-06 1.70631130168983E-06 -1.50545251642208E-06 9.00706864704445E-06 -9.32126096551804E-06 6.88562034211439E-07 1.62041131270837E-06 -1.00788247444801E-06 -2.70099536388572E-06 4.13699700315638E-06 -1.04306067435640E-05 2.91421645104458E-06 5.58536062577869E-06 7.19188817307469E-06 -6.85709763328957E-06 -7.10280065060260E-06 -1.29237317446280E-05 8.61320308382727E-08 6.43504262668476E-06 -6.04223172990836E-06 1.15372072807676E-06 -7.08832449918725E-08 -1.65390146565764E-06 -3.11105778118893E-06 -8.10247458956542E-06 1.56282395667647E-05 2.70104496503618E-05 2.72675586137012E-04 3.09313892496983E-04 3.50735665583348E-04 3.34315042084403E-04 -4.84455904083926E-04 2.94900515226739E-04 -4.52017727374614E-04 2.40247638793861E-04 1.24697500500482E-04 -4.23957691979731E-04 2.35942215467978E-04 3.37954168836557E-04 -4.43696421448702E-04 1.59853864921557E-04 -1.84437428336936E-04 2.06909544370502E-04 2.87872287399641E-04 2.09183490451465E-04 -3.17983926123607E-04 5.52129728092046E-04 3.86370040062062E-04 -4.95595966928383E-04 -3.22387448486857E-04 -4.41399806915214E-04 2.99868756458198E-04 -1.61787849670063E-04 1.83612851719245E-04 3.44203281404110E-04 -5.40983253836309E-04 -3.11771645780476E-04 4.00963732844142E-04 -3.89760316080195E-04 2.76360949820219E-04 2.57453283289636E-04 -1.61061544096346E-04 -3.26237613419177E-04 -3.99707843687136E-04 5.28311779266855E-04 4.29752071051910E-04 4.51478078115902E-04 4.79275747228766E-04 -2.41881830103988E-05 3.30752423583885E-04 -4.90480125021690E-04 2.48921420385718E-04 1.52675737086310E-05 1.38469048591018E-04 -4.41190029092685E-04 -2.23943564696135E-04 -4.31520870388882E-04 -4.67822557531093E-04 2.48718670998657E-04 2.49867955150818E-04 -1.74168367413627E-04 9.32656024963736E-05 2.86004143458703E-04 -2.49312897104255E-04 3.60257908250042E-04 -6.02868151055097E-05 1.45108061559220E-04 -4.24719685299098E-04 -5.79855254968829E-04 -6.94046158144439E-05 -4.29401777223126E-04 4.60828753276339E-05 -4.24544168476648E-04 4.94404402907905E-05 5.81121253107683E-04 3.04039916454941E-04 4.77432922635826E-05 Kinetic energy of ions (ekin) [Ha]= 1.17711749738154E-01 Total energy (etotal) [Ha]= -1.23609249737022E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.20686E-02 Relative =-1.78537E-05 --- Iteration: (27/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1039848336 -1.236E+03 2.291E-06 1.107E+01 ETOT 2 -1236.1039561286 2.871E-05 1.180E-06 3.126E-01 ETOT 3 -1236.1035307982 4.253E-04 1.587E-06 7.148E-01 ETOT 4 -1236.1040762973 -5.455E-04 1.816E-06 1.755E-02 ETOT 5 -1236.1041494539 -7.316E-05 7.355E-07 2.177E-03 ETOT 6 -1236.1041513624 -1.908E-06 1.003E-06 7.551E-04 ETOT 7 -1236.1041518011 -4.388E-07 7.739E-07 1.479E-04 ETOT 8 -1236.1041518964 -9.530E-08 5.012E-07 4.440E-05 ETOT 9 -1236.1041519228 -2.634E-08 4.771E-07 1.373E-05 ETOT 10 -1236.1041519313 -8.540E-09 4.178E-07 2.085E-06 ETOT 11 -1236.1041519326 -1.290E-09 2.827E-07 5.078E-07 ETOT 12 -1236.1041519330 -3.911E-10 4.120E-07 8.670E-08 At SCF step 12 vres2 = 8.67E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58570158E-02 sigma(3 2)= -4.60345885E-05 sigma(2 2)= 1.59055212E-02 sigma(3 1)= -5.38501114E-05 sigma(3 3)= 1.57352624E-02 sigma(2 1)= 4.61891071E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25448800 2 2.00000 5.23370071 3 2.00000 5.23063201 4 2.00000 5.25527935 5 2.00000 5.23949579 6 2.00000 5.23364016 7 2.00000 5.24950029 8 2.00000 5.24012003 9 2.00000 10.72719769 10 2.00000 10.76196665 11 2.00000 10.79173279 12 2.00000 10.77750983 13 2.00000 10.73185139 14 2.00000 10.75710914 15 2.00000 10.77519850 16 2.00000 10.75703388 17 2.00000 5.99075079 18 2.00000 5.97826760 19 2.00000 5.95373502 20 2.00000 5.95877120 21 2.00000 5.95255830 22 2.00000 5.94063920 23 2.00000 5.95834903 24 2.00000 5.94808652 25 2.00000 5.94848934 26 2.00000 5.97712829 27 2.00000 5.94319270 28 2.00000 5.96459850 29 2.00000 5.97051659 30 2.00000 5.97011894 31 2.00000 5.94300743 32 2.00000 5.98509377 33 2.00000 5.92535821 34 2.00000 5.95418706 35 2.00000 5.95991581 36 2.00000 5.94470842 37 2.00000 5.95217493 38 2.00000 5.96225170 39 2.00000 5.95332755 40 2.00000 5.94325230 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.42593041163350E-02 7.59386494594045E-02 2.52723967930263E-02 8.05733078710444E+00 -5.35793205447716E-02 -3.79904731523067E-02 1.00330609104921E-01 8.09319654862863E+00 1.46529457498522E-02 8.08103817988508E+00 8.00396731455187E+00 5.62215509322574E-02 9.61185030263648E-02 7.76706377824091E-02 8.09701591370424E+00 7.97184577060644E+00 6.49519030211922E-02 8.03503910303826E+00 -8.91742042388421E-02 8.05833640614523E+00 8.12028453134754E+00 8.05471405860508E+00 8.11698465040541E+00 8.01416589327807E+00 4.01419235405013E+00 4.08862726657579E+00 4.06528587215191E+00 1.21515672667678E+01 3.99548328891034E+00 4.08156366068987E+00 4.07691597535204E+00 1.21078309116826E+01 4.04019741977000E+00 1.21603618630031E+01 1.21117306098112E+01 4.00119414540269E+00 4.02274138290058E+00 4.07278020517266E+00 1.21621441980277E+01 1.21415542533986E+01 4.08300393545087E+00 1.21351902878277E+01 4.07979362092655E+00 1.20982081821015E+01 1.20771939912081E+01 1.21656825414556E+01 1.21445749123099E+01 1.21140233154278E+01 3.96571948503214E+00 4.48500570647333E+00 7.61447382816226E-02 1.00118704359366E-01 3.57186804981083E+00 3.60328357323107E+00 3.71528008459145E+00 2.37430764710922E-02 3.15651281670756E+00 1.20421368293401E+01 3.59795466034531E+00 -2.67192781449024E-02 8.02189665109604E+00 4.51607970309755E+00 3.52059152860073E+00 1.23248669607787E+01 -8.05687200640799E-02 5.13273941009706E+00 4.10450441050511E+00 1.16593653074686E+01 3.65107217362416E-02 9.37740270513553E-02 1.26260182173845E+01 4.48225479174289E+00 4.23837450468063E+00 8.04615523059254E+00 5.14159834702256E+00 1.20707349365780E+01 1.25769549165378E+01 5.25307727822850E-02 7.98276863941095E+00 1.16390209531425E+01 3.27322159242294E+00 1.18093459955187E+01 8.13628450386210E+00 3.55359674177761E+00 3.92761340975063E+00 3.56006269821292E+00 8.05147785246748E+00 3.18424772873913E-02 4.55207627422831E+00 1.16308284928172E+01 4.36611788222315E+00 -5.69169208731643E-02 1.33028861631138E+01 1.21016218720549E+01 4.52731701723828E+00 8.08536292532632E+00 8.16253832864436E+00 3.54193130623203E+00 1.13401130915263E+01 1.17885794874112E+01 -4.99519161613951E-02 1.16085469352707E+01 3.98569178994448E+00 1.29818204665143E+01 7.99148757844704E+00 9.49069390803181E-02 1.12466813228216E+01 1.13650223157703E+01 3.83753403683853E+00 8.05616098375874E+00 1.12136971725615E+01 1.19870893175479E+01 1.16490190828857E+01 7.98075511880256E+00 8.03249540016922E+00 1.25550259447257E+01 1.26399011721161E+01 1.24880795047450E+01 8.05611318221882E+00 1.31803307888863E+01 Reduced coordinates (xred) 1.50380711578370E-03 4.70735190393044E-03 1.56660759715163E-03 4.99464919264194E-01 -3.32132212481024E-03 -2.35498691901719E-03 6.21938218752531E-03 5.01688197686957E-01 9.08319710250176E-04 5.00934514013872E-01 4.96156977314884E-01 3.48511102985000E-03 5.95827844510164E-03 4.81471592196235E-03 5.01924955854088E-01 4.94165798750015E-01 4.02629578649751E-03 4.98083082713534E-01 -5.52780913399841E-03 4.99527256463235E-01 5.03367351423996E-01 4.99302711192662E-01 5.03162795496991E-01 4.96789175797817E-01 2.48835292108829E-01 2.53449429042932E-01 2.52002522121834E-01 7.53262057149665E-01 2.47675538096432E-01 2.53011564018305E-01 2.52723459205016E-01 7.50550889439321E-01 2.50447317032892E-01 7.53807224329053E-01 7.50792627362514E-01 2.48029547699891E-01 2.49365236840825E-01 2.52467087439562E-01 7.53917709282780E-01 7.52641361655564E-01 2.53100845039058E-01 7.52246866551160E-01 2.52901841234068E-01 7.49954387200511E-01 7.48651741022110E-01 7.54137047232435E-01 7.52828608921326E-01 7.50934749618128E-01 2.45830513199997E-01 2.78020484981004E-01 4.72012711940442E-03 6.20624644947173E-03 2.21416103454063E-01 2.23363516596619E-01 2.30306055010707E-01 1.47180674171865E-03 1.95668697340376E-01 7.46478586787203E-01 2.23033183249934E-01 -1.65629815308069E-03 4.97268396824162E-01 2.79946727259647E-01 2.18237529283155E-01 7.64004711257424E-01 -4.99436479962203E-03 3.18172772448574E-01 2.54433635428438E-01 7.22751008471295E-01 2.26325878459096E-03 5.81294700290128E-03 7.82672740663347E-01 2.77849958855163E-01 2.62732092764493E-01 4.98772159021574E-01 3.18721928035353E-01 7.48251351453329E-01 7.79631361546152E-01 3.25632382234844E-03 4.94842895164414E-01 7.21489884712143E-01 2.02903343748763E-01 7.32048143493732E-01 5.04359171816055E-01 2.20283485514848E-01 2.43468360234350E-01 2.20684302918807E-01 4.99102102395538E-01 1.97387953501582E-03 2.82178114423544E-01 7.20982043264019E-01 2.70650761792321E-01 -3.52821623436141E-03 8.24631027197553E-01 7.50165998020775E-01 2.80643315788571E-01 5.01202600144344E-01 5.05986617036032E-01 2.19560358219109E-01 7.02960920851244E-01 7.30760850894065E-01 -3.09646338618416E-03 7.19600834444982E-01 2.47068574032317E-01 8.04728523940864E-01 4.95383372438688E-01 5.88317495183753E-03 6.97169190060261E-01 7.04505015788476E-01 2.37884440707189E-01 4.99392404463815E-01 6.95124539495210E-01 7.43066253129881E-01 7.22109657586921E-01 4.94718079275049E-01 4.97925401419110E-01 7.78272009122243E-01 7.83533329492005E-01 7.74122074221533E-01 4.99389441299846E-01 8.17033956689795E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25147E-01 5.27585E-02 (free atoms) -5.44774714397712E-03 -3.97691891005518E-03 -5.35772164639650E-04 4.23798083410699E-03 1.25496884538834E-02 1.54887951309445E-02 -6.92192066916899E-03 8.59850219759395E-04 3.66907690919269E-03 6.38206484642238E-04 5.82529119033347E-03 -1.62570869487801E-02 -1.20786565287481E-02 4.24921256442940E-03 1.01316454172681E-02 5.58638684367142E-03 -3.41450547259505E-03 4.18546125348695E-03 -6.49427627359295E-03 -3.21841906490602E-03 -2.54362959074987E-02 5.60898917363144E-03 -6.15981940177956E-03 2.14775446553242E-03 2.20761490076483E-02 -3.55911245242684E-03 1.92508845577642E-02 -6.63096682886648E-03 1.37806502494283E-03 -3.87306236062219E-04 -6.95538695028762E-03 1.72653066263543E-03 8.65721099632960E-03 1.29293602652341E-03 1.35776250832335E-02 1.50331055357677E-02 1.98432003085230E-02 -6.21993213650900E-03 2.54869628666033E-03 -1.15978323393723E-02 -3.93624288743667E-04 2.51248725067376E-03 -1.75293708074669E-02 4.47543883920361E-03 -3.30825936358386E-03 1.60758702191135E-03 -1.58652190014097E-02 -1.08764756534910E-02 8.08489517113513E-02 4.71818340884769E-02 -6.89323518493797E-02 -1.15029873333044E-01 -2.12845171170105E-02 -8.30328751496951E-02 -2.35162896217309E-02 -3.37939131828015E-02 8.37300181558351E-02 7.33367912588864E-02 -6.11569647571036E-02 4.58469904875329E-02 7.55069876138995E-02 -3.53058140539870E-03 4.39513130024806E-02 1.16485652508285E-01 8.80282473023304E-02 4.74410479497760E-02 -1.02114422004969E-01 -5.58001815722721E-02 -5.96848934365315E-02 -1.19825235964268E-01 -5.73104631570266E-02 4.43431022808404E-02 1.01253829212925E-01 3.11672530680992E-02 2.77102990411620E-02 4.16993432644906E-02 1.79790267479169E-02 -7.16607620338815E-02 1.25146900668181E-01 -1.73873186114313E-02 -6.16463289318419E-02 -6.81626524326697E-02 -7.70652050033162E-02 -5.08303006901304E-03 1.08766499574223E-01 -2.18641931921071E-02 3.35361757558100E-02 -5.97838763229902E-02 -5.34272346494673E-02 -2.63113832158468E-02 -2.39184698204757E-02 8.03434876771182E-02 -8.87221029429413E-02 -6.26110243200373E-03 2.33222172187835E-03 -1.57216055853385E-02 -1.05466033060392E-01 2.98847319183046E-02 -6.60216560074157E-02 -3.76041915475994E-02 7.65967465604512E-02 5.81208362400315E-03 7.57694720046829E-02 -6.43321049725511E-02 8.83302308275022E-02 -1.23498304172308E-01 8.77455337114236E-02 -6.56897166893664E-02 -6.26228987266342E-02 1.68649956583194E-02 8.67723280332835E-02 8.99006277025404E-02 -4.63790674083475E-02 8.41299852207749E-02 6.92577995224336E-02 2.40062888724926E-02 -7.16707353732288E-02 -9.74047837619924E-02 9.36722639202620E-03 6.57499453759148E-02 Reduced forces (fred) 8.78826501933143E-02 6.41553589369426E-02 8.64303655877223E-03 -6.83667904046464E-02 -2.02450637167887E-01 -2.49864086646093E-01 1.11663907438690E-01 -1.38710395480273E-02 -5.91892747627682E-02 -1.02954993612226E-02 -9.39731625613830E-02 2.62258112890113E-01 1.94851985319239E-01 -6.85479798396372E-02 -1.63442947434311E-01 -9.01191754778276E-02 5.50825473540899E-02 -6.75195484512394E-02 1.04765179977543E-01 5.19192960652246E-02 4.10336426484798E-01 -9.04837945772340E-02 9.93697466922774E-02 -3.46474146848374E-02 -3.56130787567770E-01 5.74153363562593E-02 -3.10553832398828E-01 1.06970261809785E-01 -2.22308420948989E-02 6.24799528355059E-03 1.12203782987076E-01 -2.78522637454220E-02 -1.39657481438229E-01 -2.08575474481985E-02 -2.19033234125962E-01 -2.42512936118864E-01 -3.20109025867283E-01 1.00339480840866E-01 -4.11153782086237E-02 1.87095365394962E-01 6.34991763769666E-03 -4.05312567434851E-02 2.82782501108679E-01 -7.21974452140533E-02 5.33685930559442E-02 -2.59334738136922E-02 2.55936528420320E-01 1.75458493195414E-01 -1.30424925275766E+00 -7.61133824880404E-01 1.11201155348757E+00 1.85565332838283E+00 3.43360241011895E-01 1.33948014261149E+00 3.79363028432056E-01 5.45160884383339E-01 -1.35072640153726E+00 -1.18306364120263E+00 9.86579589431832E-01 -7.39600227570507E-01 -1.21807308677304E+00 5.69550756357529E-02 -7.09019299914499E-01 -1.87913784934813E+00 -1.42006511321917E+00 -7.65315443537760E-01 1.64730223183663E+00 9.00164363036011E-01 9.62832244794431E-01 1.93301176032397E+00 9.24528112802393E-01 -7.15339615301687E-01 -1.63341921316796E+00 -5.02787799521587E-01 -4.47020475258094E-01 -6.72690692235175E-01 -2.90036317168332E-01 1.15602606287859E+00 -2.01886045800760E+00 2.80490925687967E-01 9.94473975762375E-01 1.09959481996361E+00 1.24321013336131E+00 8.19990615700736E-02 -1.75461305053420E+00 3.52711532176256E-01 -5.41003083454002E-01 9.64429029328638E-01 8.61884160443511E-01 4.24453269608325E-01 3.85850969371099E-01 -1.29609514469578E+00 1.43125834060966E+00 1.01003636973979E-01 -3.76232266917315E-02 2.53619767514556E-01 1.70137017114865E+00 -4.82098264087194E-01 1.06505642547998E+00 6.06628010485713E-01 -1.23565299673651E+00 -9.37600990874301E-02 -1.22230746536786E+00 1.03780071432883E+00 -1.42493668890090E+00 1.99226542242176E+00 -1.41550439867829E+00 1.05970160518407E+00 1.01022792678045E+00 -2.72064850805430E-01 -1.39980471733888E+00 -1.45027021404188E+00 7.48183652731783E-01 -1.35717864036700E+00 -1.11726165105109E+00 -3.87267659761593E-01 1.15618695204432E+00 1.57132669932644E+00 -1.51111396791267E-01 -1.06067320985875E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 6.04310E-04 2.46890E-04 (free atoms) -5.15277998746774E-06 -6.86842208921284E-06 -2.19376477969863E-06 6.21298927430809E-07 9.12546044216263E-06 8.39259258479873E-06 -8.72293453089255E-06 -1.12620738580934E-06 -1.43659200608662E-06 -2.23427661078880E-06 1.81874160170906E-06 -1.27916652236954E-05 -1.05272563502296E-05 2.90977674301110E-06 5.66728347428756E-06 2.84645142859539E-06 -3.22827228835348E-06 1.21833301707687E-06 -2.30914235816628E-06 -4.06317190817602E-06 -2.35028998241604E-05 5.22393896418028E-06 -6.11087126150479E-06 1.26229767533750E-06 1.91656489640112E-06 -1.86043561019170E-06 1.01634349536276E-05 -8.23320857544259E-06 5.25671929259238E-07 1.43408599425957E-06 -2.41638692457210E-06 -2.11623892048032E-06 5.11675243771734E-06 -9.11314609967384E-06 3.52460607411299E-06 5.99548041383693E-06 6.21300177687707E-06 -6.56790904439805E-06 -4.62779788563327E-06 -1.27054546230289E-05 -1.01348019794022E-06 6.48473974628023E-06 -8.29485510576874E-06 1.04422028324861E-06 -6.97712255585811E-07 -1.95835691559176E-06 -3.48018855489532E-06 -7.46629728169957E-06 2.40538084539893E-04 1.64351204022742E-04 5.62356469242636E-05 -8.20483230468820E-05 3.31192593613091E-04 1.29336697149401E-04 -6.04309867396138E-04 2.77333035632545E-04 -2.53944769512466E-04 4.13531939001366E-04 -4.82230930507748E-05 -3.74539173860775E-04 4.32927151476257E-04 3.48439251444550E-04 -3.80311504224346E-04 3.01816806493322E-04 9.10437032164684E-05 3.43395098771092E-04 -9.79970041772117E-06 5.50888928675677E-05 -4.37833569776103E-04 2.48396586923329E-04 2.71791422905430E-04 -4.34134051223176E-04 6.60236282772353E-05 -4.63093571894918E-04 3.94243983156776E-04 -7.53365071058398E-05 2.45176695030488E-04 1.89396583285649E-04 -2.75693679447107E-04 -3.57351412222564E-04 2.81759035935497E-04 -5.50357189160767E-04 3.65977746944523E-05 2.62012201549633E-04 1.62656126320865E-04 -4.19918140133758E-04 -3.79795383284795E-04 5.25785025574856E-04 3.34002318959598E-04 4.32789403742550E-04 5.13252102430224E-04 2.02022868679279E-04 9.71869957264193E-05 -5.85305388318301E-04 2.64476162605689E-04 -3.36955952454285E-05 -2.12548026330337E-04 -4.23885303727001E-04 -3.87883609786106E-04 -5.65586699875190E-04 -3.51881021699182E-04 2.80584484342828E-04 4.77576689816033E-04 -3.07712824875725E-04 2.96989595576013E-04 -1.13291839414154E-04 -3.46302553860468E-05 1.87993023829561E-04 -9.91681354594606E-05 2.28910536080794E-04 -1.85721602318873E-04 -2.93872213743479E-04 -2.04925813289054E-04 -1.71727625172916E-04 2.62636013802855E-04 -4.22267973778481E-04 -1.72204696882091E-04 4.51157908842726E-04 3.81312536040185E-04 2.47621028132505E-04 Kinetic energy of ions (ekin) [Ha]= 1.06948875402139E-01 Total energy (etotal) [Ha]= -1.23610415193300E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16546E-02 Relative =-9.42851E-06 --- Iteration: (28/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1076651476 -1.236E+03 4.721E-06 1.097E+01 ETOT 2 -1236.1075635425 1.016E-04 2.221E-06 4.027E-01 ETOT 3 -1236.1068783879 6.852E-04 3.284E-06 1.048E+00 ETOT 4 -1236.1077338553 -8.555E-04 2.471E-06 1.430E-02 ETOT 5 -1236.1078174417 -8.359E-05 2.473E-06 2.168E-03 ETOT 6 -1236.1078193094 -1.868E-06 1.405E-06 5.552E-04 ETOT 7 -1236.1078197469 -4.375E-07 1.359E-06 1.162E-04 ETOT 8 -1236.1078198838 -1.369E-07 1.136E-06 2.650E-05 ETOT 9 -1236.1078199048 -2.105E-08 1.270E-06 9.722E-06 ETOT 10 -1236.1078199122 -7.351E-09 8.592E-07 1.494E-06 ETOT 11 -1236.1078199134 -1.221E-09 9.642E-07 3.780E-07 ETOT 12 -1236.1078199135 -1.398E-10 6.186E-07 9.937E-08 At SCF step 12 vres2 = 9.94E-08 < tolvrs= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58171400E-02 sigma(3 2)= -3.96884482E-05 sigma(2 2)= 1.59198586E-02 sigma(3 1)= -5.92997932E-05 sigma(3 3)= 1.57379819E-02 sigma(2 1)= 8.29285547E-06 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25546180 2 2.00000 5.22974511 3 2.00000 5.23511669 4 2.00000 5.25668713 5 2.00000 5.24144111 6 2.00000 5.23489439 7 2.00000 5.25171196 8 2.00000 5.24198913 9 2.00000 10.72827140 10 2.00000 10.76185501 11 2.00000 10.78451534 12 2.00000 10.77513802 13 2.00000 10.73139311 14 2.00000 10.75717917 15 2.00000 10.77545817 16 2.00000 10.75516156 17 2.00000 5.98457535 18 2.00000 5.98748075 19 2.00000 5.94209979 20 2.00000 5.96265150 21 2.00000 5.93618615 22 2.00000 5.93573748 23 2.00000 5.96377145 24 2.00000 5.94935984 25 2.00000 5.94411869 26 2.00000 5.97746305 27 2.00000 5.94768386 28 2.00000 5.95442121 29 2.00000 5.95754402 30 2.00000 5.97776042 31 2.00000 5.94019001 32 2.00000 5.97286207 33 2.00000 5.93233341 34 2.00000 5.96162432 35 2.00000 5.95874763 36 2.00000 5.95608595 37 2.00000 5.95321871 38 2.00000 5.95321638 39 2.00000 5.94264889 40 2.00000 5.94133204 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.37049341670810E-02 7.53149155529448E-02 2.51178138812633E-02 8.05736846721916E+00 -5.26659020245345E-02 -3.70914315814776E-02 9.94626063377393E-02 8.09312335509725E+00 1.45669928514254E-02 8.08080448400041E+00 8.00417873434033E+00 5.49719743052394E-02 9.50108510216241E-02 7.79762534163043E-02 8.09762614505918E+00 7.97209067298054E+00 6.46504339940036E-02 8.03522535653877E+00 -8.95042221314088E-02 8.05796052122223E+00 8.11801212821120E+00 8.05516084364305E+00 8.11638479658108E+00 8.01428747850336E+00 4.01447766227314E+00 4.08843888843054E+00 4.06635214846225E+00 1.21508224682230E+01 3.99553666136800E+00 4.08169367380484E+00 4.07662242003148E+00 1.21076669425413E+01 4.04073384359282E+00 1.21595795805685E+01 1.21121352599391E+01 4.00182581780104E+00 4.02336211624595E+00 4.07216736072397E+00 1.21618109914617E+01 1.21403582049778E+01 4.08287800760567E+00 1.21358141504428E+01 4.07888519444980E+00 1.20983242905595E+01 1.20771058285634E+01 1.21654985417571E+01 1.21441883437647E+01 1.21133163190426E+01 3.99884365363102E+00 4.50710539184978E+00 7.00120258133554E-02 7.33391728608547E-02 3.60097260452967E+00 3.60372585039739E+00 3.65179145147651E+00 4.73784256667536E-02 3.14461437711101E+00 1.20898598322475E+01 3.58480875680637E+00 -5.79754477688806E-02 8.07230300790725E+00 4.54900111863775E+00 3.48956865234247E+00 1.23637382834103E+01 -5.89974134456761E-02 5.17167786573843E+00 4.08786853617141E+00 1.16563960846105E+01 -1.18514055664308E-02 9.72872290403646E-02 1.26443896709949E+01 4.44589134669823E+00 4.26183729607609E+00 8.00275320920880E+00 5.18312010916423E+00 1.20686439515181E+01 1.26026921944742E+01 6.06785613624478E-02 7.97509562283113E+00 1.16032677251073E+01 3.29190555828149E+00 1.17483864383222E+01 8.12704725408637E+00 3.57813983695776E+00 3.95721714499576E+00 3.51665966780744E+00 8.01788453781075E+00 7.85730351014497E-02 4.57717895218442E+00 1.16697014908457E+01 4.41535657667577E+00 -2.73244415967913E-02 1.32990600994920E+01 1.20424131195040E+01 4.55256053318409E+00 8.07994072366348E+00 8.12858364553478E+00 3.50366885051205E+00 1.12954700885800E+01 1.17282591213450E+01 -7.43047086406817E-02 1.16361623435043E+01 4.04169359161676E+00 1.29462274746586E+01 8.02896005068634E+00 6.46192225787778E-02 1.12555346353969E+01 1.13726648946505E+01 3.82500462435498E+00 8.08129339775781E+00 1.12099978184573E+01 1.19766184205524E+01 1.16234434393508E+01 7.97960512532002E+00 8.06801593463470E+00 1.25168747576041E+01 1.26132899050298E+01 1.25206600731733E+01 8.09530203429711E+00 1.32129312270543E+01 Reduced coordinates (xred) 1.46944234297460E-03 4.66868733703307E-03 1.55702517543116E-03 4.99467255012341E-01 -3.26470033286460E-03 -2.29925633807740E-03 6.16557566729091E-03 5.01683660501850E-01 9.02991586258798E-04 5.00920027467489E-01 4.96170082990990E-01 3.40765117302908E-03 5.88961633680070E-03 4.83366069312076E-03 5.01962783412927E-01 4.94180979974137E-01 4.00760805884875E-03 4.98094628359611E-01 -5.54826657386552E-03 4.99503955777477E-01 5.03226487696414E-01 4.99330406897210E-01 5.03125611229663E-01 4.96796712729878E-01 2.48852978046311E-01 2.53437751692505E-01 2.52068619397139E-01 7.53215887921307E-01 2.47678846595358E-01 2.53019623385816E-01 2.52705262039186E-01 7.50540725175735E-01 2.50480569345406E-01 7.53758731516316E-01 7.50817711171138E-01 2.48068704365017E-01 2.49403715406298E-01 2.52429097897966E-01 7.53897054180614E-01 7.52567219952347E-01 2.53093038912849E-01 7.52285539096560E-01 2.52845528893312E-01 7.49961584633901E-01 7.48646275918417E-01 7.54125641297023E-01 7.52804645969786E-01 7.50890923703346E-01 2.47883843345187E-01 2.79390419747736E-01 4.33996713605907E-03 4.54621325842490E-03 2.23220262232815E-01 2.23390932863247E-01 2.26370465688285E-01 2.93693559018118E-03 1.94931126384251E-01 7.49436882334947E-01 2.22218283399944E-01 -3.59383313212534E-03 5.00393030477705E-01 2.81987488969613E-01 2.16314455898793E-01 7.66414301049980E-01 -3.65718364084077E-03 3.20586523741288E-01 2.53402396194191E-01 7.22566949668908E-01 -7.34655369229521E-04 6.03072646289413E-03 7.83811566514827E-01 2.75595829587880E-01 2.64186524948015E-01 4.96081716283263E-01 3.21295815607275E-01 7.48121733629298E-01 7.81226786605176E-01 3.76139611898121E-03 4.94367253452808E-01 7.19273582114440E-01 2.04061541884802E-01 7.28269328757431E-01 5.03786565039026E-01 2.21804884521113E-01 2.45303462655340E-01 2.17993797632368E-01 4.97019690411200E-01 4.87065452197862E-03 2.83734201339911E-01 7.23391736912557E-01 2.73703013362880E-01 -1.69381155827977E-03 8.24393853795040E-01 7.46495713705290E-01 2.82208133094322E-01 5.00866483930758E-01 5.03881804225677E-01 2.17188511405072E-01 7.00193551054538E-01 7.27021658900671E-01 -4.60606574097289E-03 7.21312682699481E-01 2.50540063051442E-01 8.02522154204616E-01 4.97706249060755E-01 4.00567329814471E-03 6.97717996999864E-01 7.04978770701140E-01 2.37107756447863E-01 5.00950334684212E-01 6.94895220673901E-01 7.42417173942166E-01 7.20524252063579E-01 4.94646792465920E-01 5.00127279602815E-01 7.75907059724113E-01 7.81883726823581E-01 7.76141707200439E-01 5.01818714387488E-01 8.19054821371639E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34697E-01 5.55488E-02 (free atoms) -1.80161832047351E-03 -2.73624165702011E-03 -2.10590078653975E-03 9.12858838614750E-03 1.33705688032214E-02 1.74248897977322E-02 -2.81540367515857E-03 1.50877498119740E-03 5.92701565423169E-03 4.75893742033570E-03 8.09498177463174E-03 -1.71691805635142E-02 -6.50468003116392E-03 4.68859465526954E-03 1.03877221453966E-02 1.02015340248859E-02 -3.54960150546438E-03 2.30245108175242E-03 -3.18752262625819E-03 -2.57096149615590E-03 -2.43738019313380E-02 9.31430515635669E-03 -3.89130704738189E-03 3.32083685440934E-03 2.62816995163379E-02 -2.68826904756861E-03 1.25996686848189E-02 -5.28234137234667E-03 2.39314618136003E-03 -1.15044440219809E-03 -2.80726528476515E-03 3.80952245074786E-03 5.94299793471417E-03 5.44538301830646E-03 1.35498968521292E-02 1.56134816344281E-02 2.85316110840613E-02 -3.88289443944317E-03 2.34691909600056E-03 -6.53493891422465E-03 2.97114172225459E-03 -4.60148743897769E-03 -1.01846826710799E-02 6.00333640153722E-03 -3.43243782168732E-03 6.88728636703685E-03 -1.86927005599920E-02 -1.02316719317838E-02 4.83323631620065E-02 2.30278986670820E-02 -6.71107791990647E-02 -1.07561507675650E-01 -5.09223061119981E-02 -8.22108026667458E-02 8.45539310458115E-02 -6.63821859989463E-02 9.24714360125453E-02 1.05218171433950E-02 -4.94115478641983E-02 7.99897524934076E-02 -7.52837831303699E-03 -4.26890542097047E-02 7.61069067107671E-02 9.79599493279529E-02 8.25290980927835E-02 -2.83895067187241E-03 -8.12127511395602E-02 -5.27120415344464E-02 1.51217173265873E-02 -1.16013215567010E-01 -7.71813443420826E-02 8.12192846308488E-02 1.19852429909473E-01 8.53420441843765E-02 -2.74460713606654E-02 4.78353152864659E-02 -8.76566849622153E-03 -7.75162207258450E-02 1.24793821749532E-01 3.15989370106654E-02 -8.02085841965090E-02 3.01757224437676E-02 -7.03442427154678E-02 -3.48708842328957E-02 1.02256620580143E-01 3.38468493244924E-02 7.70910944052683E-02 -1.13379154178465E-01 -8.04794377749822E-02 -7.28374167544313E-02 -1.04983387633536E-01 4.87329474861721E-02 -8.72745978931958E-02 8.16221063387729E-02 -2.33669178165340E-02 -1.16873794693387E-02 -9.34939843687142E-02 8.32456725075273E-02 -6.30746295480674E-03 5.94086964792705E-02 9.42260587071164E-02 -2.76735355043851E-02 -7.94228914945013E-03 -3.13432099211493E-02 5.54707380322543E-02 -1.10376441831205E-01 7.70465039573626E-02 -7.12070192156136E-02 -9.22630494381894E-02 -2.25376323124280E-02 8.86642652178916E-02 9.37375956252973E-02 -1.57291287343750E-02 8.59906244802687E-02 6.96962953692839E-03 6.53055284855378E-02 -4.03434892914738E-02 -1.34696731411997E-01 -5.14148086599048E-02 2.46063168195589E-02 Reduced forces (fred) 2.90635722355591E-02 4.41408461209746E-02 3.39722342601581E-02 -1.47261706297344E-01 -2.15693017675800E-01 -2.81097021260277E-01 4.54178818872823E-02 -2.43394453502837E-02 -9.56141740181562E-02 -7.67708231586367E-02 -1.30587641610299E-01 2.76971938985336E-01 1.04933012617925E-01 -7.56360589244387E-02 -1.67573958093579E-01 -1.64570385234460E-01 5.72619064699561E-02 -3.71429689479207E-02 5.14208770237116E-02 4.14745589058673E-02 3.93196352988056E-01 -1.50257675368590E-01 6.27742747601499E-02 -5.35714921988950E-02 -4.23974414384058E-01 4.33669555669779E-02 -2.03256914521775E-01 8.52143366347041E-02 -3.86060555234193E-02 1.85588832031254E-02 4.52865939810746E-02 -6.14549317533556E-02 -9.58719989736491E-02 -8.78445122945028E-02 -2.18585924372000E-01 -2.51875520011092E-01 -4.60269819814306E-01 6.26385631969747E-02 -3.78603236337529E-02 1.05421146660307E-01 -4.79302364355033E-02 7.42308518147156E-02 1.64298540452997E-01 -9.68453746155185E-02 5.53718306708025E-02 -1.11105189462520E-01 3.01549249821247E-01 1.65056567698415E-01 -7.79694073995129E-01 -3.71484342015334E-01 1.08262607949282E+00 1.73517421119212E+00 8.21474840297103E-01 1.32621853069316E+00 -1.36401770276434E+00 1.07087246838588E+00 -1.49174230176020E+00 -1.69737168589645E-01 7.97103401038061E-01 -1.29038871512232E+00 1.21447236870938E-01 6.88656635310727E-01 -1.22775093685325E+00 -1.58028258878739E+00 -1.33135324874180E+00 4.57977402802314E-02 1.31011803797196E+00 8.50346718508906E-01 -2.43942414912535E-01 1.87151653188401E+00 1.24508368450323E+00 -1.31022343576563E+00 -1.93345045101769E+00 -1.37673148507449E+00 4.42757974043780E-01 -7.71675734776914E-01 1.41407109728958E-01 1.25048588532394E+00 -2.01316461525310E+00 -5.09751692653184E-01 1.29391889181860E+00 -4.86792501518369E-01 1.13478807152636E+00 5.62534500955906E-01 -1.64959616863468E+00 -5.46014846268840E-01 -1.24362777926068E+00 1.82902405022521E+00 1.29828828152437E+00 1.17500776898048E+00 1.69358417115732E+00 -7.86156270404610E-01 1.40790729721910E+00 -1.31672172548286E+00 3.76953373622842E-01 1.88539933009917E-01 1.50823797549760E+00 -1.34291297370041E+00 1.01751521466521E-01 -9.58376656100991E-01 -1.52004774406743E+00 4.46427408627604E-01 1.28124415581028E-01 5.05626322337906E-01 -8.94849804444971E-01 1.78058451882422E+00 -1.24290844948422E+00 1.14870631761111E+00 1.48838062510100E+00 3.63575401785748E-01 -1.43032530674737E+00 -1.51216789410058E+00 2.53741130393128E-01 -1.38719433398428E+00 -1.12433543331401E-01 -1.05350390976372E+00 6.50818157171651E-01 2.17291761456854E+00 8.29419854629285E-01 -3.96947265805082E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.76583E-04 2.31901E-04 (free atoms) -5.26365000480579E-06 -5.58102111881307E-06 -1.31185696744790E-06 9.70909978902122E-07 9.23927624847215E-06 9.59110089488646E-06 -7.98664686434815E-06 -4.44624216813040E-07 -1.00550621206591E-07 -1.75366514597566E-06 2.60151327661815E-06 -1.24950872163620E-05 -1.07062311712290E-05 3.09928932510001E-06 6.44955545259895E-06 2.82939056797698E-06 -2.93405235197320E-06 2.14180804614577E-06 -3.64887769066759E-06 -3.49360439036553E-06 -2.20684130719429E-05 4.43531231144513E-06 -5.73753883875409E-06 1.30550124768308E-06 4.56424814030940E-06 -1.86592079532726E-06 1.04684567022742E-05 -6.60222584647949E-06 5.67174774148587E-07 9.91564188728245E-07 -3.05451368293178E-06 -1.12156000700167E-06 5.15944202388715E-06 -6.07426941583012E-06 4.62613649613458E-06 6.57963099808182E-06 6.99389516254432E-06 -5.51208969626613E-06 -2.37914567038286E-06 -1.07012056268749E-05 -1.04049220574801E-06 5.21332099283964E-06 -9.03626865576315E-06 1.38777521188677E-06 -1.04438000729132E-06 -1.29293297843635E-06 -4.72093133573811E-06 -6.74446285472394E-06 3.72916794372436E-04 2.39604942943725E-04 -1.42471270130091E-04 -3.69069421226267E-04 2.02040479316752E-04 -1.09472252593135E-04 -5.35906543700660E-04 1.41610006134226E-04 1.94935239204800E-05 4.78565671200230E-04 -1.87554878472884E-04 -1.85695715453345E-04 5.02816376807114E-04 2.56492556274784E-04 -1.86423513707132E-04 4.67022597139813E-04 2.90990809948899E-04 3.73606633058535E-04 -2.70985401795084E-04 -9.94938103491732E-05 -4.65062289968768E-04 -1.35161645387349E-04 6.78316706941288E-05 -2.28278393440998E-04 3.23999498076666E-04 -3.02071771909405E-04 3.67262710401765E-04 4.01440719342061E-05 2.28740264370230E-04 -3.28397625307387E-05 1.09386455286243E-04 -3.07431521864922E-04 6.44122738271175E-05 -5.76583498494905E-04 -1.78178270061087E-04 1.87881584777317E-04 3.82962514270027E-04 -3.74239518876436E-04 -2.20996878900882E-04 2.89551740115735E-04 1.26541160002270E-04 2.72732373590286E-04 3.58260726631799E-04 3.44198064272107E-04 -1.51091303087514E-04 -4.78458134120955E-04 2.03530722270087E-04 -6.44282488696319E-05 -4.13004963932357E-04 -2.63024266217827E-04 -4.44166090119185E-04 -5.29929440461771E-04 -8.90626450763142E-05 2.27091421530642E-04 5.47584471107740E-04 -3.70037368090140E-04 4.17608947554001E-04 -4.08436784345496E-04 1.89663661231310E-04 -2.87248172375929E-05 -1.84656493643210E-04 2.22423612609029E-04 8.87091618270969E-05 3.92202315262166E-05 -2.66101230104235E-04 1.05347957084213E-04 3.76164653842173E-04 -2.70139910370351E-04 -3.08735254059488E-04 1.26052898991537E-04 3.23787083596409E-04 3.48214781492484E-04 Kinetic energy of ions (ekin) [Ha]= 9.43647181349212E-02 Total energy (etotal) [Ha]= -1.23610781991354E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-3.66798E-03 Relative =-2.96737E-06 --- Iteration: (29/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1176927451 -1.236E+03 5.726E-06 8.958E+00 ETOT 2 -1236.1176131301 7.962E-05 3.002E-06 2.476E-01 ETOT 3 -1236.1170480002 5.651E-04 2.212E-06 7.009E-01 ETOT 4 -1236.1177510945 -7.031E-04 2.412E-06 8.482E-03 ETOT 5 -1236.1178166358 -6.554E-05 1.238E-06 1.321E-03 ETOT 6 -1236.1178181158 -1.480E-06 1.422E-06 4.506E-04 ETOT 7 -1236.1178184697 -3.539E-07 9.134E-07 7.809E-05 ETOT 8 -1236.1178185581 -8.845E-08 9.351E-07 2.452E-05 ETOT 9 -1236.1178185776 -1.949E-08 7.017E-07 8.432E-06 ETOT 10 -1236.1178185821 -4.507E-09 6.352E-07 1.050E-06 ETOT 11 -1236.1178185459 3.626E-08 3.849E-07 5.594E-07 ETOT 12 -1236.1178179151 6.308E-07 4.714E-07 7.588E-07 ETOT 13 -1236.1178060139 1.190E-05 2.301E-07 9.674E-06 ETOT 14 -1236.1176814120 1.246E-04 2.682E-06 1.134E-04 ETOT 15 -1236.1176819500 -5.380E-07 2.138E-06 1.659E-04 ETOT 16 -1236.1178136174 -1.317E-04 1.793E-07 2.581E-05 ETOT 17 -1236.1178096915 3.926E-06 4.451E-07 4.649E-06 ETOT 18 -1236.1177922267 1.746E-05 3.214E-07 2.677E-05 ETOT 19 -1236.1177751824 1.704E-05 5.258E-07 1.527E-04 ETOT 20 -1236.1177703251 4.857E-06 5.094E-07 1.952E-04 ETOT 21 -1236.1177978061 -2.748E-05 2.855E-07 2.316E-05 ETOT 22 -1236.1177812124 1.659E-05 1.377E-06 2.797E-05 ETOT 23 -1236.1178106687 -2.946E-05 3.513E-07 7.771E-06 ETOT 24 -1236.1178164748 -5.806E-06 3.248E-08 3.911E-06 ETOT 25 -1236.1178139682 2.507E-06 7.875E-08 7.401E-06 ETOT 26 -1236.1178174415 -3.473E-06 3.762E-08 7.938E-06 ETOT 27 -1236.1178184411 -9.996E-07 1.818E-08 1.955E-06 ETOT 28 -1236.1178184961 -5.496E-08 1.183E-08 1.375E-06 ETOT 29 -1236.1178178933 6.028E-07 1.593E-08 1.132E-06 ETOT 30 -1236.1178167806 1.113E-06 2.514E-08 2.507E-06 ETOT 31 -1236.1177868874 2.989E-05 1.095E-06 1.461E-05 ETOT 32 -1236.1176811396 1.057E-04 3.063E-06 9.489E-05 ETOT 33 -1236.1177222379 -4.110E-05 2.946E-06 3.530E-05 ETOT 34 -1236.1177734934 -5.126E-05 1.623E-06 6.580E-05 ETOT 35 -1236.1178095217 -3.603E-05 1.902E-07 8.840E-06 ETOT 36 -1236.1178117771 -2.255E-06 1.625E-07 8.690E-06 ETOT 37 -1236.1178108688 9.083E-07 1.112E-07 7.656E-06 ETOT 38 -1236.1177809713 2.990E-05 8.320E-07 3.625E-05 ETOT 39 -1236.1177511147 2.986E-05 1.308E-06 6.237E-05 ETOT 40 -1236.1178015200 -5.041E-05 2.197E-07 2.852E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57900592E-02 sigma(3 2)= -3.74546741E-05 sigma(2 2)= 1.59291039E-02 sigma(3 1)= -6.55877979E-05 sigma(3 3)= 1.57298028E-02 sigma(2 1)= 9.12280850E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 2.852E-05 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25335086 2 2.00000 5.23570823 3 2.00000 5.23536492 4 2.00000 5.25786895 5 2.00000 5.24438115 6 2.00000 5.23620029 7 2.00000 5.24345085 8 2.00000 5.24316194 9 2.00000 10.72857582 10 2.00000 10.76234452 11 2.00000 10.77936943 12 2.00000 10.77269441 13 2.00000 10.73024959 14 2.00000 10.75855898 15 2.00000 10.77670226 16 2.00000 10.75200648 17 2.00000 5.97382478 18 2.00000 5.97181025 19 2.00000 5.94293667 20 2.00000 5.96318251 21 2.00000 5.93492153 22 2.00000 5.93492922 23 2.00000 5.95706342 24 2.00000 5.95338192 25 2.00000 5.95700385 26 2.00000 5.96692254 27 2.00000 5.95087356 28 2.00000 5.94944958 29 2.00000 5.96806603 30 2.00000 5.97290689 31 2.00000 5.93695973 32 2.00000 5.96692377 33 2.00000 5.92239612 34 2.00000 5.95229595 35 2.00000 5.97658547 36 2.00000 5.94103672 37 2.00000 5.94343664 38 2.00000 5.94829556 39 2.00000 5.95435777 40 2.00000 5.93472223 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.32065741153738E-02 7.48224452356419E-02 2.50100253995367E-02 8.05752496910022E+00 -5.17314652950772E-02 -3.60722529733294E-02 9.87332797320516E-02 8.09310762378527E+00 1.46328356256108E-02 8.08068744685588E+00 8.00448761720719E+00 5.37225334889850E-02 9.39772567921190E-02 7.82904956474291E-02 8.09830582479476E+00 7.97241164872003E+00 6.43650925507975E-02 8.03546746464749E+00 -8.99039797769756E-02 8.05763768526715E+00 8.11587084873315E+00 8.05560112106736E+00 8.11583714263766E+00 8.01442699352761E+00 4.01510520367819E+00 4.08825408241672E+00 4.06737956349236E+00 1.21502468215985E+01 3.99559672386517E+00 4.08176197352762E+00 4.07630507261545E+00 1.21076065996812E+01 4.04122930817478E+00 1.21591470091199E+01 1.21126558371104E+01 4.00251007160231E+00 4.02414016193309E+00 4.07167778723340E+00 1.21616683688936E+01 1.21394140122733E+01 4.08279583700972E+00 1.21362329520263E+01 4.07798636719540E+00 1.20984857371439E+01 1.20769851152067E+01 1.21654239548599E+01 1.21436307260427E+01 1.21126744228569E+01 4.04030284390663E+00 4.53292669506208E+00 4.76504842556045E-02 2.63048201141125E-02 3.61227614567418E+00 3.58138912271245E+00 3.60809877585132E+00 5.20650776979374E-02 3.16041152149166E+00 1.21378499635802E+01 3.56044368465074E+00 -6.38584212355715E-02 8.12245992645746E+00 4.56737821435250E+00 3.48330682585930E+00 1.24182714802067E+01 -2.23705580743001E-02 5.20746073670877E+00 4.05030733014609E+00 1.16394665453988E+01 -5.65017362575121E-02 6.67416979738856E-02 1.26395845515233E+01 4.43659911305469E+00 4.30317440429596E+00 7.98574087621066E+00 5.21505088910291E+00 1.20787637509648E+01 1.26227029694119E+01 4.59628202761372E-02 8.00464593046820E+00 1.15775346487695E+01 3.28610404718837E+00 1.16940292958198E+01 8.10064884984988E+00 3.59117305873308E+00 4.00420591260464E+00 3.48521479443764E+00 8.00727847668731E+00 8.97528253105384E-02 4.57738450622877E+00 1.16853749675353E+01 4.43777002754951E+00 1.19226919812572E-02 1.32726679024963E+01 1.20059302452307E+01 4.56802316169230E+00 8.07247727555240E+00 8.07993733585789E+00 3.48932645298847E+00 1.12512798735025E+01 1.16825935993189E+01 -6.77644451766579E-02 1.16539652195768E+01 4.09520868416603E+00 1.29078129928963E+01 8.07500936795785E+00 1.32195822112190E-02 1.12846140550679E+01 1.13592773523228E+01 3.80060273810989E+00 8.10064570628055E+00 1.12314390049269E+01 1.19949333638531E+01 1.15957988368648E+01 8.00182471021940E+00 8.10772833093766E+00 1.25009979626516E+01 1.25781541213042E+01 1.25132900845433E+01 8.12087059893810E+00 1.32499737451848E+01 Reduced coordinates (xred) 1.43854956103883E-03 4.63815965314235E-03 1.55034348806525E-03 4.99476956388821E-01 -3.20677564564897E-03 -2.23607859662868E-03 6.12036552712761E-03 5.01682685335424E-01 9.07073106151874E-04 5.00912772465865E-01 4.96189230294264E-01 3.33019973496541E-03 5.82554498711528E-03 4.85314021738820E-03 5.02004915999167E-01 4.94200876901054E-01 3.98992006208414E-03 4.98109636370350E-01 -5.57304710298166E-03 4.99483943537879E-01 5.03093752177682E-01 4.99357699202068E-01 5.03091662774540E-01 4.96805361110112E-01 2.48891878635785E-01 2.53426295774508E-01 2.52132307705169E-01 7.53180204231211E-01 2.47682569802347E-01 2.53023857209203E-01 2.52685590027981E-01 7.50536984589361E-01 2.50511282640412E-01 7.53731916896269E-01 7.50849981167456E-01 2.48111120492472E-01 2.49451945587804E-01 2.52398749785123E-01 7.53888213167216E-01 7.52508690503152E-01 2.53087945249556E-01 7.52311500138079E-01 2.52789811597607E-01 7.49971592527002E-01 7.48638793032514E-01 7.54121017738730E-01 7.52770079871179E-01 7.50851133277079E-01 2.50453852157151E-01 2.80991053439587E-01 2.95380019766796E-03 1.63060636353440E-03 2.23920956099595E-01 2.22006304109064E-01 2.23662005618792E-01 3.22745590518687E-03 1.95910373687255E-01 7.52411736874852E-01 2.20707919841760E-01 -3.95851207422325E-03 5.03502201732573E-01 2.83126664568828E-01 2.15926292282144E-01 7.69794752896234E-01 -1.38672586216244E-03 3.22804663871372E-01 2.51074019064022E-01 7.21517506477487E-01 -3.50247940463255E-03 4.13724317281767E-03 7.83513702535759E-01 2.75019814422413E-01 2.66748966029954E-01 4.95027140797668E-01 3.23275168924833E-01 7.48749048672851E-01 7.82467232151316E-01 2.84918379609254E-03 4.96199043956160E-01 7.17678417507811E-01 2.03701912704084E-01 7.24899790319857E-01 5.02150157500467E-01 2.22612799354668E-01 2.48216243778544E-01 2.16044565119281E-01 4.96362232550439E-01 5.56367720675036E-03 2.83746943405104E-01 7.24363318193777E-01 2.75092398101682E-01 7.39074334314390E-04 8.22757831036390E-01 7.44234181153767E-01 2.83166644132720E-01 5.00403833134021E-01 5.00866273924481E-01 2.16299442231862E-01 6.97454249071148E-01 7.24190904290419E-01 -4.20064212745396E-03 7.22416263065634E-01 2.53857403754684E-01 8.00140883466336E-01 5.00560794708800E-01 8.19467108437406E-04 6.99520597685125E-01 7.04148891933032E-01 2.35595110825469E-01 5.02149962634122E-01 6.96224335830267E-01 7.43552496782782E-01 7.18810594090042E-01 4.96024159669909E-01 5.02589006611093E-01 7.74922874971288E-01 7.79705698907702E-01 7.75684849852356E-01 5.03403681098120E-01 8.21351045619621E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.37576E-01 5.59246E-02 (free atoms) 1.19841724256265E-03 -2.25778051722744E-03 -3.78991355074611E-03 1.17354713407087E-02 1.39089572036461E-02 1.73905937644015E-02 -5.00665941961471E-04 2.35646395640759E-03 5.80227890150523E-03 7.17691188363537E-03 1.01508430995121E-02 -1.82159433714163E-02 -1.20015385621573E-03 5.87830708064826E-03 1.05678110528377E-02 1.38526136659618E-02 -3.10264601431848E-03 1.75570080657592E-04 3.06274160882647E-04 -1.32981515086304E-03 -2.39194337720560E-02 1.24103895149121E-02 -1.06099306284327E-03 4.90720849582478E-03 2.39357306473024E-02 -4.96239777082238E-04 7.68842646794803E-03 -6.65272265623188E-03 3.73487592893181E-03 -8.72834420990476E-04 2.16098831400261E-03 5.26327688373200E-03 4.37924838897808E-03 3.93783274620791E-03 1.16193775815803E-02 1.49535830321918E-02 3.29121936231772E-02 -2.03006633280271E-03 2.18705133681026E-04 -4.34502995626247E-03 5.43198091568123E-03 -6.57620016344277E-03 -3.57849317077662E-03 7.49879278737070E-03 -2.75047797310179E-03 1.06535556966747E-02 -1.62908197894721E-02 -9.80360153610383E-03 -6.63145688746381E-03 -5.85113013063105E-03 -5.12017101838421E-02 -4.10146621320011E-02 -5.66521248817077E-02 -5.52765130488819E-02 1.37576141673482E-01 -7.22716876134931E-02 8.49259311137363E-02 -5.79266185505252E-02 -2.08867558667634E-02 8.61786572686287E-02 -8.72022167913650E-02 -6.48551241489189E-02 8.22602974547368E-02 1.56234846737739E-02 4.19508289669495E-02 -4.80902537633915E-02 -2.65966594925040E-02 -3.40982694141306E-02 7.42781329148017E-02 -1.02234236524377E-01 -7.18676883609152E-02 8.59252974948370E-02 9.27940383839642E-02 9.27440127865545E-02 -6.59169710587669E-02 3.60109344130767E-02 -2.72109396823203E-02 -6.53714691912516E-02 1.07368620444736E-01 6.58670367544563E-02 -7.55892926294879E-02 1.10937437524089E-01 -4.24665175518758E-02 -4.86110061026389E-02 4.71973188858835E-02 6.65833536620722E-02 8.44633652482045E-02 -1.12709892331308E-01 -8.03285705288237E-02 -8.53302633343445E-02 -1.31256898792223E-01 -1.09670326471190E-02 -6.21336477468900E-02 1.13770124719144E-01 -3.78074942846506E-02 -4.14097782789888E-03 -1.92542090398960E-02 9.87607298243151E-02 5.39009958886271E-02 1.17977900517768E-01 9.30009955720855E-02 -4.83420314926709E-02 -8.30674112338872E-02 1.84457735176800E-02 -1.73360955577091E-02 -2.70619467116492E-02 3.81819100586629E-02 -6.44260384228124E-02 -1.00440768782821E-01 -4.79946336045777E-02 7.47743075308911E-02 1.05428816499603E-01 1.86842916616631E-02 8.24432475086865E-02 -6.31467840878136E-02 7.80902894963369E-02 7.67915091960452E-03 -1.30144369632265E-01 -7.83257683777497E-02 -2.52181335123360E-02 Reduced forces (fred) -1.93327774821944E-02 3.64223467361453E-02 6.11386024425441E-02 -1.89315747488279E-01 -2.24378259154926E-01 -2.80543760211157E-01 8.07670559558757E-03 -3.80143006092118E-02 -9.36019300361225E-02 -1.15777406672606E-01 -1.63752643010956E-01 2.93858238450232E-01 1.93607924039889E-02 -9.48284109457308E-02 -1.70479138902831E-01 -2.23469329411659E-01 5.00516538568583E-02 -2.83228343296031E-03 -4.94079189667574E-03 2.14524787286193E-02 3.85866519766023E-01 -2.00203477084577E-01 1.71158608751647E-02 -7.91627210783849E-02 -3.86129419740760E-01 8.00530303421689E-03 -1.24029121756634E-01 1.07321225192536E-01 -6.02507396365903E-02 1.40804997128758E-02 -3.48609021403084E-02 -8.49067897277428E-02 -7.06457080526739E-02 -6.35248238599639E-02 -1.87442931633677E-01 -2.41230085028394E-01 -5.30937050277394E-01 3.27488785143355E-02 -3.52813488783548E-03 7.00936988508824E-02 -8.76283105755646E-02 1.06086770052095E-01 5.77279846576974E-02 -1.20969965379769E-01 4.43705053091092E-02 -1.71862365095442E-01 2.62802288557634E-01 1.58150968035397E-01 1.06978167398489E-01 9.43899944171068E-02 8.25982165923550E-01 6.61645467324716E-01 9.13907848897030E-01 8.91716581514207E-01 -2.21936804592766E+00 1.16588146871667E+00 -1.37001878008627E+00 9.34467885607640E-01 3.36943586220094E-01 -1.39022766488742E+00 1.40673965068840E+00 1.04623802063295E+00 -1.32701697691771E+00 -2.52036888294984E-01 -6.76747640811110E-01 7.75788383252760E-01 4.29055325204396E-01 5.50070736383651E-01 -1.19824929451451E+00 1.64923507071828E+00 1.15936418293701E+00 -1.38614048393266E+00 -1.49694649913017E+00 -1.49613948992770E+00 1.06336765570424E+00 -5.80925705345492E-01 4.38964847363843E-01 1.05456766030511E+00 -1.73206256878414E+00 -1.06256211923524E+00 1.21940082513956E+00 -1.78963445945741E+00 6.85066690561403E-01 7.84189121109698E-01 -7.61383624476061E-01 -1.07411769010809E+00 -1.36255670207906E+00 1.81822756807453E+00 1.29585450237322E+00 1.37654143728134E+00 2.11742649156711E+00 1.76919351855561E-01 1.00233536650310E+00 -1.83533115779727E+00 6.09907675061071E-01 6.68019451508221E-02 3.10607462696370E-01 -1.59320071996777E+00 -8.69526841382229E-01 -1.90321068282463E+00 -1.50028511703734E+00 7.79850042783561E-01 1.34003727614318E+00 -2.97565841210448E-01 2.79664599209676E-01 4.36561303884916E-01 -6.15947722373246E-01 1.03931604173529E+00 1.62030298301328E+00 7.74245845989856E-01 -1.20625354637646E+00 -1.70076979636862E+00 -3.01413598101222E-01 -1.32996831352883E+00 1.01867920631328E+00 -1.25974671986906E+00 -1.23879489303277E-01 2.09947925422102E+00 1.26354544760296E+00 4.06817047014220E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.64620E-04 2.22316E-04 (free atoms) -4.22982206488674E-06 -4.33097116335173E-06 -1.18620382229365E-06 2.68215952214963E-06 9.51091082379368E-06 1.08227412589628E-05 -6.21841943786092E-06 1.14022221215581E-07 1.45831542067864E-06 -1.74027650433654E-07 3.72497131874299E-06 -1.26050454985454E-05 -9.21027844933369E-06 3.22881755587944E-06 7.02266568279892E-06 4.15376070063487E-06 -2.81995739613104E-06 2.28054158580521E-06 -3.66841762765944E-06 -2.96202934373966E-06 -2.08038667210862E-05 4.95786339367637E-06 -4.95042495283134E-06 1.62943959339979E-06 7.69816123114657E-06 -1.74221141920616E-06 9.44199464792239E-06 -5.10558652851639E-06 7.24090948896720E-07 4.21125902396358E-07 -2.80376010449726E-06 -8.18686038252128E-08 4.53951357578911E-06 -2.85843330640149E-06 5.52864013817304E-06 7.03869021787726E-06 9.12329912800406E-06 -4.27884067815863E-06 -8.85147844535719E-07 -8.15310437425841E-06 -3.41760557265964E-07 2.83711097757133E-06 -8.17319493467559E-06 1.90172753296038E-06 -1.31217723711948E-06 1.25148868810482E-07 -6.35617402581406E-06 -6.14423482342938E-06 3.93778143549132E-04 2.35649808164732E-04 -2.68086846240702E-04 -5.18289548707956E-04 2.03719055088095E-05 -2.88382427043945E-04 -2.31120297259531E-04 -5.29871270401180E-05 2.50540245232307E-04 3.94164359625305E-04 -2.59927256709079E-04 6.19837741902387E-05 3.86820806235808E-04 8.75387153410423E-05 5.37154602093136E-05 5.64619568715576E-04 4.01933687674246E-04 2.79401146076784E-04 -4.07543525772433E-04 -2.05547325384648E-04 -3.32926373276258E-04 -3.99235267183975E-04 -1.42778466095595E-04 3.66649700280470E-05 4.89870514659359E-04 -1.88516781046962E-05 2.15514418068364E-04 1.45023937078004E-04 1.46507661284883E-04 -2.21684470276299E-04 4.03273195083868E-04 -1.60818190347733E-04 -1.54774028210360E-04 -3.89335028424968E-04 -3.04430354211208E-04 5.58470276736846E-05 5.10729521944257E-04 -2.02981631951021E-04 2.06625330245695E-05 -6.53669044759255E-05 -1.07590236641055E-04 2.52232512929954E-05 3.49514600497144E-05 3.76811337462100E-04 -3.27357137828877E-04 -1.78026921119742E-04 9.06898353527571E-05 -7.49407127975126E-05 -5.11958832868085E-04 -5.61673105814366E-07 -3.58365345909801E-04 -2.80861367404334E-04 1.79644817376001E-04 1.03370571652966E-04 4.12842083897925E-04 -3.46620803805715E-04 4.39800533795535E-04 -5.56664858001089E-04 3.34748553906562E-04 -2.02608455364717E-04 -3.18371774474246E-04 1.22605586910598E-04 2.90051299842913E-04 2.72189190062845E-04 -2.40177827514587E-04 2.92584672687108E-04 3.23817969478257E-04 -3.70541070155338E-05 -3.32881076494873E-04 -2.41134959127658E-04 1.32624122514638E-04 3.26617936720798E-04 Kinetic energy of ions (ekin) [Ha]= 8.67242907636821E-02 Total energy (etotal) [Ha]= -1.23611780151995E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-9.98161E-03 Relative =-8.07500E-06 --- Iteration: (30/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1397213144 -1.236E+03 2.953E-06 8.129E+00 ETOT 2 -1236.1396949253 2.639E-05 1.262E-06 2.353E-01 ETOT 3 -1236.1393941858 3.007E-04 8.616E-07 5.555E-01 ETOT 4 -1236.1397851550 -3.910E-04 6.645E-07 1.206E-02 ETOT 5 -1236.1398389076 -5.375E-05 3.822E-07 7.722E-04 ETOT 6 -1236.1398400504 -1.143E-06 3.984E-07 1.578E-04 ETOT 7 -1236.1398402487 -1.983E-07 3.007E-07 6.178E-05 ETOT 8 -1236.1398403083 -5.962E-08 2.774E-07 1.189E-05 ETOT 9 -1236.1398402999 8.360E-09 1.424E-07 4.629E-06 ETOT 10 -1236.1398402706 2.927E-08 1.838E-07 4.527E-07 ETOT 11 -1236.1398394939 7.768E-07 8.609E-08 1.243E-06 ETOT 12 -1236.1398099275 2.957E-05 3.922E-07 2.937E-05 ETOT 13 -1236.1395789152 2.310E-04 8.906E-06 1.092E-04 ETOT 14 -1236.1395052198 7.370E-05 8.774E-06 8.818E-05 ETOT 15 -1236.1396709526 -1.657E-04 8.110E-06 5.876E-05 ETOT 16 -1236.1398014168 -1.305E-04 1.644E-06 3.299E-05 ETOT 17 -1236.1394814748 3.199E-04 1.469E-05 1.225E-04 ETOT 18 -1236.1395915302 -1.101E-04 7.966E-06 5.181E-05 ETOT 19 -1236.1397249663 -1.334E-04 3.828E-06 6.421E-05 ETOT 20 -1236.1398269545 -1.020E-04 8.136E-07 1.474E-05 ETOT 21 -1236.1398392153 -1.226E-05 3.223E-08 1.318E-05 ETOT 22 -1236.1398402309 -1.016E-06 1.204E-08 3.562E-06 ETOT 23 -1236.1398392086 1.022E-06 2.765E-08 2.468E-06 ETOT 24 -1236.1397190554 1.202E-04 5.822E-06 3.112E-05 ETOT 25 -1236.1396582625 6.079E-05 5.603E-06 7.467E-05 ETOT 26 -1236.1397505069 -9.224E-05 1.934E-06 7.214E-05 ETOT 27 -1236.1397942577 -4.375E-05 1.618E-06 3.847E-05 ETOT 28 -1236.1396721312 1.221E-04 4.102E-06 1.142E-04 ETOT 29 -1236.1181572042 2.151E-02 3.565E-04 3.355E-02 ETOT 30 -1236.1362274717 -1.807E-02 9.562E-05 3.650E-03 ETOT 31 -1236.1396130681 -3.386E-03 6.328E-06 1.784E-04 ETOT 32 -1236.1398391862 -2.261E-04 1.697E-08 1.571E-05 ETOT 33 -1236.1398396390 -4.528E-07 2.460E-08 4.622E-06 ETOT 34 -1236.1398400452 -4.062E-07 5.427E-09 4.165E-06 ETOT 35 -1236.1398356301 4.415E-06 8.036E-08 1.709E-05 ETOT 36 -1236.1397919162 4.371E-05 9.339E-07 8.907E-05 ETOT 37 -1236.1396970187 9.490E-05 3.112E-06 2.359E-04 ETOT 38 -1236.1397799712 -8.295E-05 8.424E-07 1.028E-04 ETOT 39 -1236.1398069932 -2.702E-05 6.783E-07 1.204E-04 ETOT 40 -1236.1396500719 1.569E-04 8.592E-06 7.877E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57796813E-02 sigma(3 2)= -3.79920624E-05 sigma(2 2)= 1.59238305E-02 sigma(3 1)= -7.14313583E-05 sigma(3 3)= 1.57170494E-02 sigma(2 1)= 9.40636061E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 7.877E-05 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25716608 2 2.00000 5.24101192 3 2.00000 5.23462607 4 2.00000 5.25834309 5 2.00000 5.24517477 6 2.00000 5.23664255 7 2.00000 5.23566956 8 2.00000 5.24346893 9 2.00000 10.72815001 10 2.00000 10.76284452 11 2.00000 10.77503920 12 2.00000 10.77625598 13 2.00000 10.72909090 14 2.00000 10.76048343 15 2.00000 10.78361843 16 2.00000 10.75456831 17 2.00000 5.98284309 18 2.00000 5.97025178 19 2.00000 5.94038090 20 2.00000 5.95893562 21 2.00000 5.94325896 22 2.00000 5.94058848 23 2.00000 5.96867506 24 2.00000 5.94290479 25 2.00000 5.95131049 26 2.00000 5.97601724 27 2.00000 5.93189379 28 2.00000 5.94239665 29 2.00000 5.96716780 30 2.00000 5.97425810 31 2.00000 5.94622501 32 2.00000 5.96802063 33 2.00000 5.92524302 34 2.00000 5.94496141 35 2.00000 5.96349794 36 2.00000 5.94843765 37 2.00000 5.95078588 38 2.00000 5.94808930 39 2.00000 5.95945957 40 2.00000 5.92763396 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.28589697541037E-02 7.44487213202745E-02 2.48805731168045E-02 8.05790489912359E+00 -5.07637198597758E-02 -3.49268833296850E-02 9.82189224501672E-02 8.09314615954149E+00 1.48586559355611E-02 8.08076967847033E+00 8.00492372860408E+00 5.24509652055303E-02 9.31687953317574E-02 7.86220169274802E-02 8.09903067819574E+00 7.97292142512067E+00 6.40864425147774E-02 8.03568146485593E+00 -9.02379056569407E-02 8.05736811535348E+00 8.11385135486698E+00 8.05615241632179E+00 8.11539471159052E+00 8.01461336642204E+00 4.01601729451937E+00 4.08809044614670E+00 4.06824054739183E+00 1.21498013509173E+01 3.99568147955778E+00 4.08177789898532E+00 4.07606166801058E+00 1.21076505688205E+01 4.04164174630798E+00 1.21590078939073E+01 1.21132409879668E+01 4.00323355584462E+00 4.02518677607155E+00 4.07131159258834E+00 1.21616339618928E+01 1.21387275841030E+01 4.08280965549421E+00 1.21363815726383E+01 4.07725055546287E+00 1.20987046360661E+01 1.20768433931160E+01 1.21655235715309E+01 1.21429171089596E+01 1.21120874720779E+01 4.07759928234085E+00 4.55423535348273E+00 1.63946565652151E-02 -3.03187368807364E-02 3.60504698563143E+00 3.54604936498860E+00 3.60556739202460E+00 3.67810002587300E-02 3.19472242615747E+00 1.21686927041726E+01 3.53282330546456E+00 -4.55786929308329E-02 8.14966716915441E+00 4.56650886170596E+00 3.50031174438433E+00 1.24766621971534E+01 2.13893240891732E-02 5.22755809495379E+00 4.00635983101693E+00 1.16152866195335E+01 -7.84366802216824E-02 1.74401756035696E-02 1.26158339777758E+01 4.45322434070384E+00 4.35981139900797E+00 7.99898287358787E+00 5.22622299277790E+00 1.20976487389337E+01 1.26319937267312E+01 1.63416673071881E-02 8.05575026184790E+00 1.15711040870378E+01 3.26095075263942E+00 1.16705194326372E+01 8.06616118324413E+00 3.58930924249250E+00 4.05936304938461E+00 3.47606334141724E+00 8.02201704441567E+00 6.54996542062646E-02 4.55566090485621E+00 1.16747461411043E+01 4.42234686868572E+00 4.80378258956286E-02 1.32335886719263E+01 1.20068077352800E+01 4.57069850025464E+00 8.06495258110397E+00 8.02619187896116E+00 3.50355651589088E+00 1.12237970193980E+01 1.16720868478641E+01 -3.83757451654815E-02 1.16568364578349E+01 4.12426200839634E+00 1.28769033138974E+01 8.11692015744545E+00 -4.67137490214400E-02 1.13224843461782E+01 1.13321432035775E+01 3.76133026946013E+00 8.10581451513993E+00 1.12680080784259E+01 1.20310562585650E+01 1.15754078738479E+01 8.03812205985744E+00 8.13277952853035E+00 1.25094639362010E+01 1.25467136897309E+01 1.24724330813477E+01 8.12182685880004E+00 1.32782548143985E+01 Reduced coordinates (xred) 1.41700195565622E-03 4.61499292582927E-03 1.54231888591700E-03 4.99500507825824E-01 -3.14678618903082E-03 -2.16507841409849E-03 6.08848109479420E-03 5.01685074123831E-01 9.21071454470657E-04 5.00917869911627E-01 4.96216264351745E-01 3.25137663997084E-03 5.77542936586339E-03 4.87369085056316E-03 5.02049848850376E-01 4.94232477369684E-01 3.97264685816325E-03 4.98122902003803E-01 -5.59374679461452E-03 4.99467233200581E-01 5.02968566012751E-01 4.99391873377985E-01 5.03064236969012E-01 4.96816914157285E-01 2.48948418126391E-01 2.53416152145240E-01 2.52185679133648E-01 7.53152590002167E-01 2.47687823712890E-01 2.53024844410505E-01 2.52670501648897E-01 7.50539710187108E-01 2.50536849218767E-01 7.53723293299906E-01 7.50886254014252E-01 2.48155968471067E-01 2.49516824027076E-01 2.52376049788851E-01 7.53886080315736E-01 7.52466139588995E-01 2.53088801841946E-01 7.52320712963510E-01 2.52744199451688E-01 7.49985161826244E-01 7.48630007838699E-01 7.54127192864690E-01 7.52725843546738E-01 7.50814748855096E-01 2.52765816640625E-01 2.82311953330495E-01 1.01628641470385E-03 -1.87942457228712E-03 2.23472828558042E-01 2.19815632073282E-01 2.23505087968016E-01 2.28001304775582E-03 1.98037268273266E-01 7.54323643850862E-01 2.18995763443471E-01 -2.82537217179922E-03 5.05188748262198E-01 2.83072774371083E-01 2.16980408152848E-01 7.73414328100002E-01 1.32590026543439E-03 3.24050476619849E-01 2.48349762770667E-01 7.20018619930665E-01 -4.86220203556429E-03 1.08109696994581E-03 7.82041431046261E-01 2.76050393680599E-01 2.70259829954826E-01 4.95847997397162E-01 3.23967715129958E-01 7.49919707944563E-01 7.83043155801097E-01 1.01300166989423E-03 4.99366944272164E-01 7.17279794181920E-01 2.02142688121766E-01 7.23442440208925E-01 5.00012305639598E-01 2.22497263471542E-01 2.51635372966183E-01 2.15477276787107E-01 4.97275859871325E-01 4.06025026952143E-03 2.82400321664932E-01 7.23704449137077E-01 2.74136333742375E-01 2.97781107249410E-03 8.20335353263376E-01 7.44288575780005E-01 2.83332485376471E-01 4.99937385745367E-01 4.97534653193121E-01 2.17181547907610E-01 6.95750617698782E-01 7.23539602524891E-01 -2.37886949999095E-03 7.22594247912307E-01 2.55658386812779E-01 7.98224827053417E-01 5.03158797650571E-01 -2.89573302871767E-03 7.01868134653846E-01 7.02466876415679E-01 2.33160654440129E-01 5.02470371311370E-01 6.98491211775330E-01 7.45791714604116E-01 7.17546581110299E-01 4.98274191756898E-01 5.04141902317340E-01 7.75447671198113E-01 7.77756741736604E-01 7.73152169943628E-01 5.03462958576898E-01 8.23104157453399E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.35617E-01 5.25604E-02 (free atoms) 1.93739468197403E-03 -3.86717959711098E-03 -5.21327523105889E-03 1.10666992509328E-02 1.34195911435520E-02 1.42540816384345E-02 -1.05334690228504E-03 1.69735469209734E-03 2.86406223655328E-03 6.79883485356745E-03 9.92207668406661E-03 -2.00347024874664E-02 1.15087381831605E-03 5.75998116942480E-03 1.11222700286997E-02 1.49119031164699E-02 -3.72830954109442E-03 -1.49798897885041E-03 2.19701145732463E-03 -1.36341662812167E-03 -2.50383726965874E-02 1.34092610804346E-02 -2.27699549807334E-04 6.70468382659055E-03 1.71617764072827E-02 7.96139113339104E-04 5.56634148449152E-03 -1.15454215013657E-02 3.77106892172396E-03 -8.16428096362597E-04 3.61864376481307E-03 4.54306033066131E-03 2.00318851754842E-03 -3.04329576323487E-03 7.43204737745519E-03 1.27512665237628E-02 2.90537705050284E-02 -2.33070702874572E-03 -5.05772841355808E-03 -5.92288352222059E-03 6.38951775596761E-03 -3.86764164665555E-03 3.23704733530212E-04 7.97302817402770E-03 -1.57188614641573E-03 8.57110123491284E-03 -1.27090962826638E-02 -1.04062095957660E-02 -5.78736589751530E-02 -2.80703130711976E-02 -1.39552303583192E-02 6.20558722441256E-02 -5.13967341104756E-02 -7.71560677049820E-03 1.35616860501683E-01 -5.53580643406978E-02 4.59304812938417E-02 -9.64728364667427E-02 1.24387065634821E-02 7.27254626895239E-02 -1.05244172626964E-01 -6.86752895630736E-02 6.60150429950859E-02 -8.65720389618320E-02 -2.55522545877125E-02 -7.08527522532433E-02 3.69535079963193E-02 -5.61286661794435E-03 8.96916529307149E-02 -2.23242529027587E-02 -4.56978321734867E-02 7.42985378816385E-02 -1.79119259371725E-03 8.89805303609666E-02 -7.83933617738915E-02 9.20947093956604E-03 -3.48513264634302E-02 -2.80272269227819E-02 2.17368033494132E-02 7.33905387586850E-02 -4.92160981842733E-02 1.29279960920193E-01 7.74397267933651E-03 -4.61196077541825E-02 -3.85920069034611E-02 7.26751239451196E-02 6.67622162417662E-02 -9.89383978201451E-02 -5.76575937961306E-02 -7.75818599841514E-02 -1.06873194969807E-01 -5.93175878960228E-02 -7.53268078090690E-03 1.13028264031176E-01 -4.00633636661910E-02 5.26491357896161E-03 7.83596156361559E-02 8.43569458615771E-02 8.22508902792790E-02 1.24436112566636E-01 6.43478548898061E-02 -5.16739574392937E-02 -1.05099772887283E-01 5.73987742197414E-02 -7.90193433659199E-02 7.96710925691669E-02 -1.43082832523237E-02 -4.07231195403541E-02 -7.67891242519325E-02 -5.19113242079035E-02 3.19680666259815E-02 8.84948302539899E-02 3.98753927935749E-02 4.41090864956380E-02 -9.72247295439145E-02 7.46083822766958E-02 4.82948794285288E-02 -7.36830393201945E-02 -7.48208453371667E-02 -5.82620462765039E-02 Reduced forces (fred) -3.12539063621096E-02 6.23850525337551E-02 8.41001667999851E-02 -1.78527166067094E-01 -2.16483842409965E-01 -2.29945780769657E-01 1.69925135839080E-02 -2.73815991670038E-02 -4.62028381668131E-02 -1.09678296251095E-01 -1.60062200276880E-01 3.23198324720287E-01 -1.85658105118798E-02 -9.29195861801847E-02 -1.79423629705069E-01 -2.40557707739825E-01 6.01448111582494E-02 2.41654463657140E-02 -3.54420247988615E-02 2.19945352510414E-02 4.03917158955655E-01 -2.16317198603006E-01 3.67323213725447E-03 -1.08159458913298E-01 -2.76852495689809E-01 -1.28432567359793E-02 -8.97958052401406E-02 1.86249877669277E-01 -6.08346022941144E-02 1.31705570953219E-02 -5.83756910430167E-02 -7.32883100655722E-02 -3.23152876053732E-02 4.90942200375166E-02 -1.19893233410280E-01 -2.05702479541197E-01 -4.68693256608492E-01 3.75987917752042E-02 8.15908971533165E-02 9.55475147730615E-02 -1.03075223392569E-01 6.23925062825110E-02 -5.22198059324523E-03 -1.28620295230512E-01 2.53575499556538E-02 -1.38268365196080E-01 2.05022192360253E-01 1.67872196262649E-01 9.33613545691740E-01 4.52828194711682E-01 2.25124734231321E-01 -1.00108069789929E+00 8.29128277347353E-01 1.24467592368070E-01 -2.18776106834575E+00 8.93032160865094E-01 -7.40947095024388E-01 1.55629259513943E+00 -2.00660285597934E-01 -1.17320173436398E+00 1.69779113520087E+00 1.10786464387737E+00 -1.06494974485881E+00 1.39657366899197E+00 4.12207063256437E-01 1.14299130942401E+00 -5.96131232017036E-01 9.05463452193966E-02 -1.44689904862502E+00 3.60133181080048E-01 7.37194016784598E-01 -1.19857846591607E+00 2.88953851899205E-02 -1.43542727242284E+00 1.26463585922294E+00 -1.48566497610333E-01 5.62218996479088E-01 4.52133132182286E-01 -3.50656488744949E-01 -1.18393069185655E+00 7.93950421393947E-01 -2.08553467741533E+00 -1.24925189091627E-01 7.43998068962267E-01 6.22563374055359E-01 -1.17238967349758E+00 -1.07700308788968E+00 1.59606684681166E+00 9.30127998355358E-01 1.25154477293825E+00 1.72407040201146E+00 9.56906899238281E-01 1.21516643961389E-01 -1.82336351656690E+00 6.46299191499001E-01 -8.49331927729899E-02 -1.26409146904851E+00 -1.36083995247935E+00 -1.32686522106557E+00 -2.00739407742151E+00 -1.03805479081808E+00 8.33600423390123E-01 1.69546168938135E+00 -9.25952740272731E-01 1.27473414752924E+00 -1.28524811701589E+00 2.30820157158179E-01 6.56942324003078E-01 1.23875641929241E+00 8.37429606379336E-01 -5.15706464047939E-01 -1.42759199455987E+00 -6.43266859416019E-01 -7.11564490126614E-01 1.56842207812340E+00 -1.20357685256389E+00 -7.79089389205233E-01 1.18864928907649E+00 1.20700429079274E+00 9.39878980639815E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.72835E-04 2.26829E-04 (free atoms) -2.55575279443638E-06 -3.30709325394226E-06 -1.61991068485223E-06 4.85087323261629E-06 9.83518599899968E-06 1.17868529748958E-05 -4.14044204123380E-06 6.75936900217961E-07 2.69823450052124E-06 1.78122664713900E-06 5.04457401095684E-06 -1.29135156060541E-05 -6.57307384253728E-06 3.54486365370667E-06 7.39030722092036E-06 6.21007445659806E-06 -2.68961683102851E-06 1.71748327961096E-06 -2.58844892052065E-06 -2.33831592932675E-06 -1.97188289754273E-05 6.31045599793046E-06 -3.66086856147388E-06 2.24558279878785E-06 9.68275046400988E-06 -1.34353822901562E-06 7.59534214965359E-06 -4.20701795415461E-06 1.05632910008413E-06 3.52911507453120E-08 -1.69801391612036E-06 8.92671559579857E-07 3.71056470601026E-06 -6.90371070738234E-07 5.82470348788451E-06 7.26256882458021E-06 1.16752891791692E-05 -3.10194864802916E-06 -2.49018917368493E-07 -5.87050458422038E-06 6.72079625574602E-07 4.91989701965951E-07 -6.18100496180731E-06 2.50564294952926E-06 -1.40412629232526E-06 1.89072067083843E-06 -7.32324560228253E-06 -5.65073061928715E-06 2.85523901499649E-04 1.60337172054777E-04 -3.16115221373859E-04 -5.02634144948936E-04 -1.33773591778950E-04 -3.53878941454883E-04 1.66249802322004E-04 -2.18521365535121E-04 3.85891596893477E-04 1.65125305291532E-04 -2.46371260872187E-04 2.61001691937330E-04 9.67879412958476E-05 -9.46596191833303E-05 2.45631188401942E-04 4.82215746943487E-04 4.02327006822284E-04 9.35929607886248E-05 -3.83023382342674E-04 -2.37089231977361E-04 -7.26521574059864E-05 -5.27691269763459E-04 -2.84827804927186E-04 2.47594411318785E-04 5.72834501436222E-04 2.30110234666259E-04 -1.01503555743493E-06 1.97868418526466E-04 3.65261695072839E-05 -3.22389208039622E-04 5.48877116357364E-04 3.83877083343965E-05 -3.00941972416489E-04 -3.54620096311934E-05 -3.29809624052197E-04 -8.05223029541711E-05 4.99424487977932E-04 1.78726310250715E-05 2.30717893122493E-04 -3.44084917332182E-04 -2.80275959555617E-04 -1.99439990589883E-04 -2.99468442057082E-04 2.70326946968209E-04 -3.92689220885588E-04 1.60940589766700E-04 -3.00553076079850E-05 -6.50223425560194E-05 -4.50450688014939E-04 2.46057108565112E-04 -1.44044419470359E-04 7.67441952326934E-05 3.57956068551374E-04 -4.27691463587273E-05 1.16962338329643E-04 -2.19099472827783E-04 3.07468868972216E-04 -5.09880930508020E-04 3.50719464002532E-04 -3.01471430872693E-04 -4.46071797039171E-04 -2.41567421623322E-05 3.89980247668744E-04 4.27954430103304E-04 -1.35718468540203E-04 3.98216174888315E-04 1.12327404909773E-04 1.72560799820605E-04 -2.37865295722967E-04 -4.98793689778875E-04 -9.84795201028917E-05 1.89175575443992E-04 Kinetic energy of ions (ekin) [Ha]= 9.02629021744127E-02 Total energy (etotal) [Ha]= -1.23613965007188E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.18486E-02 Relative =-1.76750E-05 --- Iteration: (31/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1546929887 -1.236E+03 2.696E-06 7.215E+00 ETOT 2 -1236.1546336586 5.933E-05 9.847E-07 1.871E-01 ETOT 3 -1236.1541800452 4.536E-04 7.685E-07 4.805E-01 ETOT 4 -1236.1547342854 -5.542E-04 7.474E-07 7.573E-03 ETOT 5 -1236.1547922448 -5.796E-05 3.131E-07 1.365E-03 ETOT 6 -1236.1547933343 -1.090E-06 3.379E-07 4.618E-04 ETOT 7 -1236.1547936652 -3.309E-07 1.581E-07 6.652E-05 ETOT 8 -1236.1547937198 -5.452E-08 1.734E-07 3.139E-05 ETOT 9 -1236.1547936629 5.685E-08 1.022E-07 5.375E-06 ETOT 10 -1236.1547858087 7.854E-06 1.327E-07 6.200E-06 ETOT 11 -1236.1547347148 5.109E-05 1.929E-06 2.437E-05 ETOT 12 -1236.1546964105 3.830E-05 2.968E-06 5.695E-05 ETOT 13 -1236.1547266641 -3.025E-05 1.959E-06 6.810E-05 ETOT 14 -1236.1547478294 -2.117E-05 8.512E-07 6.038E-05 ETOT 15 -1236.1547668044 -1.898E-05 3.721E-07 3.621E-05 ETOT 16 -1236.1547167308 5.007E-05 6.498E-07 2.025E-04 ETOT 17 -1236.1545465095 1.702E-04 5.542E-06 1.464E-04 ETOT 18 -1236.1542406336 3.059E-04 2.989E-05 1.769E-04 ETOT 19 -1236.1544351943 -1.946E-04 9.520E-06 1.048E-04 ETOT 20 -1236.1547804951 -3.453E-04 3.321E-07 2.339E-05 ETOT 21 -1236.1547929796 -1.248E-05 3.765E-08 1.308E-05 ETOT 22 -1236.1547933195 -3.399E-07 2.530E-07 7.552E-06 ETOT 23 -1236.1547920202 1.299E-06 3.843E-07 6.779E-06 ETOT 24 -1236.1547775596 1.446E-05 8.404E-07 2.726E-05 ETOT 25 -1236.1546933647 8.419E-05 1.796E-06 6.850E-05 ETOT 26 -1236.1541281420 5.652E-04 3.702E-05 6.659E-04 ETOT 27 -1236.1543068974 -1.788E-04 7.460E-06 7.294E-04 ETOT 28 -1236.1545944336 -2.875E-04 3.367E-06 3.239E-04 ETOT 29 -1236.1547163229 -1.219E-04 1.411E-06 1.062E-04 ETOT 30 -1236.1546615041 5.482E-05 3.832E-06 7.152E-05 ETOT 31 -1236.1547366401 -7.514E-05 1.163E-06 4.238E-05 ETOT 32 -1236.1547088288 2.781E-05 2.736E-06 1.174E-04 ETOT 33 -1236.1547085323 2.965E-07 4.830E-06 5.419E-05 ETOT 34 -1236.1547623013 -5.377E-05 9.094E-07 3.355E-05 ETOT 35 -1236.1546812057 8.110E-05 2.219E-06 7.429E-05 ETOT 36 -1236.1547252765 -4.407E-05 1.551E-06 5.201E-05 ETOT 37 -1236.1543608211 3.645E-04 2.642E-05 1.085E-04 ETOT 38 -1236.1538072719 5.535E-04 4.955E-05 2.576E-04 ETOT 39 -1236.1545764562 -7.692E-04 1.082E-05 1.366E-04 ETOT 40 -1236.1546222177 -4.576E-05 4.245E-06 9.363E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57861338E-02 sigma(3 2)= -4.00143974E-05 sigma(2 2)= 1.59138984E-02 sigma(3 1)= -7.48430156E-05 sigma(3 3)= 1.57100514E-02 sigma(2 1)= 8.75028258E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 9.363E-05 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25686660 2 2.00000 5.24282713 3 2.00000 5.23710738 4 2.00000 5.25830192 5 2.00000 5.25014513 6 2.00000 5.23601152 7 2.00000 5.23929156 8 2.00000 5.23958349 9 2.00000 10.72731641 10 2.00000 10.76686516 11 2.00000 10.77336905 12 2.00000 10.77433438 13 2.00000 10.73129020 14 2.00000 10.75635007 15 2.00000 10.78493143 16 2.00000 10.75429490 17 2.00000 5.98060048 18 2.00000 5.97435411 19 2.00000 5.95766438 20 2.00000 5.96631782 21 2.00000 5.94587038 22 2.00000 5.93459850 23 2.00000 5.96967293 24 2.00000 5.95148838 25 2.00000 5.94844263 26 2.00000 5.97821519 27 2.00000 5.94509558 28 2.00000 5.94819739 29 2.00000 5.96784710 30 2.00000 5.97531006 31 2.00000 5.94015050 32 2.00000 5.97142000 33 2.00000 5.92064706 34 2.00000 5.95057326 35 2.00000 5.97237711 36 2.00000 5.94758755 37 2.00000 5.95938916 38 2.00000 5.95547646 39 2.00000 5.95396156 40 2.00000 5.93134628 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.26954235564865E-02 7.41610265848535E-02 2.46860432625663E-02 8.05849514374674E+00 -4.97644280952772E-02 -3.37148823783503E-02 9.79051913238048E-02 8.09324281116532E+00 1.51724825257151E-02 8.08104369218531E+00 8.00549653200939E+00 5.11398303677742E-02 9.26626420236116E-02 7.89994683781705E-02 8.09978388623895E+00 7.97365366361135E+00 6.38271691845918E-02 8.03581096130342E+00 -9.04216695610797E-02 8.05717002208129E+00 8.11192708293807E+00 8.05686321226695E+00 8.11510496892537E+00 8.01487611008737E+00 4.01704175377099E+00 4.08798537477092E+00 4.06889863192229E+00 1.21494054180077E+01 3.99580798968519E+00 4.08176903175777E+00 4.07596546983223E+00 1.21077851339931E+01 4.04197142111598E+00 1.21590089349058E+01 1.21138207778080E+01 4.00396258536723E+00 4.02647521976893E+00 4.07105739750380E+00 1.21616185651102E+01 1.21382399113564E+01 4.08293025293483E+00 1.21363313499667E+01 4.07675016620304E+00 1.20989868657338E+01 1.20767042899482E+01 1.21658020989941E+01 1.21421660769223E+01 1.21115442767330E+01 4.09740762420656E+00 4.56499412947303E+00 -1.55725600191672E-02 -7.42220088756748E-02 3.58552142731839E+00 3.51061333442147E+00 3.64134873631572E+00 8.36080459091316E-03 3.23758984087035E+00 1.21708750246385E+01 3.51116943247630E+00 -1.16580828481054E-02 8.14181751471663E+00 4.54844629051584E+00 3.53243306353969E+00 1.25147146295954E+01 5.80948432901568E-02 5.22617932886649E+00 3.97370265367756E+00 1.15920486990033E+01 -7.10321677387094E-02 -3.87965559788062E-02 1.25826189905379E+01 4.48611799531845E+00 4.41774130458321E+00 8.03176292314392E+00 5.21484788199142E+00 1.21183374346701E+01 1.26300082033133E+01 -1.85150213317872E-02 8.11442135373967E+00 1.15852121904364E+01 3.22591565270507E+00 1.16869368938935E+01 8.03468692503945E+00 3.57506859814225E+00 4.10409081020022E+00 3.48878932064265E+00 8.05342205531180E+00 2.09358418441020E-02 4.52132931431765E+00 1.16454869694173E+01 4.37787633913809E+00 6.59880813748989E-02 1.31941300583192E+01 1.20381183631841E+01 4.56201210017070E+00 8.05947280704120E+00 7.98984719825490E+00 3.53853787470149E+00 1.12224709896084E+01 1.16979424383654E+01 3.82676853361687E-03 1.16454113903051E+01 4.11860115183196E+00 1.28639930983307E+01 8.13650314175229E+00 -8.87566038903850E-02 1.13547579478684E+01 1.12989830661483E+01 3.71138837870206E+00 8.09581435784808E+00 1.13094350544607E+01 1.20805242498738E+01 1.15686551431568E+01 8.08146794519707E+00 8.13019381191961E+00 1.25355101226157E+01 1.25305810621597E+01 1.24135313465875E+01 8.10117469491752E+00 1.32878088602736E+01 Reduced coordinates (xred) 1.40686390987565E-03 4.59715905111362E-03 1.53026019793349E-03 4.99537096429524E-01 -3.08484121076637E-03 -2.08994783136564E-03 6.06903325333906E-03 5.01691065449838E-01 9.40525213619414E-04 5.00934855715195E-01 4.96251771793867E-01 3.17010085855047E-03 5.74405348868171E-03 4.89708864361975E-03 5.02096539374128E-01 4.94277868014340E-01 3.95657479455432E-03 4.98130929343675E-01 -5.60513811339857E-03 4.99454953620307E-01 5.02849282549156E-01 4.99435934823239E-01 5.03046276145424E-01 4.96833201343086E-01 2.49011923209020E-01 2.53409638888231E-01 2.52226473057288E-01 7.53128046564154E-01 2.47695665934121E-01 2.53024294740992E-01 2.52664538431467E-01 7.50548051731576E-01 2.50557285391205E-01 7.53723357830240E-01 7.50922194537719E-01 2.48201160195382E-01 2.49596693210096E-01 2.52360292520007E-01 7.53885125886410E-01 7.52435909301147E-01 2.53096277542341E-01 7.52317599716296E-01 2.52713180881411E-01 7.50002656927523E-01 7.48621384988988E-01 7.54144458470460E-01 7.52679287911158E-01 7.50781076783505E-01 2.53993713587161E-01 2.82978877814963E-01 -9.65325569748061E-04 -4.60093927508190E-03 2.22262461047500E-01 2.17618992191675E-01 2.25723133460964E-01 5.18276920772263E-04 2.00694571342280E-01 7.54458923454505E-01 2.17653464087815E-01 -7.22671510250455E-04 5.04702156967437E-01 2.81953095795193E-01 2.18971572783233E-01 7.75773155806055E-01 3.60123432688453E-03 3.23965008452950E-01 2.46325380891086E-01 7.18578127240444E-01 -4.40320459246342E-03 -2.40495509141774E-03 7.79982471155266E-01 2.78089434521851E-01 2.73850839977329E-01 4.97879995987960E-01 3.23262584741159E-01 7.51202177042420E-01 7.82920075426242E-01 -1.14772545387568E-03 5.03003899605035E-01 7.18154339724500E-01 1.99970901481440E-01 7.24460140260913E-01 4.98061251593478E-01 2.21614501863684E-01 2.54407996808361E-01 2.16266145998801E-01 4.99222621354276E-01 1.29778940851325E-03 2.80272144784817E-01 7.21890705825486E-01 2.71379655378655E-01 4.09052732315051E-03 8.17889357960432E-01 7.46229486566890E-01 2.82794025155430E-01 4.99597700683133E-01 4.95281687106177E-01 2.19350003195812E-01 6.95668418595964E-01 7.25142361647420E-01 2.37217099209133E-04 7.21886020760894E-01 2.55307476648905E-01 7.97424537237089E-01 5.04372724934210E-01 -5.50192255569627E-03 7.03868739108158E-01 7.00411316602942E-01 2.30064812517479E-01 5.01850472751117E-01 7.01059223662556E-01 7.48858180030201E-01 7.17127986891127E-01 5.00961154684651E-01 5.03981616638081E-01 7.77062245148034E-01 7.76756698206026E-01 7.69500917317437E-01 5.02182754047785E-01 8.23696402066128E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41335E-01 5.05569E-02 (free atoms) 1.33117850603236E-03 -5.94800694624154E-03 -5.30337850972002E-03 8.65154288093607E-03 1.23269639271284E-02 1.09563298065634E-02 -3.14730924876971E-03 -5.94127792263180E-05 4.62866867655348E-06 4.75692106983126E-03 8.10039124093137E-03 -1.92569737067907E-02 1.37048656225611E-03 4.86604610217407E-03 1.19273688503513E-02 1.41303687997977E-02 -4.69506340391342E-03 -1.35458005669690E-03 3.00961890421264E-03 -2.66214790476676E-03 -2.63418810107228E-02 1.33708012656162E-02 -1.38076549940937E-03 8.45401567869204E-03 1.08455983797307E-02 1.18919756836507E-03 6.20862527523798E-03 -1.46748237121740E-02 3.34475858283805E-03 5.14412403432058E-04 5.37520127943944E-03 1.31994491690394E-03 8.90398115301481E-04 -1.34874959983197E-02 4.40107395940384E-03 1.01379927877837E-02 1.92950377241320E-02 -3.96660307204146E-03 -1.16070861724891E-02 -1.01253733942368E-02 5.09245526772266E-03 -7.34267808853651E-04 1.18736921358939E-03 4.80717264441031E-03 1.78744676455135E-03 3.10571335691004E-03 -9.36494783711044E-03 -1.05649525814185E-02 -7.93433803150032E-02 -3.76069202648659E-02 3.27379012982241E-02 1.18073714726846E-01 -3.43559326280189E-02 4.01876779525196E-02 9.70855095888841E-02 -1.26393686239072E-02 -1.64009347844540E-02 -1.02019631769423E-01 3.57262210395666E-02 2.80527920182740E-02 -1.03212417429031E-01 -5.17097011177631E-02 2.53639534445924E-02 -1.41335469217737E-01 -7.25008443699468E-02 -7.43323627802432E-02 7.59127336075918E-02 2.12937384205577E-02 9.01258671845936E-02 8.26365212667651E-02 -4.17975076834613E-03 4.06750651340647E-02 -1.03462955025267E-01 5.54510079565418E-02 -6.94613702192722E-02 -2.07118328116307E-02 -3.37052614562028E-02 2.43315210674295E-02 -8.16096994761395E-02 5.89528036535296E-02 -4.07801295409381E-03 1.16100706159143E-01 5.20368474844209E-02 -2.97921406057139E-02 -1.00314702182893E-01 6.32832175359117E-02 1.95916939440122E-02 -3.23312575075764E-02 -1.43711431474869E-02 -4.77580237523829E-02 -3.12987271185381E-02 -7.23810636065905E-02 5.01130348889172E-02 8.74099945745502E-02 -3.44235764539353E-02 1.27819030928770E-02 1.18081040008052E-01 3.63353095635619E-02 8.45042387111935E-02 1.02027960227605E-01 -2.44139526236720E-03 -3.90355055077063E-02 -1.04492929382842E-01 7.15832327389370E-02 -9.41483909688090E-02 1.14070510718272E-01 -5.11302779440848E-02 2.73714586857481E-03 -8.56804461058418E-03 -3.90895863255711E-02 -2.62716664288368E-02 2.00514701969839E-02 4.45994267866282E-02 -2.40422929934045E-02 -9.55237379120929E-02 5.32009940108814E-02 6.42782213204191E-02 2.77797880950809E-02 -4.92990339886185E-02 -6.58784134346733E-02 Reduced forces (fred) -2.14744722724215E-02 9.59528039736318E-02 8.55537061641608E-02 -1.39566043823887E-01 -1.98857661731074E-01 -1.76746694430801E-01 5.07721578204315E-02 9.58442518671543E-04 -7.46693375099114E-05 -7.67382955428415E-02 -1.30674906716770E-01 3.10652062096303E-01 -2.21085869006510E-02 -7.84986924172302E-02 -1.92411423786606E-01 -2.27950054493270E-01 7.57404122945996E-02 2.18519843405627E-02 -4.85509474621123E-02 4.29455712415247E-02 4.24945257758274E-01 -2.15696767741797E-01 2.22744059473734E-02 -1.36379549744831E-01 -1.74960383320437E-01 -1.91840463863876E-02 -1.00157079399021E-01 2.36733160490269E-01 -5.39573957358908E-02 -8.29846248570883E-03 -8.67123457229269E-02 -2.12932528513109E-02 -1.43638359181810E-02 2.17579278457245E-01 -7.09977965252671E-02 -1.63545342741569E-01 -3.11266107982162E-01 6.39889446082943E-02 1.87244647539904E-01 1.63341767627044E-01 -8.21511081719639E-02 1.18451534713829E-02 -1.91545515036528E-02 -7.75489501921265E-02 -2.88349577534829E-02 -5.01011359985351E-02 1.51074639313485E-01 1.70433026255312E-01 1.27996148739898E+00 6.06672029948927E-01 -5.28125379504061E-01 -1.90475635049191E+00 5.54227340112748E-01 -6.48304620284646E-01 -1.56617619220313E+00 2.03897350975116E-01 2.64578655435404E-01 1.64577308283393E+00 -5.76332730460965E-01 -4.52545546394053E-01 1.66501501204035E+00 8.34177037742539E-01 -4.09169403274342E-01 2.28001323719706E+00 1.16957820840275E+00 1.19912412665497E+00 -1.22461855084996E+00 -3.43508998392248E-01 -1.45390376054980E+00 -1.33308619136417E+00 6.74274273312972E-02 -6.56167113908599E-01 1.66905666583749E+00 -8.94531520336642E-01 1.12054563833373E+00 3.34121740554593E-01 5.43730761348661E-01 -3.92514281248209E-01 1.31652157890117E+00 -9.51022227073475E-01 6.57862005076085E-02 -1.87292792358419E+00 -8.39454538504443E-01 4.80604587945425E-01 1.61826928603548E+00 -1.02088014051177E+00 -3.16051743972670E-01 5.21565432233695E-01 2.31834208293779E-01 7.70428873519738E-01 5.04908729087306E-01 1.16764591407122E+00 -8.08419737347223E-01 -1.41009150637388E+00 5.55318565262087E-01 -2.06196706386795E-01 -1.90487452138142E+00 -5.86158501055003E-01 -1.36321606973235E+00 -1.64590743689952E+00 3.93844060959104E-02 6.29717860427069E-01 1.68567213527515E+00 -1.15477536608094E+00 1.51879481391179E+00 -1.84017696230813E+00 8.24829826364975E-01 -4.41554327942660E-02 1.38219055960620E-01 6.30590288143144E-01 4.23812561365569E-01 -3.23468820158332E-01 -7.19474623091654E-01 3.87848475552045E-01 1.54098180811630E+00 -8.58234463353157E-01 -1.03693146727563E+00 -4.48141467487802E-01 7.95288335597587E-01 1.06274564699111E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.63339E-04 2.28425E-04 (free atoms) -9.83209252213015E-07 -2.87392257907135E-06 -2.35196855134995E-06 6.38898921706034E-06 9.98039105253014E-06 1.17867672981332E-05 -2.63636354091481E-06 1.02812954464633E-06 2.92193024933415E-06 3.22731475553722E-06 6.07159466421510E-06 -1.34767188735069E-05 -3.80500519439301E-06 3.87849636575616E-06 7.68109080570342E-06 8.11203962006403E-06 -2.62825643336319E-06 7.84178462084388E-07 -1.10159043284570E-06 -1.77447077529875E-06 -1.90923106464301E-05 7.70681966421899E-06 -2.31758142758545E-06 3.12375207047826E-06 9.84164963953446E-06 -7.45161437066570E-07 5.75786232842502E-06 -4.31139283114925E-06 1.38607274928527E-06 -1.54218752835914E-07 -3.83542589227727E-07 1.52930236082894E-06 2.80329162037102E-06 -3.06364633549647E-07 5.33412428449996E-06 7.05921624919980E-06 1.31497517389664E-05 -2.24273095302389E-06 -6.44031338790919E-07 -4.45269782435211E-06 1.61015889011165E-06 -7.95279939375371E-07 -3.90717925751411E-06 3.04671177244343E-06 -1.25793175093500E-06 3.07937469921579E-06 -7.22813043044023E-06 -5.35335413713616E-06 7.78585523581605E-05 4.68292960013978E-05 -2.70587385898914E-04 -2.61963239770374E-04 -2.23157158288654E-04 -2.89480706916405E-04 4.64879128669328E-04 -2.98551898700202E-04 3.99597703362940E-04 -1.13061541016909E-04 -1.53733945337328E-04 3.65316124575365E-04 -2.03906951846517E-04 -2.34963637970026E-04 3.42086733204019E-04 1.82787838326540E-04 2.54563293685841E-04 -1.06516031256390E-04 -2.07289221306187E-04 -1.90579914575094E-04 1.79403992912561E-04 -4.73012333195128E-04 -3.23269334610294E-04 3.59352504125553E-04 4.53788147752492E-04 3.78279953390084E-04 -1.95419249402927E-04 1.75360161271728E-04 -6.26889370609745E-05 -3.12340950825519E-04 4.91390161087968E-04 2.10187670161600E-04 -3.42352985151231E-04 3.03830308408596E-04 -2.37409250434450E-04 -1.74413062857777E-04 3.00134689942257E-04 1.98337362326286E-04 3.37454457430674E-04 -4.84522880363555E-04 -3.48209579439483E-04 -3.35163223996849E-04 -4.94501005932786E-04 6.12764085848460E-05 -3.20912165587956E-04 3.99174803559677E-04 -1.22496068053435E-04 -3.60458765808328E-05 -1.80426608476753E-04 3.89373298957457E-04 1.00603955848009E-04 3.71617286324049E-04 4.19226741518986E-04 -1.59738893636652E-04 -1.86474896729154E-04 -2.41759448517317E-05 4.75351158204692E-05 -2.23529938302722E-04 2.34841744356639E-04 -3.16121042628785E-04 -4.96972374647392E-04 -1.48837986331623E-04 3.69403433119902E-04 5.09044179445816E-04 6.56889262858184E-07 4.00906670513581E-04 -1.51625654514158E-04 3.05846016114987E-04 -6.18440438351918E-05 -5.63338934914482E-04 -2.63654149903472E-04 -3.41988003988330E-06 Kinetic energy of ions (ekin) [Ha]= 9.15313956910385E-02 Total energy (etotal) [Ha]= -1.23615462221766E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.49721E-02 Relative =-1.21119E-05 --- Iteration: (32/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1565420569 -1.236E+03 2.862E-06 6.888E+00 ETOT 2 -1236.1564489696 9.309E-05 1.315E-06 2.792E-01 ETOT 3 -1236.1559015650 5.474E-04 1.139E-06 7.591E-01 ETOT 4 -1236.1565866416 -6.851E-04 1.115E-06 1.022E-02 ETOT 5 -1236.1566632638 -7.662E-05 4.580E-07 1.020E-03 ETOT 6 -1236.1566643881 -1.124E-06 4.822E-07 2.572E-04 ETOT 7 -1236.1566613000 3.088E-06 2.093E-07 7.211E-05 ETOT 8 -1236.1560969725 5.643E-04 1.689E-05 3.404E-04 ETOT 9 -1236.1556088327 4.881E-04 2.396E-05 7.200E-04 ETOT 10 -1236.1484598450 7.149E-03 2.276E-04 6.569E-03 ETOT 11 -1235.2832478524 8.652E-01 1.935E-01 1.552E+01 ETOT 12 -1236.1488429510 -8.656E-01 6.865E-04 2.273E-02 ETOT 13 -1236.1563906803 -7.548E-03 9.481E-06 2.107E-04 ETOT 14 -1236.1556383747 7.523E-04 5.690E-05 4.504E-04 ETOT 15 -1236.1535875603 2.051E-03 8.799E-05 1.703E-03 ETOT 16 -1236.1563335654 -2.746E-03 1.998E-05 2.184E-04 ETOT 17 -1236.1564127210 -7.916E-05 4.924E-06 2.699E-04 ETOT 18 -1236.1559811739 4.315E-04 3.258E-05 3.089E-04 ETOT 19 -1236.1548490813 1.132E-03 4.837E-05 2.109E-03 ETOT 20 -1236.1428163404 1.203E-02 2.110E-04 1.708E-02 ETOT 21 -1234.1809289722 1.962E+00 6.677E-01 5.956E+01 ETOT 22 -1236.1483389859 -1.967E+00 6.924E-04 3.476E-02 ETOT 23 -1236.1566099141 -8.271E-03 1.277E-06 1.557E-04 ETOT 24 -1236.1566375346 -2.762E-05 8.362E-07 7.945E-05 ETOT 25 -1236.1566200682 1.747E-05 3.928E-07 1.046E-04 ETOT 26 -1236.1564272337 1.928E-04 3.356E-06 4.379E-04 ETOT 27 -1236.1543276068 2.100E-03 8.596E-05 3.392E-03 ETOT 28 -1236.1535967292 7.309E-04 7.701E-05 2.045E-03 ETOT 29 -1236.1543822452 -7.855E-04 5.900E-05 2.747E-03 ETOT 30 -1236.1539048548 4.774E-04 3.168E-05 4.211E-03 ETOT 31 -1236.1542525745 -3.477E-04 4.956E-05 4.714E-03 ETOT 32 -1236.1555967841 -1.344E-03 1.188E-05 1.657E-03 ETOT 33 -1236.1542593859 1.337E-03 2.895E-05 3.653E-03 ETOT 34 -1236.1555831116 -1.324E-03 1.675E-05 2.825E-03 ETOT 35 -1236.1566041041 -1.021E-03 1.072E-06 1.353E-03 ETOT 36 -1236.1566641382 -6.003E-05 2.270E-08 3.558E-04 ETOT 37 -1236.1566639174 2.208E-07 2.522E-08 1.053E-04 ETOT 38 -1236.1565059112 1.580E-04 7.888E-06 1.684E-04 ETOT 39 -1236.1549035735 1.602E-03 5.255E-05 2.120E-03 ETOT 40 -1236.1542801774 6.234E-04 2.245E-05 3.333E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57943886E-02 sigma(3 2)= -4.40353553E-05 sigma(2 2)= 1.59083883E-02 sigma(3 1)= -7.48534347E-05 sigma(3 3)= 1.57155167E-02 sigma(2 1)= 5.97926106E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 3.333E-03 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25637508 2 2.00000 5.24222484 3 2.00000 5.23669757 4 2.00000 5.25467859 5 2.00000 5.24783402 6 2.00000 5.23410804 7 2.00000 5.24443687 8 2.00000 5.23881113 9 2.00000 10.72595387 10 2.00000 10.76763678 11 2.00000 10.77199123 12 2.00000 10.77487439 13 2.00000 10.73421227 14 2.00000 10.75792668 15 2.00000 10.78555878 16 2.00000 10.75415176 17 2.00000 5.97912070 18 2.00000 5.97031039 19 2.00000 5.95011098 20 2.00000 5.95858679 21 2.00000 5.94446859 22 2.00000 5.94111309 23 2.00000 5.95985863 24 2.00000 5.96851778 25 2.00000 5.96419277 26 2.00000 5.96297363 27 2.00000 5.94030579 28 2.00000 5.95293658 29 2.00000 5.96527351 30 2.00000 5.96914848 31 2.00000 5.93737443 32 2.00000 5.97992334 33 2.00000 5.92353901 34 2.00000 5.94231802 35 2.00000 5.97267565 36 2.00000 5.94786091 37 2.00000 5.96203363 38 2.00000 5.94686614 39 2.00000 5.95463891 40 2.00000 5.93092236 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.26623279036611E-02 7.38739368044602E-02 2.44101794065346E-02 8.05918269696700E+00 -4.87676416492698E-02 -3.25695298700584E-02 9.76916497419842E-02 8.09335178545042E+00 1.54430419854280E-02 8.08141514142143E+00 8.00613804753693E+00 4.97556214308290E-02 9.24077942928788E-02 7.93977162006315E-02 8.10056689635689E+00 7.97454383304468E+00 6.35607912281048E-02 8.03583830054835E+00 -9.04582237435099E-02 8.05701322119842E+00 8.11003289273770E+00 8.05769378025463E+00 8.11493119530501E+00 8.01523811683614E+00 4.01798562444727E+00 4.08794141385929E+00 4.06939211985752E+00 1.21489390723511E+01 3.99595869410764E+00 4.08174705523475E+00 4.07598495949274E+00 1.21079564292927E+01 4.04220240463206E+00 1.21589466209805E+01 1.21143078128237E+01 4.00464539909446E+00 4.02781672641935E+00 4.07086304639774E+00 1.21615051556250E+01 1.21378370445381E+01 4.08313168727224E+00 1.21362225166504E+01 4.07646911961137E+00 1.20993139784206E+01 1.20765918067658E+01 1.21661394464707E+01 1.21414714828735E+01 1.21110168012505E+01 4.09317099281248E+00 4.56360121268301E+00 -3.77228206145678E-02 -8.27113848348113E-02 3.56041555397370E+00 3.48815322360532E+00 3.69854321775847E+00 -2.29293794813103E-02 3.27464196683006E+00 1.21460803959692E+01 3.50207651639709E+00 2.74845319842401E-02 8.10888577878511E+00 4.51951613411196E+00 3.56872909102514E+00 1.25132197648187E+01 7.23019828263415E-02 5.20625488870251E+00 3.96490198675569E+00 1.15771706366185E+01 -4.25558816391702E-02 -7.71622910354561E-02 1.25511801108537E+01 4.52509484152896E+00 4.45056902855847E+00 8.07463886426589E+00 5.18713914289732E+00 1.21327207711880E+01 1.26194559393190E+01 -4.61265228579156E-02 8.15402829406550E+00 1.16131416210701E+01 3.19248015560917E+00 1.17312854943189E+01 8.01867933315724E+00 3.55442662992095E+00 4.11938998737307E+00 3.51573081388250E+00 8.08950793590180E+00 -3.14049218664464E-02 4.48601898896831E+00 1.16077134963050E+01 4.32344666749916E+00 6.02931076125978E-02 1.31694062388087E+01 1.20866426959920E+01 4.54619928664396E+00 8.05774340578781E+00 7.99010655726581E+00 3.58143117568238E+00 1.12439178105676E+01 1.17464103051289E+01 4.54696031383158E-02 1.16248886791075E+01 4.08696702905051E+00 1.28720681249271E+01 8.12642718060955E+00 -9.14197366819844E-02 1.13694526950495E+01 1.12689189950518E+01 3.66193579453065E+00 8.07604691787361E+00 1.13418887650498E+01 1.21328650944542E+01 1.15755392517005E+01 8.11830339396016E+00 8.10245439762752E+00 1.25706331394240E+01 1.25343448809638E+01 1.23597652943648E+01 8.06909602881935E+00 1.32775708383905E+01 Reduced coordinates (xred) 1.40481234739135E-03 4.57936267688319E-03 1.51315970619232E-03 4.99579717084270E-01 -3.02305153439171E-03 -2.01894871103678E-03 6.05579604963702E-03 5.01697820643828E-01 9.57296891768453E-04 5.00957881437687E-01 4.96291538623558E-01 3.08429529549197E-03 5.72825576303058E-03 4.92177558049107E-03 5.02145077295143E-01 4.94333048621404E-01 3.94006232311111E-03 4.98132624072875E-01 -5.60740406626294E-03 4.99445233709039E-01 5.02731863818251E-01 4.99487420803382E-01 5.03035504113152E-01 4.96855641736353E-01 2.49070432696043E-01 2.53406913800512E-01 2.52257063822175E-01 7.53099138318744E-01 2.47705007932630E-01 2.53022932440922E-01 2.52665746573713E-01 7.50558670135516E-01 2.50571603800894E-01 7.53719495059744E-01 7.50952385293344E-01 2.48243487054258E-01 2.49679851706197E-01 2.52348244912423E-01 7.53878095759333E-01 7.52410936037891E-01 2.53108764231509E-01 7.52310853260807E-01 2.52695759117687E-01 7.50022934276940E-01 7.48614412282379E-01 7.54165370263041E-01 7.52636230803331E-01 7.50748379168595E-01 2.53731089547872E-01 2.82892532461837E-01 -2.33839543770844E-03 -5.12718619109778E-03 2.20706176052569E-01 2.16226715055255E-01 2.29268555364441E-01 -1.42136657585663E-03 2.02991391168848E-01 7.52921932168719E-01 2.17089804395123E-01 1.70373538225503E-03 5.02660755507962E-01 2.80159747772832E-01 2.21221522911462E-01 7.75680490811315E-01 4.48191900881077E-03 3.22729914702819E-01 2.45779837396628E-01 7.17655852801904E-01 -2.63799148238312E-03 -4.78320407596359E-03 7.78033610184044E-01 2.80505565602986E-01 2.75885793852026E-01 5.00537827599532E-01 3.21544951011053E-01 7.52093783978078E-01 7.82265952389317E-01 -2.85933153595227E-03 5.05459089515297E-01 7.19885653876191E-01 1.97898272431099E-01 7.27209260374784E-01 4.97068958885345E-01 2.20334929352201E-01 2.55356375681383E-01 2.17936219016957E-01 5.01459544711612E-01 -1.94675596410017E-03 2.78083297228995E-01 7.19549170496120E-01 2.68005620941069E-01 3.73750227235431E-03 8.16356756055159E-01 7.49237455658471E-01 2.81813806539593E-01 4.99490497034652E-01 4.95297764481039E-01 2.22008910925612E-01 6.96997883028033E-01 7.28146830472093E-01 2.81860981763353E-03 7.20613840858863E-01 2.53346512776561E-01 7.97925099099767E-01 5.03748127378066E-01 -5.66700717737705E-03 7.04779650042359E-01 6.98547678477648E-01 2.26999302162597E-01 5.00625111267050E-01 7.03070992865973E-01 7.52102730415847E-01 7.17554725076367E-01 5.03244542934264E-01 5.02262081386778E-01 7.79239481656997E-01 7.76990013121948E-01 7.66168019904865E-01 5.00194233432686E-01 8.23061758546040E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42786E-01 4.99984E-02 (free atoms) -8.95137410567510E-05 -6.25933431411982E-03 -3.63083232690268E-03 6.56595469430052E-03 1.25499098250784E-02 9.36620130017631E-03 -5.03991993681698E-03 -3.42544767144994E-04 -1.07056033192744E-03 2.48133990854009E-03 6.50327183434300E-03 -1.63496192089373E-02 -6.40693917676985E-04 4.98671347208328E-03 1.12078416054652E-02 1.22500421261324E-02 -3.69579744611174E-03 -1.44980998220099E-03 3.08692520397013E-03 -3.26844120317652E-03 -2.72289498460136E-02 1.19883546082814E-02 -2.35245954718687E-03 9.78198500606783E-03 5.77386494449049E-03 7.36098028363082E-04 9.58499319572782E-03 -1.81229018435786E-02 1.49330255097320E-03 2.33794664867642E-03 2.74772029155774E-03 -3.98431887143978E-03 1.79936656404241E-03 -2.21918811045203E-02 2.23618311679616E-03 9.01113016299860E-03 1.34203778721552E-02 -5.12101372321340E-03 -1.47146522893205E-02 -1.69720582124269E-02 4.77529310004551E-03 7.22838737277532E-03 6.55802630950925E-04 3.30743403520474E-03 5.27740849727397E-03 9.73062612335409E-04 -9.42676794663560E-03 -9.14581849017861E-03 -7.56128451944464E-02 -3.70812122396931E-02 6.37744543128356E-02 1.20299305595437E-01 -4.24672627839793E-03 6.44255563109792E-02 5.61356196771489E-03 3.72596050785194E-02 -6.35893840020543E-02 -7.58977611055014E-02 4.39047776536274E-02 -3.12986161651737E-02 -6.94541357669776E-02 -1.46073731859021E-02 -2.31012210331055E-02 -1.38573803325889E-01 -8.12649597583164E-02 -5.39986776365282E-02 8.19664805000875E-02 3.62149345645256E-02 6.75935596788118E-02 1.29560001824906E-01 3.72675766080065E-02 -1.15847382698685E-02 -1.42786048363010E-01 -1.45203551706752E-02 -3.69257625687199E-02 -4.18630193904987E-02 -2.63478733303253E-02 6.14458118071112E-02 -1.09411897934419E-01 2.43126155904633E-02 4.20458672311832E-02 5.62678153073206E-02 6.87375876617788E-02 -5.06479066538327E-03 -1.13252860312330E-01 3.62973847164125E-02 -3.64452961560582E-02 6.19157583292276E-02 3.21229097726041E-02 1.45395158697786E-03 5.89933608531904E-02 -7.04855722737944E-02 7.76655337591863E-02 1.71250967156051E-02 -1.99332042370183E-02 1.65401936108068E-02 1.16384811215810E-01 -2.57445884844885E-02 6.37280559049433E-02 3.02529859960001E-02 -6.34338571091567E-02 -1.31577619640273E-02 -7.70677404301457E-02 6.12022351315945E-02 -8.67577043473974E-02 1.14838951067853E-01 -5.95516067227391E-02 4.73918019225095E-02 6.61813200736477E-02 -1.14714709292364E-02 -6.63502255282012E-02 -6.23950607040717E-02 3.90898147620155E-02 -7.44216791306531E-02 -5.74155462450426E-02 9.19757630534103E-03 5.78818407198659E-02 1.07444793188895E-01 9.44253730996233E-04 -5.32557872557628E-02 Reduced forces (fred) 1.44402898755728E-03 1.00975113828284E-01 5.85723160166381E-02 -1.05921490908827E-01 -2.02454208311478E-01 -1.51094860086079E-01 8.13036121361249E-02 5.52590660890635E-03 1.72701993457303E-02 -4.00287901456712E-02 -1.04910295691947E-01 2.63750836402432E-01 1.03356264452253E-02 -8.04452894194796E-02 -1.80804063992606E-01 -1.97616764980453E-01 5.96203284693689E-02 2.33882263888494E-02 -4.97980469180475E-02 5.27262494651098E-02 4.39255385979889E-01 -1.93395241480287E-01 3.79497017786357E-02 -1.57802251786764E-01 -9.31435582029702E-02 -1.18746784358633E-02 -1.54624394609932E-01 2.92357299469713E-01 -2.40898452610914E-02 -3.77155807834101E-02 -4.43260185963313E-02 6.42747345615117E-02 -2.90272470689307E-02 3.57997769113854E-01 -3.60739390848676E-02 -1.45366879011034E-01 -2.16496533857054E-01 8.26118110437424E-02 2.37375672123162E-01 2.73791975934914E-01 -7.70346717625868E-02 -1.16607805420209E-01 -1.05793590797314E-02 -5.33552789201519E-02 -8.51347598623238E-02 -1.56973734125323E-02 1.52071916704804E-01 1.47539661049160E-01 1.21978077335901E+00 5.98191347336638E-01 -1.02880473552096E+00 -1.94065941621956E+00 6.85078712590056E-02 -1.03930826434320E+00 -9.05575625499797E-02 -6.01069167293626E-01 1.02581919508494E+00 1.22437701556409E+00 -7.08268595141167E-01 5.04906939195915E-01 1.12042893268944E+00 2.35645053636363E-01 3.72667172949716E-01 2.23546224921804E+00 1.31096026351180E+00 8.71102636046370E-01 -1.32227714374193E+00 -5.84216620557846E-01 -1.09041425814731E+00 -2.09005227638208E+00 -6.01197763412151E-01 1.86884132843341E-01 2.30341387166717E+00 2.34241285511560E-01 5.95683644850499E-01 6.75331103279742E-01 4.25041925410711E-01 -9.91239248476995E-01 1.76502456869491E+00 -3.92209299505289E-01 -6.78280790994092E-01 -9.07708195535890E-01 -1.10886963215445E+00 8.17048248724868E-02 1.82698668700594E+00 -5.85546700252289E-01 5.87932796553462E-01 -9.98820390685179E-01 -5.18204382128537E-01 -2.34550384478944E-02 -9.51676492790369E-01 1.13706798940951E+00 -1.25289459202996E+00 -2.76260781642203E-01 3.21560962522002E-01 -2.66825168424949E-01 -1.87751108514682E+00 4.15309779319418E-01 -1.02805623986898E+00 -4.88038911374423E-01 1.02331024686048E+00 2.12260033634256E-01 1.24325103467763E+00 -9.87309887733196E-01 1.39956880912998E+00 -1.85257338465518E+00 9.60682073478828E-01 -7.64521010302646E-01 -1.06763211427578E+00 1.85056912560899E-01 1.07035688445802E+00 1.00655246081105E+00 -6.30593973262811E-01 1.20056497135135E+00 9.26223305332677E-01 -1.48374614259078E-01 -9.33745532986593E-01 -1.73329138180579E+00 -1.52326306896638E-02 8.59118383888675E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.80115E-04 2.17028E-04 (free atoms) -5.11253872911685E-08 -3.18890635781352E-06 -2.99955284502943E-06 6.75940654077258E-06 9.76566396816695E-06 1.07177951292948E-05 -2.17158015567103E-06 8.46837022852031E-07 2.12638604460606E-06 3.66477125008772E-06 6.31122177710497E-06 -1.38969359753169E-05 -1.78715990068788E-06 3.89243942929846E-06 8.02341746759701E-06 9.21101839043535E-06 -2.82956827267613E-06 2.22774276668210E-09 1.85087478740974E-07 -1.64966221206313E-06 -1.90154020884498E-05 8.62356440962550E-06 -1.58193148484203E-06 4.17074304256963E-06 8.53393128413572E-06 -2.22752473013222E-07 4.51732735301489E-06 -5.17710245656924E-06 1.52892004501158E-06 -1.19614015536790E-07 7.07402399221387E-07 1.48189778991574E-06 1.90654621261251E-06 -1.88037813435380E-06 4.28023828661134E-06 6.40996135121461E-06 1.25292631752180E-05 -1.93595521577987E-06 -2.08790763621237E-06 -4.20924754148536E-06 2.10770074565345E-06 -9.30769085685473E-07 -2.08561281087677E-06 3.06567918415573E-06 -6.99409655946021E-07 2.97063770158234E-06 -6.42279883031014E-06 -5.23356842352192E-06 -1.40153299442585E-04 -6.15964777095123E-05 -1.29929415213714E-04 9.23370969470551E-05 -2.43519362524900E-04 -1.22329616746599E-04 5.80115446975856E-04 -2.62856446485034E-04 2.69010788040981E-04 -3.32210686859385E-04 -2.33189536450124E-05 3.45309768253167E-04 -3.97746719912718E-04 -2.96938865371838E-04 3.19323844566380E-04 -2.02110019801151E-04 1.39670727062804E-05 -2.56655740136332E-04 3.31045587795082E-05 -8.82093491593869E-05 3.45115974607702E-04 -1.90118107490231E-04 -2.52630370318865E-04 3.61008414244002E-04 1.18557288490461E-04 4.11543590638888E-04 -3.11252584335121E-04 8.51062904072700E-05 -1.28302037230494E-04 -1.84158444749025E-04 2.01252711611646E-04 2.98832405749296E-04 -2.68179832447388E-04 5.04803019404250E-04 -5.56754645997059E-05 -2.02301540414820E-04 -1.49159424473896E-05 2.96903301203611E-04 3.09898128451648E-04 -4.54764168926802E-04 -2.96773361875689E-04 -3.61094150146648E-04 -4.69785024756684E-04 -1.42233231669711E-04 -1.26746001151362E-04 4.98966118672610E-04 -1.70599228236657E-04 3.62891897267443E-06 1.61081700667690E-04 3.85932933927994E-04 2.82316935915337E-04 5.18211513976886E-04 3.23880033184982E-04 -2.13814535304777E-04 -3.89276706537823E-04 1.59857595613282E-04 -2.05971149212483E-04 1.32719238122647E-04 4.65821188149982E-05 -2.32512731155459E-04 -4.00066277739946E-04 -2.07953562725838E-04 2.19588233788810E-04 4.38225087530181E-04 1.14156462216002E-04 2.57016266499146E-04 -3.46597139294836E-04 3.47601917226887E-04 1.16147281034535E-04 -3.84998081177823E-04 -3.18428298558225E-04 -1.69167388282468E-04 Kinetic energy of ions (ekin) [Ha]= 8.26343314291220E-02 Total energy (etotal) [Ha]= -1.23615428017745E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 3.42040E-04 Relative = 2.76697E-07 --- Iteration: (33/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1552937515 -1.236E+03 3.583E-06 6.807E+00 ETOT 2 -1236.1550089482 2.848E-04 1.926E-06 1.189E+00 ETOT 3 -1236.1533441874 1.665E-03 7.677E-06 3.049E+00 ETOT 4 -1236.1554853859 -2.141E-03 3.458E-06 1.695E-02 ETOT 5 -1236.1557198180 -2.344E-04 1.343E-06 2.198E-03 ETOT 6 -1236.1557223122 -2.494E-06 2.143E-06 4.273E-04 ETOT 7 -1236.1557159893 6.323E-06 1.819E-06 2.521E-04 ETOT 8 -1236.1544056563 1.310E-03 5.881E-05 7.813E-04 ETOT 9 -1236.1535353270 8.703E-04 6.416E-05 1.360E-03 ETOT 10 -1236.0748278945 7.871E-02 2.415E-03 2.847E-01 ETOT 11 -1236.0439412831 3.089E-02 5.508E-03 8.981E-01 ETOT 12 -1236.1476692237 -1.037E-01 7.686E-05 2.213E-02 ETOT 13 -1236.1556068456 -7.938E-03 1.986E-06 7.906E-04 ETOT 14 -1236.1557090376 -1.022E-04 1.658E-06 1.297E-04 ETOT 15 -1236.1556176434 9.139E-05 2.688E-06 1.041E-04 ETOT 16 -1236.1508100058 4.808E-03 2.040E-04 2.516E-03 ETOT 17 -1236.1521422722 -1.332E-03 1.434E-04 2.748E-03 ETOT 18 -1236.1534986357 -1.356E-03 4.086E-05 1.652E-03 ETOT 19 -1235.7815074514 3.720E-01 2.322E-02 1.374E+00 ETOT 20 -1236.0858441342 -3.043E-01 1.043E-02 4.985E-02 ETOT 21 -1236.1554898501 -6.965E-02 8.041E-06 2.331E-04 ETOT 22 -1236.1557119280 -2.221E-04 2.878E-06 5.942E-05 ETOT 23 -1236.1556128534 9.907E-05 2.079E-06 9.360E-05 ETOT 24 -1236.1542019591 1.411E-03 3.994E-05 2.128E-03 ETOT 25 -1236.1510033041 3.199E-03 1.823E-04 6.977E-03 ETOT 26 -1236.1513786793 -3.754E-04 1.006E-04 6.018E-03 ETOT 27 -1236.1527750110 -1.396E-03 6.881E-05 3.371E-03 ETOT 28 -1236.1536863096 -9.113E-04 5.859E-05 2.186E-03 ETOT 29 -1235.0547996922 1.099E+00 1.191E-01 2.051E+01 ETOT 30 -1236.1351986668 -1.080E+00 5.340E-04 6.393E-02 ETOT 31 -1236.1556677729 -2.047E-02 2.386E-06 2.831E-04 ETOT 32 -1236.1557220269 -5.425E-05 1.455E-06 4.197E-04 ETOT 33 -1236.1557224298 -4.029E-07 1.822E-06 5.856E-05 ETOT 34 -1236.1556395176 8.291E-05 2.586E-06 8.037E-05 ETOT 35 -1236.1552452563 3.943E-04 8.476E-06 6.887E-04 ETOT 36 -1236.1422111588 1.303E-02 4.114E-04 7.043E-03 ETOT 37 -1236.1523703001 -1.016E-02 5.377E-05 3.017E-03 ETOT 38 -1236.1555100358 -3.140E-03 4.435E-06 3.505E-04 ETOT 39 -1236.1469044195 8.606E-03 5.386E-04 2.840E-03 ETOT 40 -1236.1318121717 1.509E-02 3.678E-03 2.348E-02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57922617E-02 sigma(3 2)= -5.06255315E-05 sigma(2 2)= 1.59053435E-02 sigma(3 1)= -7.25409228E-05 sigma(3 3)= 1.57221883E-02 sigma(2 1)= 8.72329489E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 2.348E-02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26004309 2 2.00000 5.24710006 3 2.00000 5.23639524 4 2.00000 5.25078846 5 2.00000 5.24848674 6 2.00000 5.23296295 7 2.00000 5.25296891 8 2.00000 5.23673640 9 2.00000 10.72482624 10 2.00000 10.76835592 11 2.00000 10.78092865 12 2.00000 10.77500495 13 2.00000 10.73608585 14 2.00000 10.75674401 15 2.00000 10.78571470 16 2.00000 10.75255048 17 2.00000 5.97771372 18 2.00000 5.97713392 19 2.00000 5.95785416 20 2.00000 5.95805833 21 2.00000 5.93863793 22 2.00000 5.93976006 23 2.00000 5.97176488 24 2.00000 5.95584837 25 2.00000 5.95116981 26 2.00000 5.97425986 27 2.00000 5.93692219 28 2.00000 5.95037622 29 2.00000 5.96261615 30 2.00000 5.97712144 31 2.00000 5.94171386 32 2.00000 5.98280682 33 2.00000 5.92815035 34 2.00000 5.95219749 35 2.00000 5.97695907 36 2.00000 5.95688243 37 2.00000 5.95490408 38 2.00000 5.95228258 39 2.00000 5.95406115 40 2.00000 5.93348062 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.26851984790283E-02 7.35232453132908E-02 2.40861326935604E-02 8.05984702505490E+00 -4.78112953016439E-02 -3.15713233524913E-02 9.74708752926707E-02 8.09341217856989E+00 1.55977597346363E-02 8.08177664643533E+00 8.00675877636481E+00 4.83604431727108E-02 9.23052100434740E-02 7.97779562640302E-02 8.10138856973247E+00 7.97549586728944E+00 6.32612555300566E-02 8.03581140685197E+00 -9.03846520653315E-02 8.05684008963888E+00 8.10812400252038E+00 8.05858792514887E+00 8.11478858262840E+00 8.01571025869588E+00 4.01874854002782E+00 4.08794082427632E+00 4.06980209739290E+00 1.21483699975164E+01 3.99611377369419E+00 4.08174510895466E+00 4.07610695031207E+00 1.21080815135511E+01 4.04235273035850E+00 1.21586328592789E+01 1.21146768254653E+01 4.00524457763747E+00 4.02898107240397E+00 4.07067020646064E+00 1.21612009835829E+01 1.21373980618481E+01 4.08335179308397E+00 1.21361451961496E+01 4.07633304364086E+00 1.20996000015706E+01 1.20765644080170E+01 1.21663962265344E+01 1.21408815171562E+01 1.21104975630483E+01 4.06937696431805E+00 4.55267483393113E+00 -4.15584430619100E-02 -5.57545894862638E-02 3.53681755481341E+00 3.48614741107215E+00 3.75737182571089E+00 -4.42104847060937E-02 3.29139199847855E+00 1.21044328872666E+01 3.50650564174730E+00 5.74038708025280E-02 8.06226817073409E+00 4.48905851744147E+00 3.59629783245297E+00 1.24742926256352E+01 6.08882578314129E-02 5.17484818083923E+00 3.98032356543346E+00 1.15744068291714E+01 -2.00897281716913E-03 -7.68201774768524E-02 1.25320929164741E+01 4.55831967816725E+00 4.44145276228130E+00 8.11407164127170E+00 5.15259736512440E+00 1.21353586927516E+01 1.26043477958672E+01 -5.53467102815923E-02 8.15467189606201E+00 1.16449786715863E+01 3.17227968621559E+00 1.17878974977744E+01 8.02355183211951E+00 3.53460829005928E+00 4.10110762171074E+00 3.54816998088338E+00 8.11540168100213E+00 -7.00169919412584E-02 4.46197464194251E+00 1.15732681393880E+01 4.28391933418676E+00 3.75414350409568E-02 1.31687808580889E+01 1.21379115869186E+01 4.52789225452337E+00 8.06019859083573E+00 8.02206353838844E+00 3.61572446148709E+00 1.12789343767915E+01 1.18015847411608E+01 6.86027751706132E-02 1.16026484832442E+01 4.04074581052440E+00 1.28959646174534E+01 8.09530891190980E+00 -6.22127562658555E-02 1.13640743716314E+01 1.12524805199172E+01 3.63137512315407E+00 8.05422364530292E+00 1.13533527012184E+01 1.21681692673798E+01 1.15914864356000E+01 8.13287119849690E+00 8.06087438406064E+00 1.26050305060611E+01 1.25538105183666E+01 1.23365317303520E+01 8.03748903520588E+00 1.32539753826171E+01 Reduced coordinates (xred) 1.40623006876598E-03 4.55762370377265E-03 1.49307241306635E-03 4.99620898039049E-01 -2.96376869446288E-03 -1.95707100601522E-03 6.04211048857275E-03 5.01701564345723E-01 9.66887671911271E-04 5.00980290728971E-01 4.96330016908997E-01 2.99780975648872E-03 5.72189668020271E-03 4.94534623652898E-03 5.02196011908235E-01 4.94392064158902E-01 3.92149444037235E-03 4.98130956962731E-01 -5.60284344026006E-03 4.99434501477399E-01 5.02613533849746E-01 4.99542847844819E-01 5.03026663712915E-01 4.96884909281907E-01 2.49117724979171E-01 2.53406877252923E-01 2.52282477870825E-01 7.53063862006543E-01 2.47714621142664E-01 2.53022811793197E-01 2.52673308648095E-01 7.50566423968724E-01 2.50580922324461E-01 7.53700045322963E-01 7.50975259974071E-01 2.48280629461653E-01 2.49752028210869E-01 2.52336290980512E-01 7.53859240474814E-01 7.52383723992165E-01 2.53122408344478E-01 7.52306060249479E-01 2.52687323920546E-01 7.50040664531943E-01 7.48612713864603E-01 7.54181287771850E-01 7.52599659488695E-01 7.50716192173473E-01 2.52256124347243E-01 2.82215218469727E-01 -2.57616138112184E-03 -3.45616461234711E-03 2.19243362491004E-01 2.16102376980847E-01 2.32915274941650E-01 -2.74055847498542E-03 2.04029706887296E-01 7.50340249708195E-01 2.17364360919349E-01 3.55840171558110E-03 4.99770982150418E-01 2.78271714197786E-01 2.22930478342894E-01 7.73267441013160E-01 3.77439496844003E-03 3.20783048026774E-01 2.46735803801972E-01 7.17484527470984E-01 -1.24533976876967E-04 -4.76199683929401E-03 7.76850416363202E-01 2.82565136047291E-01 2.75320686706691E-01 5.02982221320477E-01 3.19403744859482E-01 7.52257305783943E-01 7.81329415482894E-01 -3.43088063687014E-03 5.05498985682863E-01 7.21859197011729E-01 1.96646067937905E-01 7.30718575119628E-01 4.97370999643644E-01 2.19106412641083E-01 2.54223072292114E-01 2.19947086679610E-01 5.03064668995039E-01 -4.34027498077069E-03 2.76592815062715E-01 7.17413941365514E-01 2.65555365780488E-01 2.32715154897240E-03 8.16317989404149E-01 7.52415556836644E-01 2.80678974104178E-01 4.99642691208398E-01 4.97278741980670E-01 2.24134713338140E-01 6.99168520784385E-01 7.31567032021001E-01 4.25260926568007E-03 7.19235196004278E-01 2.50481311162103E-01 7.99406415931074E-01 5.01819140723002E-01 -3.85649914426511E-03 7.04446253792061E-01 6.97528675798860E-01 2.25104880341639E-01 4.99272311020838E-01 7.03781629440813E-01 7.54291196589807E-01 7.18543273161252E-01 5.04147584835987E-01 4.99684582874191E-01 7.81371735923855E-01 7.78196666202314E-01 7.64727797270284E-01 4.98234951267108E-01 8.21599102646180E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.31658E-01 5.03449E-02 (free atoms) -1.31277650354655E-03 -6.13972595803145E-03 -2.27956158907783E-03 3.85071252117802E-03 1.23241835010691E-02 7.60903146719796E-03 -7.29190404728226E-03 -2.41599427163251E-04 9.14153845454613E-04 4.48778697767536E-04 4.44706773225708E-03 -1.35854866858062E-02 -3.80282830288908E-03 4.12796120767846E-03 8.34723648474871E-03 9.51511374405144E-03 -3.38437397451979E-03 -1.33470778282031E-03 3.65105973717308E-03 -5.35493742763065E-03 -2.71523610308805E-02 9.91608911635996E-03 -4.61290762143874E-03 6.98147446274472E-03 -1.67595464137270E-03 -1.94865401417954E-03 1.08840255640963E-02 -1.44384271200562E-02 -1.02875858751018E-03 4.29865025909344E-03 -1.65806175842339E-03 -6.15606049879612E-03 4.11917680238168E-03 -1.96227273425783E-02 1.13181085481244E-02 -1.04248436877974E-03 1.02316694891014E-02 -8.68804176540971E-03 -1.64115448851786E-02 -1.57159688280038E-02 8.94734508222852E-03 8.11109639248881E-03 -9.41910995196927E-03 2.05886684748615E-03 9.86722813425532E-03 -3.74672340645556E-03 -1.81644447549428E-04 -5.06862312080233E-03 -5.04343629697718E-02 -2.68802538936506E-02 6.95120486089902E-02 9.56926268408640E-02 2.53578469930441E-02 6.35831484192584E-02 -8.40381184431759E-02 6.83797258704054E-02 -8.05681091629903E-02 -1.56540331239961E-02 4.05695225142837E-02 -6.51777043412113E-02 9.38776277541182E-03 2.51005077925137E-02 -5.51451932630234E-02 -8.12873520203962E-02 -7.64857602473197E-02 -1.08883787621613E-02 6.36055183947140E-02 3.78402258414451E-02 8.28853729159572E-03 1.27459854189387E-01 5.94205588795969E-02 -5.53113446989135E-02 -1.31657616426284E-01 -7.20738024533406E-02 1.08066363911649E-02 -4.82428789093918E-02 -1.00264715318516E-02 7.17619192365433E-02 -1.08624654952963E-01 -2.00760063268605E-02 6.69733709672813E-02 -3.60420266461218E-02 6.15782191691594E-02 1.71668744625498E-02 -1.00283241738609E-01 -5.87313980863446E-03 -6.71484664922289E-02 1.13046889871215E-01 5.90575976568109E-02 4.74293782750213E-02 1.00446494542835E-01 -4.96950512846007E-02 7.51549526102250E-02 -6.15312073092844E-02 -8.32836926772317E-04 1.43647693042511E-02 8.05863231651208E-02 -6.50871940873795E-02 1.52599659137930E-02 -5.70947051397654E-02 -8.32482236406182E-02 1.50441452938142E-02 -1.06267724525226E-02 3.03206897453102E-02 -5.32385889344736E-02 9.98311227635059E-02 -5.49695931950471E-02 7.00483932855316E-02 1.06375637677146E-01 2.06732994546132E-02 -7.82363994945315E-02 -1.10365918168526E-01 1.88256957204168E-02 -8.17303907645935E-02 1.63754240232981E-02 -3.87498525966311E-02 3.35702220650515E-02 1.24146292654257E-01 5.13874671584922E-02 -2.57770901600601E-02 Reduced forces (fred) 2.11776125422292E-02 9.90456007579260E-02 3.67737173610428E-02 -6.21194068942501E-02 -1.98812808105475E-01 -1.22748327532231E-01 1.17632451671147E-01 3.89746392098376E-03 -1.47470615833888E-02 -7.23966444619573E-03 -7.17397646350022E-02 2.19160056911711E-01 6.13469422598884E-02 -6.65919620052580E-02 -1.34656995760360E-01 -1.53497104512746E-01 5.45964682767826E-02 2.15314063020661E-02 -5.88986230889250E-02 8.63854507784636E-02 4.38019860932347E-01 -1.59965609281673E-01 7.44150813455370E-02 -1.12624624790318E-01 2.70363751464595E-02 3.14355410686178E-02 -1.75580287789618E-01 2.32919628315790E-01 1.65958567257440E-02 -6.93455050388981E-02 2.67477284946187E-02 9.93091083499913E-02 -6.64502526348613E-02 3.16552372441358E-01 -1.82582882078962E-01 1.68172800044063E-02 -1.65056528293245E-01 1.40154841103178E-01 2.64749816788135E-01 2.53528835766076E-01 -1.44337902850298E-01 -1.30847601422439E-01 1.51948378506599E-01 -3.32134862669384E-02 -1.59177387566362E-01 6.04418622594610E-02 2.93027466614212E-03 8.17666497571730E-02 8.13603377956947E-01 4.33630248910300E-01 -1.12136317833297E+00 -1.54370631170585E+00 -4.09070894453879E-01 -1.02571860312883E+00 1.35569665236962E+00 -1.10309663245428E+00 1.29971872173544E+00 2.52529693613196E-01 -6.54464508246191E-01 1.05144186021090E+00 -1.51442688194781E-01 -4.04919517684080E-01 8.89598140533182E-01 1.31132149381184E+00 1.23386257381940E+00 1.75650513255788E-01 -1.02607947390272E+00 -6.10435698091515E-01 -1.33710064758947E-01 -2.05617285152465E+00 -9.58568019457398E-01 8.92278483091957E-01 2.12389083852187E+00 1.16268920008736E+00 -1.74331851429826E-01 7.78250520712917E-01 1.61746290167141E-01 -1.15765792331945E+00 1.75232482369428E+00 3.23864635173613E-01 -1.08040942015670E+00 5.81427282927604E-01 -9.93375234155912E-01 -2.76934737136754E-01 1.61776176849716E+00 9.47450528993971E-02 1.08323404809238E+00 -1.82366398722779E+00 -9.52712756110402E-01 -7.65127189215885E-01 -1.62039535054634E+00 8.01676857049392E-01 -1.21239408437699E+00 9.92616842342354E-01 1.34352631223947E-02 -2.31731385930577E-01 -1.30001254865794E+00 1.04998175555366E+00 -2.46172630799585E-01 9.21047520576608E-01 1.34295412838896E+00 -2.42691028671433E-01 1.71430299800440E-01 -4.89131103203474E-01 8.58840941853678E-01 -1.61046821894637E+00 8.86765373347035E-01 -1.13001545061100E+00 -1.71604384491430E+00 -3.33500123316119E-01 1.26210375545124E+00 1.78041475188359E+00 -3.03694717819692E-01 1.31846856175559E+00 -2.64167117741093E-01 6.25109728992687E-01 -5.41552315972761E-01 -2.00271872423319E+00 -8.28978783569835E-01 4.15834093923137E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.19731E-04 2.02619E-04 (free atoms) 1.65372567878383E-07 -3.73148859769721E-06 -3.11067384619573E-06 6.23969407636497E-06 9.46780538832017E-06 9.29735830729717E-06 -2.52137059512734E-06 4.20056630083815E-07 1.04587961835742E-06 3.22440346578866E-06 5.88788066426788E-06 -1.35053130716332E-05 -9.05050109741482E-07 3.76388348374242E-06 8.20116541285036E-06 9.38700032557308E-06 -2.92858757947273E-06 -4.38099075540806E-07 1.06073166964450E-06 -1.87011824131014E-06 -1.92393594959942E-05 8.89191690706778E-06 -1.48721921191729E-06 5.23604693136779E-06 6.57875368255644E-06 7.11593660162285E-08 4.20267633685399E-06 -6.32964589890305E-06 1.37018594975469E-06 2.25433761217177E-07 1.23978455721252E-06 5.70960785586692E-07 1.36440709356943E-06 -4.74588545022746E-06 3.12475995953201E-06 5.62768837659976E-06 1.05148124652959E-05 -2.03986476891782E-06 -3.90085533333074E-06 -5.19071896634909E-06 2.21814515233235E-06 1.37687340296294E-07 -9.99863065145161E-07 2.58407938972238E-06 3.28413142617111E-07 2.11436420787210E-06 -5.59821440882376E-06 -5.01450272064537E-06 -2.88321391395669E-04 -1.35571795220231E-04 5.56745429470584E-05 3.73222601494451E-04 -1.90813608807831E-04 7.09031529257646E-05 4.69000695393738E-04 -1.16823931536635E-04 4.58750046654300E-05 -4.28747298141186E-04 9.37833569823255E-05 1.92598352267456E-04 -4.59067661698816E-04 -2.58553031827911E-04 1.85183766813874E-04 -4.91692791165606E-04 -1.98810969332241E-04 -3.18969460975712E-04 2.31191963569104E-04 2.70209912533720E-05 4.08947051031221E-04 1.76910331630561E-04 -9.96041670842806E-05 2.45037075524201E-04 -2.63520643622406E-04 2.89784489413093E-04 -3.20602029221139E-04 -3.56037453398259E-05 -1.53939834172771E-04 1.03065360094909E-05 -1.42084060238458E-04 2.82424514021053E-04 -1.01911057929304E-04 5.19731331636220E-04 1.30655290150784E-04 -1.62266045740217E-04 -2.95704582823421E-04 3.03264126784444E-04 1.54100543635053E-04 -2.19611534653493E-04 -1.45406420144236E-04 -2.68234293002296E-04 -2.30720778922502E-04 -2.73250208722133E-04 9.95358248461657E-05 4.25182470802002E-04 -1.70405753823991E-04 4.15010308414464E-05 4.07180031056202E-04 2.34376429093757E-04 3.60368858090606E-04 4.73471409189863E-04 9.61535271000700E-05 -1.92146177375943E-04 -4.66196833230622E-04 2.69746342842745E-04 -3.60759891876042E-04 3.83530208359449E-04 -1.22270061736631E-04 -6.52129751510433E-05 -1.50720187482183E-04 -1.86608176932647E-04 6.98189918272894E-07 1.93019831850019E-04 1.77656092547412E-04 1.41907964940640E-05 -4.03363767933671E-04 2.82181579705794E-04 2.30525573600530E-04 -3.77569632477513E-05 -2.46655580933238E-04 -2.56698963616699E-04 Kinetic energy of ions (ekin) [Ha]= 7.20376630902629E-02 Total energy (etotal) [Ha]= -1.23613181217174E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 2.24680E-02 Relative = 1.81759E-05 --- Iteration: (34/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1599978085 -1.236E+03 5.125E-06 9.615E+00 ETOT 2 -1236.1579916859 2.006E-03 3.469E-06 4.507E+00 ETOT 3 -1236.1526763528 5.315E-03 1.670E-05 9.564E+00 ETOT 4 -1236.1611984683 -8.522E-03 6.298E-06 1.029E-01 ETOT 5 -1236.1618694150 -6.709E-04 1.192E-06 1.252E-02 ETOT 6 -1236.1618627763 6.639E-06 1.181E-06 4.081E-03 ETOT 7 -1236.1615448125 3.180E-04 3.978E-06 2.135E-03 ETOT 8 -1236.1584059717 3.139E-03 5.919E-05 8.372E-03 ETOT 9 -1236.1382274457 2.018E-02 7.176E-04 1.721E-02 ETOT 10 -1236.0438823683 9.435E-02 9.155E-03 1.878E-01 ETOT 11 -1236.1513225597 -1.074E-01 2.425E-04 3.691E-02 ETOT 12 -1236.1594393533 -8.117E-03 4.964E-05 4.173E-03 ETOT 13 -1236.1575867609 1.853E-03 8.406E-05 7.486E-03 ETOT 14 -1234.0857683049 2.072E+00 3.841E-01 5.410E+01 ETOT 15 -1236.1330106854 -2.047E+00 6.183E-04 1.471E-01 ETOT 16 -1236.1617366498 -2.873E-02 2.686E-06 5.849E-03 ETOT 17 -1236.1618759661 -1.393E-04 4.226E-07 1.372E-03 ETOT 18 -1236.1614700441 4.059E-04 5.573E-06 1.441E-03 ETOT 19 -1236.1547626734 6.707E-03 8.059E-05 6.252E-03 ETOT 20 -1233.8347543323 2.320E+00 9.704E-01 5.946E+01 ETOT 21 -1236.1286053428 -2.294E+00 9.196E-04 7.485E-02 ETOT 22 -1236.1617058226 -3.310E-02 3.154E-05 1.299E-03 ETOT 23 -1236.1618280925 -1.223E-04 6.496E-06 3.631E-04 ETOT 24 -1236.1616858766 1.422E-04 3.412E-06 2.756E-04 ETOT 25 -1236.1450758194 1.661E-02 5.159E-04 7.914E-03 ETOT 26 -1234.7918553742 1.353E+00 7.346E-02 1.665E+01 ETOT 27 -1236.1483983932 -1.357E+00 1.988E-04 3.285E-02 ETOT 28 -1236.1617298658 -1.333E-02 5.024E-06 3.313E-04 ETOT 29 -1236.1109268741 5.080E-02 4.752E-03 7.140E-02 ETOT 30 -1235.2124334783 8.985E-01 8.912E-02 9.687E+00 ETOT 31 -1236.1559906669 -9.436E-01 1.511E-04 1.945E-02 ETOT 32 -1236.1615478743 -5.557E-03 6.761E-06 2.752E-04 ETOT 33 -1236.1574960927 4.052E-03 1.078E-04 3.902E-03 ETOT 34 -1236.1505496970 6.946E-03 3.015E-04 6.649E-03 ETOT 35 -1233.3920749281 2.758E+00 9.260E-01 9.461E+01 ETOT 36 -1236.1419730405 -2.750E+00 8.228E-04 1.243E-01 ETOT 37 -1236.1613068806 -1.933E-02 4.302E-05 7.742E-04 ETOT 38 -1236.1501890008 1.112E-02 4.009E-04 5.715E-03 ETOT 39 -1236.1516122430 -1.423E-03 5.681E-04 4.675E-03 ETOT 40 -1236.1568222363 -5.210E-03 7.299E-05 2.587E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57919087E-02 sigma(3 2)= -5.28353653E-05 sigma(2 2)= 1.59033625E-02 sigma(3 1)= -6.47382879E-05 sigma(3 3)= 1.57223447E-02 sigma(2 1)= 1.40625187E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 2.587E-03 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25920347 2 2.00000 5.25221696 3 2.00000 5.23644123 4 2.00000 5.24581673 5 2.00000 5.25199218 6 2.00000 5.23568292 7 2.00000 5.25110378 8 2.00000 5.22424175 9 2.00000 10.72444118 10 2.00000 10.76535360 11 2.00000 10.78430798 12 2.00000 10.77538688 13 2.00000 10.73511828 14 2.00000 10.75545009 15 2.00000 10.78447469 16 2.00000 10.75098843 17 2.00000 5.99029815 18 2.00000 5.96547475 19 2.00000 5.95393286 20 2.00000 5.96049178 21 2.00000 5.94769792 22 2.00000 5.94184031 23 2.00000 5.96095051 24 2.00000 5.94578786 25 2.00000 5.95627111 26 2.00000 5.96984794 27 2.00000 5.93977218 28 2.00000 5.95676041 29 2.00000 5.96763639 30 2.00000 5.97645131 31 2.00000 5.93355687 32 2.00000 5.98074329 33 2.00000 5.92148125 34 2.00000 5.95181227 35 2.00000 5.96828537 36 2.00000 5.94212029 37 2.00000 5.94472583 38 2.00000 5.94644598 39 2.00000 5.96073544 40 2.00000 5.93387438 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.26954024172367E-02 7.31276390849208E-02 2.37880446372954E-02 8.06043063578228E+00 -4.68740805716057E-02 -3.07100582085990E-02 9.71873756229588E-02 8.09343579677644E+00 1.56522179090995E-02 8.08206002211459E+00 8.00731562366978E+00 4.70545588165023E-02 9.22267842709305E-02 8.01504928973800E-02 8.10220712943946E+00 7.97642123310980E+00 6.29750737122102E-02 8.03575068073324E+00 -9.02460774095809E-02 8.05663919755016E+00 8.10618502083850E+00 8.05947216363604E+00 8.11463375146262E+00 8.01628532622241E+00 4.01930137518378E+00 4.08795564573249E+00 4.07023265512489E+00 1.21476731431713E+01 3.99623273129759E+00 4.08179214198699E+00 4.07623291640418E+00 1.21080706214498E+01 4.04247528605077E+00 1.21579974438905E+01 1.21149327648156E+01 4.00577093676978E+00 4.02991968891241E+00 4.07045507344395E+00 1.21607249845584E+01 1.21367989007448E+01 4.08357531630270E+00 1.21362500541185E+01 4.07626914699834E+00 1.20998307942986E+01 1.20766574893943E+01 1.21665623193123E+01 1.21403518399917E+01 1.21100139007064E+01 4.03550671453335E+00 4.53648685363896E+00 -2.65879120251561E-02 -8.06686453592119E-03 3.52225283221213E+00 3.50233385419047E+00 3.79234335683722E+00 -4.62941657886374E-02 3.28381696776314E+00 1.20603309363410E+01 3.52083318779356E+00 6.60042024377312E-02 8.01707224644535E+00 4.46780552774638E+00 3.60576584438791E+00 1.24148812065856E+01 3.25397889598934E-02 5.14246099650737E+00 4.01114037946951E+00 1.15825748348692E+01 3.92335285670740E-02 -4.17802247093439E-02 1.25312592774369E+01 4.57410225663380E+00 4.39786489983399E+00 8.13259576214851E+00 5.12301873705309E+00 1.21256000221201E+01 1.25886679724844E+01 -4.40652156560175E-02 8.12561148201781E+00 1.16696265238743E+01 3.17209794402331E+00 1.18352317606461E+01 8.04481039118740E+00 3.52197342077291E+00 4.06024907080838E+00 3.57638363923939E+00 8.12032804462881E+00 -7.53272287971449E-02 4.45693770493946E+00 1.15540666377045E+01 4.27730251171466E+00 5.64306586817121E-03 1.31893134037779E+01 1.21716791901524E+01 4.51211813587916E+00 8.06604361195610E+00 8.07154256347706E+00 3.62830646150113E+00 1.13159915821857E+01 1.18411045869669E+01 6.47003085583298E-02 1.15864594436324E+01 3.99372766240439E+00 1.29260173934956E+01 8.05427520223434E+00 -1.47136950100945E-02 1.13449986827022E+01 1.12558764000216E+01 3.63179175703422E+00 8.03872528248708E+00 1.13420284030335E+01 1.21714690608242E+01 1.16110704702099E+01 8.12114155325898E+00 8.02178164404078E+00 1.26270694553652E+01 1.25804499956839E+01 1.23522139017153E+01 8.01976491263270E+00 1.32262310456672E+01 Reduced coordinates (xred) 1.40686259947721E-03 4.53310051636306E-03 1.47459426802180E-03 4.99657075414974E-01 -2.90567180209985E-03 -1.90368214350907E-03 6.02453666128608E-03 5.01703028411918E-01 9.70263473207036E-04 5.00997856870228E-01 4.96364535250315E-01 2.91685944654415E-03 5.71703515432191E-03 4.96843936555836E-03 5.02246753508496E-01 4.94449426550613E-01 3.90375434972418E-03 4.98127192618584E-01 -5.59425335241642E-03 4.99422048401619E-01 5.02493338545025E-01 4.99597660799168E-01 5.03017065902206E-01 4.96920557074371E-01 2.49151994611861E-01 2.53407796018406E-01 2.52309167662833E-01 7.53020664785476E-01 2.47721995191385E-01 2.53025727318241E-01 2.52681117145188E-01 7.50565748779554E-01 2.50588519414683E-01 7.53660656634071E-01 7.50991125367995E-01 2.48313257875264E-01 2.49810211997907E-01 2.52322955125543E-01 7.53829733827929E-01 7.52346582665839E-01 2.53136264298683E-01 7.52312560277637E-01 2.52683363039177E-01 7.50054971114892E-01 7.48618483875022E-01 7.54191583677292E-01 7.52566825393981E-01 7.50686210486119E-01 2.50156545464215E-01 2.81211743685917E-01 -1.64815491431753E-03 -5.00055905685017E-04 2.18340511635011E-01 2.17105756476971E-01 2.35083121022700E-01 -2.86972353363372E-03 2.03560139209778E-01 7.47606419120811E-01 2.18252509466099E-01 4.09152664979592E-03 4.96969337378420E-01 2.76954265148881E-01 2.23517389807947E-01 7.69584593628209E-01 2.01710510529599E-03 3.18775402711604E-01 2.48646103619764E-01 7.17990853004115E-01 2.43204253318799E-03 -2.58990937727060E-03 7.76798740012132E-01 2.83543480425579E-01 2.72618723888808E-01 5.04130510844966E-01 3.17570198804103E-01 7.51652376711540E-01 7.80357440777265E-01 -2.73155340912861E-03 5.03697563135138E-01 7.23387089793890E-01 1.96634801942777E-01 7.33652773107567E-01 4.98688793931737E-01 2.18323191232558E-01 2.51690296442777E-01 2.21696019789752E-01 5.03370048763610E-01 -4.66945062126246E-03 2.76280580974276E-01 7.16223661762813E-01 2.65145196359729E-01 3.49807338524467E-04 8.17590778935299E-01 7.54508772774843E-01 2.79701154140810E-01 5.00005017527016E-01 5.00345891378422E-01 2.24914657439634E-01 7.01465655479417E-01 7.34016823039444E-01 4.01069972728121E-03 7.18231655554429E-01 2.47566708773890E-01 8.01269353888596E-01 4.99275506977325E-01 -9.12085488913695E-04 7.03263773181216E-01 6.97739182606511E-01 2.25130707009652E-01 4.98311584852697E-01 7.03079648868323E-01 7.54495747092924E-01 7.19757265552005E-01 5.03420477253270E-01 4.97261267665501E-01 7.82737905729425E-01 7.79848017591394E-01 7.65699917524598E-01 4.97136252742256E-01 8.19879262244828E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.16616E-01 4.88547E-02 (free atoms) -3.94825938423420E-03 -6.90312602452964E-03 -2.58738353502353E-03 1.57111360047407E-03 1.12386069753629E-02 8.62831008291503E-03 -8.37811440781175E-03 -3.73584096069264E-04 -2.53429701191480E-03 -8.88744532339675E-04 3.10916218012798E-03 -1.36448575128533E-02 -8.37223009881428E-03 4.46250077191017E-03 7.06704979871410E-03 6.24131701109127E-03 -3.29539609865838E-03 -7.10430707596835E-04 -1.45887704670626E-03 -5.27505210987880E-03 -2.97644702072342E-02 6.11823588274694E-03 -5.63282787606416E-03 3.86181469295050E-03 -9.67864118440308E-04 -2.24322261137998E-03 1.63194891023804E-02 -1.08732065121510E-02 2.21851638357937E-03 -3.16805268645302E-03 -2.07508473512284E-03 -5.96812152080695E-03 1.00592125357557E-02 -1.92019896405609E-02 9.72215020750803E-03 9.29346489076436E-03 5.80875784952196E-03 -5.57709748654735E-03 -9.32800923925721E-03 -1.69033117998234E-02 -1.66445225072905E-03 1.40925983507775E-02 -2.04495597672309E-02 1.62869941241495E-03 -5.83509315682030E-04 -3.86732587606280E-03 3.78381611486957E-03 -8.87350296848679E-03 -5.22268374076281E-03 -1.02143229763602E-02 5.18496489652709E-02 1.33208096229708E-02 4.31609763245610E-02 4.54461648601231E-02 -1.14672794079624E-01 7.25879571976015E-02 -7.40808833849549E-02 4.93630512307541E-02 2.65595550830757E-02 -7.15783118369125E-02 8.46091769314399E-02 5.04509758490056E-02 -6.49730664528625E-02 1.85694137307285E-02 -4.92720600172923E-02 3.48131190353141E-02 1.86110320404651E-02 3.07526813302267E-02 -5.61634925251877E-02 8.29007244211693E-02 6.10003097600433E-02 -7.18432320468994E-02 -6.65751357523002E-02 -8.82225153550523E-02 5.39156689760577E-02 -3.33309984746713E-02 6.05240566451289E-03 5.88922608009260E-02 -8.97359013824929E-02 -4.94370494885704E-02 6.72528173860729E-02 -1.00628752686614E-01 3.24602341800754E-02 3.17581679880078E-02 -4.57274682999728E-02 -4.28816969921286E-02 -6.71521147284840E-02 1.15520537204842E-01 6.38100094714306E-02 6.85542112390474E-02 1.01736922145996E-01 -3.31630057855301E-03 5.38528905152299E-02 -1.03807171944891E-01 1.72414892375213E-02 7.80558557553168E-03 -8.66839022758409E-03 -7.42960824637544E-02 -3.68939323317313E-02 -1.06276682050712E-01 -8.29170132992169E-02 3.38942618686828E-02 6.20225456831335E-02 -9.95258031876400E-03 9.68908808717527E-03 2.01520924365015E-02 -3.59149301148237E-02 6.63960923721919E-02 1.06878866684263E-01 4.12450691622551E-02 -6.67991445813474E-02 -1.16615740353669E-01 -8.15391333345745E-04 -8.05016119637163E-02 8.42463102555798E-02 -6.82273151688300E-02 -2.93672283462122E-03 1.10975380180914E-01 7.09150228752728E-02 1.06751087473300E-02 Reduced forces (fred) 6.36930256061426E-02 1.11360713634592E-01 4.17394780107968E-02 -2.53450873022019E-02 -1.81300368642827E-01 -1.39191254060791E-01 1.35155116109842E-01 6.02663074569061E-03 4.08830901834906E-02 1.43371604412990E-02 -5.01567721571950E-02 2.20117822660959E-01 1.35060190876422E-01 -7.19887292784424E-02 -1.14005119721051E-01 -1.00684460041015E-01 5.31610838265484E-02 1.14606151336057E-02 2.35344955964939E-02 8.50967467967948E-02 4.80158211143046E-01 -9.86989244679032E-02 9.08683587450612E-02 -6.22985063003864E-02 1.56135116971404E-02 3.61874996859194E-02 -2.63264779772995E-01 1.75405755651394E-01 -3.57889406636274E-02 5.11067894084164E-02 3.34751120194525E-02 9.62772907887501E-02 -1.62274465597652E-01 3.09765063245040E-01 -1.56837001283714E-01 -1.49921481760006E-01 -9.37064479418046E-02 8.99693202622533E-02 1.50478748610783E-01 2.72682963939459E-01 2.68508194393742E-02 -2.27340744429650E-01 3.29890771383859E-01 -2.62740573210276E-02 9.41312871529257E-03 6.23874122948844E-02 -6.10402390622234E-02 1.43146687384530E-01 8.42519441760817E-02 1.64776695644809E-01 -8.36434665969911E-01 -2.14890306295060E-01 -6.96269647633492E-01 -7.33134138475107E-01 1.84989295252648E+00 -1.17098350603456E+00 1.19506727982584E+00 -7.96321056968139E-01 -4.28456759641745E-01 1.15469598245688E+00 -1.36490892526659E+00 -8.13871375684417E-01 1.04814065707449E+00 -2.99560395896266E-01 7.94853193506052E-01 -5.61602637101317E-01 -3.00231779361679E-01 -4.96099959198498E-01 9.06025268203349E-01 -1.33734829692539E+00 -9.84052442715249E-01 1.15896965550523E+00 1.07398511940120E+00 1.42319903094146E+00 -8.69763546533155E-01 5.37693178873380E-01 -9.76369563022902E-02 -9.50045554295452E-01 1.44761286134548E+00 7.97514791338459E-01 -1.08491742892095E+00 1.62333552531423E+00 -5.23646074284944E-01 -5.12320394891353E-01 7.37672104564415E-01 6.91764334293920E-01 1.08329290116727E+00 -1.86356868132929E+00 -1.02937830868484E+00 -1.10591141739399E+00 -1.64121243229613E+00 5.34983133354625E-02 -8.68750809090173E-01 1.67460954748534E+00 -2.78138417115793E-01 -1.25919123732978E-01 1.39837823962175E-01 1.19853885529809E+00 5.95170161843871E-01 1.71444750013676E+00 1.33761106788992E+00 -5.46779701891859E-01 -1.00054307630556E+00 1.60554282634391E-01 -1.56303645626951E-01 -3.25092050613690E-01 5.79376971173836E-01 -1.07109680496082E+00 -1.72416189768562E+00 -6.65362376334393E-01 1.07759881310670E+00 1.88123641675740E+00 1.31538321117398E-02 1.29864599388149E+00 -1.35905518714355E+00 1.10063795439557E+00 4.73749935099445E-02 -1.79024654756448E+00 -1.14399585444942E+00 -1.72210057299446E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.74756E-04 1.96371E-04 (free atoms) -1.25509299892072E-07 -4.06096870499177E-06 -2.69263439633797E-06 5.17592859440991E-06 9.27302809258909E-06 7.93988964495448E-06 -3.36282212331884E-06 1.47261015888838E-07 5.69818385720441E-07 2.29080269416890E-06 5.05954572559539E-06 -1.23593751471264E-05 -1.20975028722415E-06 3.56532267046260E-06 7.72078497371675E-06 8.74051882293610E-06 -2.77225490408664E-06 -6.84757429854357E-07 1.65732944693006E-06 -2.41233700229969E-06 -1.94438055349485E-05 8.48099903862589E-06 -1.93526027922004E-06 5.59899255598903E-06 4.15970370829909E-06 -8.42767741222481E-08 4.49332012629081E-06 -6.94561970917155E-06 8.26356651690393E-07 8.10672609104477E-07 8.16552016889454E-07 -7.18503247719026E-07 1.38401744261537E-06 -6.99738333133753E-06 3.16963716058446E-06 4.01738722865166E-06 8.40742853697604E-06 -2.57937164672786E-06 -5.41790902302757E-06 -6.31148026011487E-06 2.67178755152012E-06 1.65590558963893E-06 -1.46945757566705E-06 2.02027138766739E-06 1.74424131109478E-06 9.16169946284918E-07 -4.16928948360278E-06 -4.31133872513081E-06 -3.33164646607895E-04 -1.62961795680331E-04 2.10693451510762E-04 5.02239999024769E-04 -8.00649049579353E-05 2.12256561939007E-04 1.61143549621383E-04 7.55336410833026E-05 -1.67594269066263E-04 -3.66617328318489E-04 1.66773449360055E-04 -2.01668570114413E-05 -3.41548575136974E-04 -1.32820597006453E-04 1.10093832777832E-07 -5.74756026732285E-04 -3.24892925191803E-04 -2.68416956438253E-04 3.26931776685608E-04 1.14840079740971E-04 3.34315537784929E-04 4.45806910662793E-04 7.32933253399228E-05 4.93685090387111E-05 -5.18428542061381E-04 4.83327795944901E-05 -2.17263638967935E-04 -1.41279666267009E-04 -1.36338386400375E-04 1.84808249704118E-04 -3.73647320824081E-04 1.66173040932704E-04 8.85481364839805E-05 3.22497384577455E-04 2.49308779228129E-04 -7.59461509120068E-05 -4.54892905353729E-04 2.13195267771871E-04 -5.16039957348080E-05 1.10256044811682E-04 3.98682260803835E-05 -8.67482241813598E-05 8.30900788971080E-05 -3.16719583473611E-04 2.61858696848384E-04 1.81945313178522E-04 -1.24726529627137E-04 6.50999023944164E-05 4.95982952606659E-04 1.11555172309545E-05 3.10884551883512E-04 2.32980520065644E-04 -1.42416137307307E-04 -1.06648695167689E-04 -3.82715322131925E-04 2.76229723962904E-04 -3.93065498228896E-04 5.06321281557479E-04 -2.23325519711491E-04 1.20713767246185E-04 1.46170234702212E-04 -9.36742497145570E-05 -1.93841505048847E-04 -1.22408468149512E-04 1.78753118337817E-04 -2.01711689734919E-04 -2.84336114243496E-04 1.20642878115400E-04 2.53848181792897E-04 2.89665798414415E-04 -6.98540102450057E-05 -2.52036657104905E-04 Kinetic energy of ions (ekin) [Ha]= 6.76594505579750E-02 Total energy (etotal) [Ha]= -1.23615682223625E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-2.50101E-02 Relative =-2.02323E-05 --- Iteration: (35/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1689011101 -1.236E+03 2.060E-06 9.314E+00 ETOT 2 -1236.1669767521 1.924E-03 2.612E-05 5.917E+00 ETOT 3 -1236.1630559048 3.921E-03 1.526E-05 1.135E+01 ETOT 4 -1236.1702542120 -7.198E-03 6.290E-06 8.926E-02 ETOT 5 -1236.1709330647 -6.789E-04 7.828E-07 4.957E-03 ETOT 6 -1236.1708748058 5.826E-05 1.114E-06 1.939E-03 ETOT 7 -1236.1574794997 1.340E-02 4.967E-04 3.217E-02 ETOT 8 -1233.8992042038 2.258E+00 2.165E-01 5.303E+01 ETOT 9 -1236.1448189558 -2.246E+00 9.991E-04 6.653E-02 ETOT 10 -1236.1685023939 -2.368E-02 1.914E-04 2.492E-03 ETOT 11 -1236.1649811564 3.521E-03 1.875E-04 3.227E-03 ETOT 12 -1235.9977825367 1.672E-01 1.079E-02 5.842E-01 ETOT 13 -1236.1603265432 -1.625E-01 7.908E-05 3.845E-02 ETOT 14 -1236.1610158735 -6.893E-04 1.492E-04 3.528E-02 ETOT 15 -1233.5447602087 2.616E+00 8.884E-01 1.068E+02 ETOT 16 -1235.9026819251 -2.358E+00 2.054E-02 8.068E-01 ETOT 17 -1236.0889207853 -1.862E-01 1.998E-03 9.740E-02 ETOT 18 -1236.1626008576 -7.368E-02 4.426E-04 8.074E-03 ETOT 19 -1236.1671573517 -4.556E-03 1.955E-04 9.502E-03 ETOT 20 -1233.1443227165 3.023E+00 2.891E-01 5.700E+01 ETOT 21 -1236.1397699728 -2.995E+00 6.827E-04 5.785E-02 ETOT 22 -1236.1707036488 -3.093E-02 5.324E-06 5.610E-03 ETOT 23 -1236.1702917186 4.119E-04 2.670E-05 1.982E-03 ETOT 24 -1236.1548212990 1.547E-02 9.388E-04 9.847E-03 ETOT 25 -1232.1112912594 4.044E+00 4.155E+00 1.044E+02 ETOT 26 -1236.1446555345 -4.033E+00 7.372E-04 5.658E-02 ETOT 27 -1236.1708101341 -2.615E-02 3.571E-05 2.117E-03 ETOT 28 -1236.1707565968 5.354E-05 1.000E-05 6.152E-04 ETOT 29 -1236.1518024430 1.895E-02 5.007E-04 1.727E-02 ETOT 30 -1236.1047940502 4.701E-02 2.690E-03 1.290E-01 ETOT 31 -1236.0531466035 5.165E-02 1.046E-02 2.537E-01 ETOT 32 -1235.0858718891 9.673E-01 6.047E-02 1.481E+01 ETOT 33 -1236.1429101896 -1.057E+00 5.430E-04 2.443E-01 ETOT 34 -1236.1681807920 -2.527E-02 1.734E-04 3.651E-03 ETOT 35 -1236.1541072586 1.407E-02 6.864E-04 9.202E-03 ETOT 36 -1236.1606934625 -6.586E-03 2.827E-04 9.204E-03 ETOT 37 -1233.5690706757 2.592E+00 1.058E+00 6.584E+01 ETOT 38 -1236.1461616183 -2.577E+00 6.879E-04 6.973E-02 ETOT 39 -1236.1696034273 -2.344E-02 4.579E-05 3.643E-03 ETOT 40 -1236.1693644113 2.390E-04 6.320E-05 3.094E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57966225E-02 sigma(3 2)= -5.49594976E-05 sigma(2 2)= 1.58927863E-02 sigma(3 1)= -6.03580483E-05 sigma(3 3)= 1.57078675E-02 sigma(2 1)= 1.40932022E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 3.094E-03 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26199138 2 2.00000 5.25373630 3 2.00000 5.23640473 4 2.00000 5.24140599 5 2.00000 5.25166944 6 2.00000 5.23585259 7 2.00000 5.25470281 8 2.00000 5.22299267 9 2.00000 10.72230923 10 2.00000 10.76156569 11 2.00000 10.78818814 12 2.00000 10.77417195 13 2.00000 10.73520280 14 2.00000 10.75011762 15 2.00000 10.78346602 16 2.00000 10.75304313 17 2.00000 6.00865239 18 2.00000 5.96928143 19 2.00000 5.94779503 20 2.00000 5.95814860 21 2.00000 5.96013735 22 2.00000 5.93656908 23 2.00000 5.96159490 24 2.00000 5.93951668 25 2.00000 5.94633079 26 2.00000 5.98255247 27 2.00000 5.93749196 28 2.00000 5.95634632 29 2.00000 5.95890911 30 2.00000 5.96502612 31 2.00000 5.94307068 32 2.00000 5.98652184 33 2.00000 5.92824567 34 2.00000 5.94751888 35 2.00000 5.95875110 36 2.00000 5.94586585 37 2.00000 5.94982661 38 2.00000 5.95736798 39 2.00000 5.95099741 40 2.00000 5.93852459 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.26600966190499E-02 7.27110515722924E-02 2.35476058142928E-02 8.06088221077378E+00 -4.59566896831260E-02 -2.99833454235004E-02 9.67983108680069E-02 8.09344163077307E+00 1.57117234117804E-02 8.08223480697416E+00 8.00777068550993E+00 4.58885681432855E-02 9.20632599860292E-02 8.04910207981228E-02 8.10293272672722E+00 7.97724397105403E+00 6.27068045492393E-02 8.03567445536600E+00 -9.00531861759455E-02 8.05635762223842E+00 8.10423524141339E+00 8.06028412495659E+00 8.11440153057256E+00 8.01683005720708E+00 4.01958048076948E+00 4.08792396892149E+00 4.07070076141815E+00 1.21469808735746E+01 3.99627904502453E+00 4.08190724347648E+00 4.07627026071545E+00 1.21079378129016E+01 4.04262953384703E+00 1.21572333826126E+01 1.21153107528975E+01 4.00604805508320E+00 4.03066255811137E+00 4.07015433213130E+00 1.21601174017783E+01 1.21361357657961E+01 4.08388615059427E+00 1.21364763772675E+01 4.07603915212573E+00 1.21000040558481E+01 1.20769132562793E+01 1.21665794605237E+01 1.21400476592595E+01 1.21096352953033E+01 4.00274403499647E+00 4.52008247479506E+00 5.80247240242374E-04 4.46934103186900E-02 3.52080457382183E+00 3.52859872345996E+00 3.78960053563517E+00 -2.91037564894331E-02 3.25787314466530E+00 1.20311094216029E+01 3.53986033161931E+00 5.33704994002397E-02 7.99395845570670E+00 4.46249439804018E+00 3.59631985121952E+00 1.23593414202887E+01 -4.09032720694767E-03 5.12116478955158E+00 4.04570992077059E+00 1.15973748451196E+01 6.48541347398168E-02 1.23412046557062E-02 1.25467515815421E+01 4.56819337997499E+00 4.33776705386902E+00 8.12373819719060E+00 5.10914463733082E+00 1.21071027594982E+01 1.25770801185871E+01 -1.83850603407687E-02 8.07994243189719E+00 1.16782132797728E+01 3.18998931351239E+00 1.18523969746899E+01 8.07341358796513E+00 3.51941905987688E+00 4.01012904064000E+00 3.59080903443775E+00 8.10508088185517E+00 -4.79657829789221E-02 4.46994828715859E+00 1.15559184945517E+01 4.30053734996618E+00 -2.58024816537654E-02 1.32211525974586E+01 1.21743006495543E+01 4.50294694859794E+00 8.07321857131462E+00 8.12126012890977E+00 3.61795556493328E+00 1.13411112871682E+01 1.18481808451739E+01 4.01195477091517E-02 1.15813187442106E+01 3.96420274609801E+00 1.29512105622460E+01 8.01669581226402E+00 3.90515000456403E-02 1.13194092676891E+01 1.12766232733664E+01 3.66060917009451E+00 8.03548879536000E+00 1.13145844002087E+01 1.21436875737499E+01 1.16272370592676E+01 8.09252886054992E+00 8.00400716121194E+00 1.26291590816842E+01 1.26045801547251E+01 1.23944648900349E+01 8.02351823315688E+00 1.32035680511961E+01 Reduced coordinates (xred) 1.40467403255513E-03 4.50727672262054E-03 1.45968973443716E-03 4.99685068043380E-01 -2.84880376749197E-03 -1.85863403115920E-03 6.00041897249371E-03 5.01703390054841E-01 9.73952152731014E-04 5.01008691588087E-01 4.96392744024567E-01 2.84458098946590E-03 5.70689846688608E-03 4.98954830907150E-03 5.02291732472414E-01 4.94500427155124E-01 3.88712464450731E-03 4.98122467493366E-01 -5.58229624069045E-03 4.99404593863130E-01 5.02372473900283E-01 4.99647993372836E-01 5.03002670789088E-01 4.96954324338552E-01 2.49169296054797E-01 2.53405832408339E-01 2.52338185048137E-01 7.52977751767831E-01 2.47724866127492E-01 2.53032862330775E-01 2.52683432077255E-01 7.50557516126261E-01 2.50598081062969E-01 7.53613293330448E-01 7.51014556426218E-01 2.48330436129416E-01 2.49856261628273E-01 2.52304312508104E-01 7.53792070451285E-01 7.52305475672421E-01 2.53155532568591E-01 7.52326589796385E-01 2.52669105914390E-01 7.50065711404467E-01 7.48634338578013E-01 7.54192646241803E-01 7.52547969570772E-01 7.50662741160845E-01 2.48125623621468E-01 2.80194854598037E-01 3.59688771205431E-05 2.77049449331196E-03 2.18250735718011E-01 2.18733886332352E-01 2.34913096605628E-01 -1.80410929740462E-03 2.01951910647323E-01 7.45795010121346E-01 2.19431980820306E-01 3.30837753573352E-03 4.95536539355079E-01 2.76625034161598E-01 2.22931843261593E-01 7.66141744425206E-01 -2.53554806444355E-04 3.17455274673069E-01 2.50789030801378E-01 7.18908289078188E-01 4.02023524013870E-03 7.65017466683882E-04 7.77759090607584E-01 2.83177195773588E-01 2.68893325667491E-01 5.03581440304923E-01 3.16710158887566E-01 7.50505752100218E-01 7.79639122681088E-01 -1.13966931747000E-03 5.00866589822255E-01 7.23919373183376E-01 1.97743867916795E-01 7.34716825518103E-01 5.00461874092744E-01 2.18164849258967E-01 2.48583411857421E-01 2.22590233895947E-01 5.02424894204990E-01 -2.97334521270426E-03 2.77087092407076E-01 7.16338456296528E-01 2.66585497982940E-01 -1.59946696449899E-03 8.19564454923210E-01 7.54671274109730E-01 2.79132642503891E-01 5.00449785228804E-01 5.03427827625176E-01 2.24273016944143E-01 7.03022797882094E-01 7.34455472367299E-01 2.48696586834165E-03 7.17912989349766E-01 2.45736492250715E-01 8.02831050228038E-01 4.96946002644753E-01 2.42075878883585E-03 7.01677513979346E-01 6.99025258069212E-01 2.26917066198306E-01 4.98110958637349E-01 7.01378425843308E-01 7.52773603796934E-01 7.20759414317123E-01 5.01646808450106E-01 4.96159447364754E-01 7.82867439326628E-01 7.81343819148485E-01 7.68319009011279E-01 4.97368916881548E-01 8.18474408577668E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.14828E-01 4.73210E-02 (free atoms) -4.47912551668249E-03 -5.61443315046312E-03 -1.97004663807777E-03 1.63318624846578E-03 1.09305634758943E-02 1.03090159107361E-02 -7.61191132585362E-03 3.07257883793609E-04 -2.00489151514345E-03 -3.04921811525466E-04 3.53596966718188E-03 -1.45805203035071E-02 -1.22040002969699E-02 6.88186480331632E-03 4.49119648277045E-03 4.98069035865429E-03 -2.55548199334866E-03 2.30800944405885E-03 -1.89188388189035E-03 -4.45090492131573E-03 -2.83110746531756E-02 4.76889649345973E-03 -6.13639834995254E-03 3.17359063616650E-03 3.05008261312619E-03 -2.35934229728090E-03 1.55150252836651E-02 -8.67600595543971E-03 2.25670843964147E-03 5.44307156929469E-04 8.26500363916299E-04 -5.71353946770341E-03 1.75909706133554E-02 -1.04828445539186E-02 7.67535727784927E-03 9.98985962706979E-03 1.08759200687875E-02 -6.91828667121042E-03 -6.61311432055901E-03 -1.73371826436126E-02 -5.53761292342447E-04 9.98748195494381E-03 -1.78577464224538E-02 -1.65916369788787E-03 3.87768628368270E-05 -3.02242354157579E-03 -4.78946854927251E-03 -9.02468609799991E-03 4.08822564568464E-02 8.12651159977342E-03 1.29094367937367E-02 -7.91148812116124E-02 4.58464016120639E-02 1.33260732821050E-02 -1.14828258175230E-01 4.97955447841539E-02 -4.48285143282549E-02 8.68602526547089E-02 5.56036919287000E-03 -6.43974277958842E-02 1.08914907810150E-01 5.69134642907427E-02 -5.56687387588990E-02 9.82702022091600E-02 6.03997349256192E-03 6.08518660665286E-02 -3.26701504142235E-02 1.38890708508074E-02 -8.29175206110997E-02 -1.99266028234258E-02 4.46338894424975E-02 -6.65633252935618E-02 3.70828983512776E-02 -8.30136440402956E-02 7.10154799121212E-02 -6.24281519034727E-03 1.90813757586970E-02 2.66244796703054E-02 -1.43173367301968E-02 -5.56360826834304E-02 4.70836286484106E-02 -1.12474131859980E-01 -1.02188842846245E-02 3.41657288940757E-02 3.05469233259403E-02 -6.01746639004129E-02 -4.68766240704604E-02 8.49557128788079E-02 5.02075803314005E-02 6.73292176740113E-02 8.12937353754500E-02 4.30932254239676E-02 1.36757149835018E-02 -1.06391470660941E-01 2.83426691521977E-02 -5.93025860610439E-04 -9.06984372137143E-02 -6.56231974890533E-02 -6.83634097558096E-02 -1.10087743461977E-01 -5.74193008496485E-02 3.82076865595644E-02 1.02440281299887E-01 -3.90389668524823E-02 6.48441761108100E-02 -8.05913845526204E-02 -6.42548012131299E-03 3.96328377171225E-02 7.03797078170988E-02 4.58230827515810E-02 -3.30511128675729E-02 -8.14364489349251E-02 -2.08284629968408E-02 -4.39032631488017E-02 1.09658069217394E-01 -7.26616897037662E-02 -3.61809102315498E-02 5.52274836359860E-02 6.28502730816538E-02 4.22336459661420E-02 Reduced forces (fred) 7.22569184198921E-02 9.05716164050308E-02 3.17806452801530E-02 -2.63464386252088E-02 -1.76331033908183E-01 -1.66304274992308E-01 1.22794785197052E-01 -4.95666124122979E-03 3.23427602354291E-02 4.91897589781322E-03 -5.70419986725471E-02 2.35211864942426E-01 1.96874021629924E-01 -1.11017729201359E-01 -7.24516463435949E-02 -8.03481250033338E-02 4.12248447222934E-02 -3.72326360336562E-02 3.05197295330338E-02 7.18016658824087E-02 4.56712142576691E-01 -7.69314821827210E-02 9.89919200328390E-02 -5.11961271997264E-02 -4.92037049932515E-02 3.80607337892807E-02 -2.50287229511417E-01 1.39960680315346E-01 -3.64050520605705E-02 -8.78072241716196E-03 -1.33330421634944E-02 9.21703921153913E-02 -2.83776224578179E-01 1.69108465685938E-01 -1.23818290557718E-01 -1.61155669652676E-01 -1.75449530544459E-01 1.11605284054940E-01 1.06682266478652E-01 2.79682135998309E-01 8.93323582379055E-03 -1.61117313223459E-01 2.88079832012850E-01 2.67655048997880E-02 -6.25545456170900E-04 4.87575109160497E-02 7.72633490511659E-02 1.45585562342378E-01 -6.59509508858638E-01 -1.31096278395442E-01 -2.08254070527292E-01 1.27627535692302E+00 -7.39590727875408E-01 -2.14975219251223E-01 1.85240088770973E+00 -8.03298010681255E-01 7.23170246209311E-01 -1.40122311076719E+00 -8.96994606775986E-02 1.03885449723778E+00 -1.75700716111590E+00 -9.18123756731766E-01 8.98043937384305E-01 -1.58528756510329E+00 -9.74364014325736E-02 -9.81657760134398E-01 5.27032427301701E-01 -2.24057453995664E-01 1.33761925180733E+00 3.21454469010794E-01 -7.20030572083128E-01 1.07379459396261E+00 -5.98218547562833E-01 1.33916990779046E+00 -1.14561641986765E+00 1.00708628556917E-01 -3.07819329107944E-01 -4.29504118235611E-01 2.30966207187287E-01 8.97517132012976E-01 -7.59549582053355E-01 1.81442429775314E+00 1.64850278329178E-01 -5.51158987677545E-01 -4.92780686435412E-01 9.70733185351096E-01 7.56210199656996E-01 -1.37049921729687E+00 -8.09944937366521E-01 -1.08614991266186E+00 -1.31142446961898E+00 -6.95176695163458E-01 -2.20615613073617E-01 1.71629926142678E+00 -4.57221822676043E-01 9.56664890756458E-03 1.46314041751102E+00 1.05862852241100E+00 1.10283342211179E+00 1.77592725828630E+00 9.26283874333858E-01 -6.16363546961293E-01 -1.65255896965333E+00 6.29773698582568E-01 -1.04606140769956E+00 1.30009419858319E+00 1.03655365585341E-01 -6.39353979032052E-01 -1.13536019189802E+00 -7.39214549759104E-01 5.33178085156159E-01 1.31372671410532E+00 3.36003209994696E-01 7.08244163262393E-01 -1.76899578545252E+00 1.17217295331908E+00 5.83667742558566E-01 -8.90925642685948E-01 -1.01389591289967E+00 -6.81310023526731E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.59901E-04 1.96502E-04 (free atoms) -8.93870389219366E-07 -4.34122484517811E-06 -2.28715039893521E-06 3.78132292304314E-06 8.94028467323483E-06 7.03915482158818E-06 -4.35639779159121E-06 -1.27447916704486E-08 6.95791741031944E-08 1.22950114926209E-06 4.04914855581902E-06 -1.12630055074572E-05 -2.58959822692328E-06 3.36403949971415E-06 6.78626586737152E-06 7.41770218897892E-06 -2.61577068825523E-06 -7.07909511420013E-07 1.28210659372169E-06 -3.02953702802356E-06 -1.99205542197031E-05 7.31407828481576E-06 -2.69906451501567E-06 4.86891951965582E-06 2.08580828470731E-06 -4.78537536487097E-07 5.34211530218053E-06 -6.53753034166329E-06 5.90599024263733E-07 5.75630606926686E-07 7.91449949740392E-08 -1.65313854173144E-06 2.24141494344672E-06 -7.95552555550290E-06 3.95856180454172E-06 3.12474395645817E-06 6.41325927501958E-06 -2.92779255986306E-06 -5.71568042620901E-06 -6.92909697018586E-06 2.26264545297884E-06 3.22021901105545E-06 -3.90223365656334E-06 1.52393082350379E-06 1.94257469982437E-06 -2.63213943933118E-07 -1.99275682113896E-06 -3.87618477292830E-06 -2.63527185915756E-04 -1.42149299367610E-04 2.82311025690460E-04 4.30969210253470E-04 4.65948618609330E-05 2.66643414192911E-04 -1.75397912181961E-04 2.32026372067972E-04 -3.02565546359789E-04 -1.62532196345115E-04 1.84624216702410E-04 -1.94994207739585E-04 -6.74013638781857E-05 2.61355477573287E-05 -1.61169807159987E-04 -4.09925948254875E-04 -3.52934003920724E-04 -1.20010705623536E-04 2.95644989272400E-04 1.57156027112668E-04 1.25210630454649E-04 5.35022081053879E-04 2.03177125945453E-04 -1.42697470896011E-04 -5.59901213551181E-04 -1.87769925858464E-04 -3.62580306134250E-05 -1.89564653158412E-04 -8.26036122688187E-05 2.80113780250119E-04 -4.78018507401529E-04 8.72088262643288E-07 2.30353326258146E-04 -6.76025716731925E-07 2.67520715232911E-04 2.26288333014194E-05 -4.53796067869872E-04 5.53850910849443E-05 -2.09515218601808E-04 3.69288459741296E-04 1.87517772258135E-04 1.06518066820236E-04 3.18477543015809E-04 -2.50655743121314E-04 3.21572010666038E-04 -1.18813338440986E-04 -4.86633407025038E-05 6.66539428813469E-05 3.77630540176130E-04 -1.80768876874357E-04 1.47153925397413E-04 -8.72490600574822E-05 -3.03753939075315E-04 5.24621200531920E-06 -1.47915120742625E-04 1.83891920963054E-04 -2.81224082774504E-04 4.48006765228610E-04 -2.48561339360074E-04 2.51560659536679E-04 3.69088489628443E-04 3.00221620166128E-05 -3.04537147520524E-04 -3.74047259888224E-04 1.25482560923317E-04 -3.32079990559298E-04 -2.60840783035872E-05 -7.52192596171486E-05 1.84986275439732E-04 4.79765940942202E-04 1.24574530649521E-04 -1.63111971850443E-04 Kinetic energy of ions (ekin) [Ha]= 6.77378342435346E-02 Total energy (etotal) [Ha]= -1.23616936441134E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.25422E-02 Relative =-1.01461E-05 --- Iteration: (36/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1771769418 -1.236E+03 1.044E-06 6.299E+00 ETOT 2 -1236.1765859413 5.910E-04 4.429E-07 2.113E+00 ETOT 3 -1236.1739796964 2.606E-03 8.235E-06 5.468E+00 ETOT 4 -1236.1776359064 -3.656E-03 3.897E-06 4.180E-02 ETOT 5 -1236.1779349299 -2.990E-04 1.867E-06 6.355E-03 ETOT 6 -1236.1748270936 3.108E-03 9.643E-05 4.151E-03 ETOT 7 -1230.7667787098 5.408E+00 1.376E+00 1.389E+02 ETOT 8 -1236.1055266220 -5.339E+00 2.466E-03 1.493E-01 ETOT 9 -1236.1774572607 -7.193E-02 2.547E-05 1.981E-03 ETOT 10 -1236.1771831596 2.741E-04 3.566E-05 1.903E-03 ETOT 11 -1233.3889435695 2.788E+00 2.357E-01 2.403E+01 ETOT 12 -1236.1447761592 -2.756E+00 1.098E-03 8.166E-02 ETOT 13 -1236.1778945191 -3.312E-02 1.062E-06 8.234E-04 ETOT 14 -1236.1778364961 5.802E-05 3.840E-06 4.954E-04 ETOT 15 -1236.1754821781 2.354E-03 1.298E-04 3.446E-03 ETOT 16 -1235.7286765543 4.468E-01 1.115E-01 1.293E+01 ETOT 17 -1235.1581189968 5.706E-01 1.483E-01 2.327E+01 ETOT 18 -1236.1576309723 -9.995E-01 3.364E-04 5.151E-02 ETOT 19 -1236.1773823769 -1.975E-02 1.217E-04 1.252E-03 ETOT 20 -1236.1756169656 1.765E-03 5.738E-05 4.786E-03 ETOT 21 -1232.9269925411 3.249E+00 3.451E-01 9.097E+01 ETOT 22 -1236.1282282320 -3.201E+00 1.324E-03 1.476E-01 ETOT 23 -1236.1778110314 -4.958E-02 3.565E-05 2.454E-03 ETOT 24 -1236.1744621861 3.349E-03 6.585E-05 1.647E-02 ETOT 25 -1233.8154411416 2.359E+00 2.419E-01 8.366E+01 ETOT 26 -1236.1298658940 -2.314E+00 6.108E-04 3.708E-01 ETOT 27 -1236.1776459560 -4.778E-02 1.650E-05 2.515E-03 ETOT 28 -1236.1713628039 6.283E-03 1.517E-04 4.968E-03 ETOT 29 -1236.1609014316 1.046E-02 3.072E-04 1.692E-02 ETOT 30 -1235.0500051429 1.111E+00 2.310E-01 4.156E+01 ETOT 31 -1234.7223119267 3.277E-01 2.161E-01 9.714E+01 ETOT 32 -1236.0241320410 -1.302E+00 4.678E-03 1.587E+00 ETOT 33 -1235.3723528726 6.518E-01 1.096E-01 8.540E+00 ETOT 34 -1236.1328434716 -7.605E-01 2.123E-03 7.199E-02 ETOT 35 -1236.1759555274 -4.311E-02 2.789E-05 8.121E-03 ETOT 36 -1236.1776556891 -1.700E-03 1.055E-05 6.521E-03 ETOT 37 -1236.1754939106 2.162E-03 4.849E-05 5.025E-03 ETOT 38 -1231.2304766743 4.945E+00 1.099E+00 1.073E+02 ETOT 39 -1236.1290014066 -4.899E+00 5.861E-04 1.595E-01 ETOT 40 -1236.1778137000 -4.881E-02 1.241E-05 1.594E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58051799E-02 sigma(3 2)= -5.33203374E-05 sigma(2 2)= 1.58862333E-02 sigma(3 1)= -5.78394513E-05 sigma(3 3)= 1.57047875E-02 sigma(2 1)= 3.03750895E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 1.594E-03 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26094126 2 2.00000 5.25774991 3 2.00000 5.23674249 4 2.00000 5.24073032 5 2.00000 5.25468136 6 2.00000 5.23618654 7 2.00000 5.25406103 8 2.00000 5.22305177 9 2.00000 10.72335487 10 2.00000 10.76028919 11 2.00000 10.78930650 12 2.00000 10.77393103 13 2.00000 10.73585779 14 2.00000 10.74775437 15 2.00000 10.78228080 16 2.00000 10.75315164 17 2.00000 5.98182959 18 2.00000 5.98825016 19 2.00000 5.95946049 20 2.00000 5.96637286 21 2.00000 5.94975777 22 2.00000 5.93140024 23 2.00000 5.95435331 24 2.00000 5.94982027 25 2.00000 5.94615612 26 2.00000 5.98463983 27 2.00000 5.94447004 28 2.00000 5.95638368 29 2.00000 5.96785836 30 2.00000 5.96620483 31 2.00000 5.93802176 32 2.00000 5.98436140 33 2.00000 5.93351210 34 2.00000 5.95439507 35 2.00000 5.96030800 36 2.00000 5.95533774 37 2.00000 5.96101574 38 2.00000 5.97196651 39 2.00000 5.95224653 40 2.00000 5.94221857 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.25166283393929E-02 7.22593941158852E-02 2.33306145575084E-02 8.06118690036689E+00 -4.50860236369588E-02 -2.93022272442813E-02 9.63160960646406E-02 8.09343324781811E+00 1.56661337439201E-02 8.08230592234445E+00 8.00812545338095E+00 4.48019577150109E-02 9.17088646255459E-02 8.08233007973228E-02 8.10356438261294E+00 7.97790477354759E+00 6.24519195745592E-02 8.03560909883096E+00 -8.99896560908366E-02 8.05603329014455E+00 8.10220090999456E+00 8.06093497929300E+00 8.11409393855962E+00 8.01725911012634E+00 4.01971853684072E+00 4.08785993822519E+00 4.07130107818533E+00 1.21463656371030E+01 3.99635085110245E+00 4.08190726810838E+00 4.07624874540318E+00 1.21077399937415E+01 4.04292356903946E+00 1.21564063387794E+01 1.21157244771765E+01 4.00639588556107E+00 4.03120234076741E+00 4.06986951493198E+00 1.21595818484731E+01 1.21354130813508E+01 4.08402784539330E+00 1.21368940979207E+01 4.07548870026703E+00 1.21001355804633E+01 1.20770460043343E+01 1.21665096765235E+01 1.21399532886275E+01 1.21092386637518E+01 3.98280127735020E+00 4.50805699376544E+00 2.98742931129360E-02 7.81269775147728E-02 3.53157180458432E+00 3.55566253702906E+00 3.75726377440083E+00 1.11108624956956E-04 3.22330385849119E+00 1.20278244970720E+01 3.55775803113404E+00 2.70053608898143E-02 8.00359197366971E+00 4.47303263729784E+00 3.57353188295592E+00 1.23328960169346E+01 -3.80470118242513E-02 5.11845885538267E+00 4.07026937732399E+00 1.16140060402917E+01 6.42756546580037E-02 6.52241915014318E-02 1.25718947026260E+01 4.54556276245459E+00 4.28588465712375E+00 8.09504177697681E+00 5.11576713093041E+00 1.20876870914884E+01 1.25721472500307E+01 1.19575403940064E-02 8.03000778053750E+00 1.16698009415269E+01 3.21816860927494E+00 1.18350965555028E+01 8.09831453423398E+00 3.52649918743319E+00 3.96948985723441E+00 3.58746065745638E+00 8.07842500090845E+00 -1.46953684888566E-03 4.49444125939109E+00 1.15753702510685E+01 4.34099802031783E+00 -4.44880827560917E-02 1.32536278059111E+01 1.21479165224642E+01 4.50238546773866E+00 8.07937440053237E+00 8.14706867151228E+00 3.59215268612626E+00 1.13454223672652E+01 1.18236547749554E+01 3.94952074326689E-03 1.15875086860334E+01 3.96414463825586E+00 1.29627957776882E+01 7.99803038567944E+00 7.48876580356275E-02 1.12952864148302E+01 1.13061885319289E+01 3.70560945495991E+00 8.04472971489040E+00 1.12811209735294E+01 1.20966596088465E+01 1.16361669823946E+01 8.05472555514712E+00 8.01656482838006E+00 1.26120256034418E+01 1.26174472507719E+01 1.24481670899037E+01 8.04467981876261E+00 1.31936086512971E+01 Reduced coordinates (xred) 1.39578059444154E-03 4.47927898230677E-03 1.44623868924434E-03 4.99703955410306E-01 -2.79483215357350E-03 -1.81641227740702E-03 5.97052701643590E-03 5.01702870404844E-01 9.71126100235618E-04 5.01013099950312E-01 4.96414735687903E-01 2.77722322494437E-03 5.68492989506144E-03 5.01014597439749E-03 5.02330888113941E-01 4.94541389562256E-01 3.87132461014556E-03 4.98118416114893E-01 -5.57835808180531E-03 4.99384488879562E-01 5.02246367972066E-01 4.99688339104838E-01 5.02983603504404E-01 4.96980920848903E-01 2.49177853996167E-01 2.53401863217126E-01 2.52375398012774E-01 7.52939613947412E-01 2.47729317305910E-01 2.53032863857678E-01 2.52682098367123E-01 7.50545253537889E-01 2.50616307975520E-01 7.53562025808695E-01 7.51040202731315E-01 2.48351997751513E-01 2.49889722151099E-01 2.52286657008632E-01 7.53758872101185E-01 7.52260677272347E-01 2.53164316070625E-01 7.52352483832245E-01 2.52634984019630E-01 7.50073864468183E-01 7.48642567481398E-01 7.54188320409722E-01 7.52542119640895E-01 7.50638154414802E-01 2.46889394391108E-01 2.79449408485636E-01 1.85187400045787E-03 4.84300391132315E-03 2.18918184304346E-01 2.20411541850841E-01 2.32908576961849E-01 6.88749932948036E-06 1.99808999280744E-01 7.45591381325533E-01 2.20541439185531E-01 1.67403210230851E-03 4.96133710353609E-01 2.77278287820792E-01 2.21519242608882E-01 7.64502423463938E-01 -2.35849168802375E-03 3.17287536841903E-01 2.52311444030863E-01 7.19939238256445E-01 3.98437590719172E-03 4.04317464469418E-03 7.79317684548183E-01 2.81774349117371E-01 2.65677193950138E-01 5.01802581327433E-01 3.17120679855173E-01 7.49302196566605E-01 7.79333339679199E-01 7.41234548425069E-04 4.97771196661809E-01 7.23397901748995E-01 1.99490670928220E-01 7.33644391892027E-01 5.02005455887558E-01 2.18603738443454E-01 2.46064234353734E-01 2.22382671753736E-01 5.00772525973282E-01 -9.10949448370228E-05 2.78605384347904E-01 7.17544248916309E-01 2.69093609662170E-01 -2.75776646747003E-03 8.21577556755119E-01 7.53035751595499E-01 2.79097836933727E-01 5.00831378193582E-01 5.05027670301106E-01 2.22673525360558E-01 7.03290036913171E-01 7.32935128719354E-01 2.44826371324468E-04 7.18296696916760E-01 2.45732890210604E-01 8.03549204769341E-01 4.95788953737561E-01 4.64220212163963E-03 7.00182165324322E-01 7.00857975363701E-01 2.29706583501372E-01 4.98683792898363E-01 6.99304065469346E-01 7.49858392877306E-01 7.21312970259101E-01 4.99303423850439E-01 4.96937883100359E-01 7.81805354182903E-01 7.82141436034022E-01 7.71647948287886E-01 4.98680699893236E-01 8.17857036522591E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22240E-01 4.57087E-02 (free atoms) -2.70525361997407E-03 -5.37400334507846E-03 -1.70673299754009E-03 4.55892151624401E-03 1.08733466803137E-02 1.23480635167664E-02 -4.92819680094058E-03 3.31506615398193E-04 1.72220117579155E-04 1.83031687553624E-03 3.84541293888322E-03 -1.47210210289261E-02 -9.71126729015278E-03 4.57101584516796E-03 8.39943932018995E-03 6.44588230571458E-03 -2.52872748859768E-03 3.42323825316737E-03 -2.22794582569793E-03 -3.74833156559323E-03 -2.52600207361807E-02 6.06050201722474E-03 -6.17225034643290E-03 2.72578668465473E-03 1.19593792391767E-02 -2.36280323537188E-03 1.50984717677295E-02 -4.82868171414147E-03 2.00592964054974E-03 -6.06821373528598E-04 -1.65340598345150E-03 -4.41601815108551E-04 9.16867316219717E-03 -2.52326214447911E-03 9.52644327415154E-03 1.20678603497777E-02 1.48879751735452E-02 -7.13737995103433E-03 -1.23901047004653E-03 -9.86095576953554E-03 -2.02278462857706E-04 9.09574504683573E-03 -1.46562889516673E-02 1.83564511164527E-03 -1.30421024779296E-03 1.85406408190034E-03 -5.69905639945592E-03 -7.30684559268910E-03 6.89817116921294E-02 2.09955559473113E-02 -3.03956932076832E-02 -1.13166434273573E-01 3.26268535256870E-02 -2.33901004462256E-02 -8.63685694662083E-02 2.64803618847625E-03 2.22587857732973E-03 9.23953174186639E-02 -1.68024213148662E-02 -3.38128869786447E-02 1.01363045440357E-01 4.62385287166840E-02 -2.69791450270426E-02 1.17005412496498E-01 5.67445087687293E-02 6.36451420681380E-02 -6.62491630478072E-02 -4.24626841187870E-03 -8.39900426436602E-02 -1.02911507152708E-01 1.36422266886569E-02 -4.14178084548211E-02 1.06581140283809E-01 -4.89359259596632E-02 6.25598721949016E-02 1.96967004334485E-02 2.36564681182992E-02 -1.92018295187485E-02 7.89124486575004E-02 -4.84749862662097E-02 1.03218689348137E-02 -9.85316806046671E-02 -4.55963887351036E-02 2.79209233014106E-02 8.70197831136039E-02 -5.63563451136931E-02 -7.95574581166703E-03 3.63163980331514E-03 1.99084247713963E-02 4.70763965314698E-02 2.33914625178365E-02 6.76720219386570E-02 -3.09869481348005E-02 -7.62286487016139E-02 2.99524414371782E-02 -8.97387722080932E-03 -1.07004640788198E-01 -4.05548014217782E-02 -7.27026272559815E-02 -8.54627248399584E-02 -3.25021161451745E-03 3.10890267038470E-02 1.05171573791004E-01 -5.19566517740660E-02 8.26989956441861E-02 -1.22240129675767E-01 2.54573285042738E-02 -1.33321304375156E-03 3.95729658752816E-03 3.09882296982727E-02 1.41930602540470E-02 -9.38399685237479E-03 -3.16386046192373E-02 1.63409680400501E-02 9.67549848569629E-02 -5.30621401481013E-02 -5.11897584151485E-02 -3.18168047990823E-02 3.10212535789135E-02 5.39027081365971E-02 Reduced forces (fred) 4.36409494209405E-02 8.66930207352544E-02 2.75328892902142E-02 -7.35441815271830E-02 -1.75408016833730E-01 -1.99198038735802E-01 7.95013028495087E-02 -5.34783996904452E-03 -2.77824207868996E-03 -2.95265351831731E-02 -6.20339144283416E-02 2.37478412154985E-01 1.56661438873466E-01 -7.37392863384116E-02 -1.35499128004191E-01 -1.03984492100863E-01 4.07932430491641E-02 -5.52234239182861E-02 3.59410557198739E-02 6.04678049626033E-02 4.07492768581947E-01 -9.77675660597574E-02 9.95702817633204E-02 -4.39721872873532E-02 -1.92927812989216E-01 3.81165653841679E-02 -2.43567419292575E-01 7.78959328991446E-02 -3.23595071969761E-02 9.78919709197580E-03 2.66726218803762E-02 7.12388751097300E-03 -1.47908350911814E-01 4.07050765258904E-02 -1.53679871646449E-01 -1.94677822166141E-01 -2.40171703951044E-01 1.15139680487373E-01 1.99876243972402E-02 1.59076202247003E-01 3.26314106054256E-03 -1.46731879999677E-01 2.36434159117595E-01 -2.96124898902735E-02 2.10394223439762E-02 -2.99096233432527E-02 9.19367523397406E-02 1.17873487566102E-01 -1.11280782278557E+00 -3.38698740996389E-01 4.90341053458655E-01 1.82559246860135E+00 -5.26333965128411E-01 3.77327354074193E-01 1.39329131427977E+00 -4.27179220879184E-02 -3.59077070235405E-02 -1.49051436228678E+00 2.71055406168696E-01 5.45466968241282E-01 -1.63518108119471E+00 -7.45916493050605E-01 4.35225553290884E-01 -1.88752257867227E+00 -9.15398178865006E-01 -1.02671868004406E+00 1.06872655206971E+00 6.85004849905023E-02 1.35492109716121E+00 1.66016074992892E+00 -2.20075382401443E-01 6.68148993705210E-01 -1.71935899762198E+00 7.89430703984427E-01 -1.00921118747616E+00 -3.17745700820384E-01 -3.81624377472853E-01 3.09762480171917E-01 -1.27300973007387E+00 7.81994859263774E-01 -1.66511619017111E-01 1.58950571505741E+00 7.35557538810454E-01 -4.50418250099041E-01 -1.40379664421941E+00 9.09136351762582E-01 1.28341497451225E-01 -5.85853421658371E-02 -3.21161222032644E-01 -7.59432914082822E-01 -3.77349326911726E-01 -1.09168000546507E+00 4.99879133799327E-01 1.22971486956024E+00 -4.83190548990413E-01 1.44765917328972E-01 1.72619087613989E+00 6.54227028680983E-01 1.17283335485498E+00 1.37867829640022E+00 5.24321711018981E-02 -5.01525857653914E-01 -1.69661997619947E+00 8.38160827292475E-01 -1.33409402335634E+00 1.97196864537991E+00 -4.10675722765664E-01 2.15072932830076E-02 -6.38388130949556E-02 -4.99899807885579E-01 -2.28961388352624E-01 1.51381936605514E-01 5.10391607553048E-01 -2.63611276391848E-01 -1.56084419190503E+00 8.55994483205734E-01 8.25789360883314E-01 5.13266319549734E-01 -5.00432546662487E-01 -8.69554463238643E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.94221E-04 1.93303E-04 (free atoms) -1.82237622718534E-06 -4.41094629360671E-06 -2.00551128796998E-06 2.63899177690821E-06 8.51984524520008E-06 6.93976484031470E-06 -4.96215261566877E-06 -1.75714428148888E-08 -6.69972219025191E-07 5.08732246799160E-07 3.32812529952259E-06 -1.07796779608356E-05 -4.67972397497487E-06 3.67503587431327E-06 5.64366598420849E-06 5.94818945984716E-06 -2.39346132429123E-06 -1.50663958606002E-07 2.01400491407374E-07 -3.23297947460876E-06 -2.03399148825319E-05 5.83726262392369E-06 -3.36539539235276E-06 3.85267738775180E-06 1.39330303038341E-06 -7.43225556236342E-07 6.28984462161263E-06 -5.70429628715258E-06 7.93518225373810E-07 5.60856883659204E-08 -8.34576313959482E-08 -2.13436881592394E-06 4.10677970370932E-06 -7.54693844085130E-06 4.02498460992997E-06 3.74712337446098E-06 5.33987429180871E-06 -2.93872127928741E-06 -4.86905292917371E-06 -7.43431602901687E-06 1.05170513448774E-06 4.29367470547646E-06 -6.14028534036856E-06 8.58627425157196E-07 1.04255468923598E-06 -8.56326795750156E-07 -1.23013532564020E-06 -4.02981508928571E-06 -1.01190941103704E-04 -8.31832038935186E-05 2.46501024978455E-04 1.55458032501941E-04 1.45731155271197E-04 2.29611313517413E-04 -4.07006406304054E-04 2.95355635101787E-04 -3.30584580990588E-04 9.08026625043980E-05 1.47483071400455E-04 -2.92645416435360E-04 2.21453054713649E-04 1.58783486122805E-04 -2.52951432577233E-04 -7.50927773413433E-05 -2.57563621751153E-04 6.04483027789883E-05 1.48324946357581E-04 1.48745405367756E-04 -1.15740291199787E-04 3.87010506422936E-04 2.56576626524733E-04 -2.66332918438078E-04 -3.56171090736087E-04 -3.35853824926860E-04 1.47062664191997E-04 -1.60274450358045E-04 -1.29997763717023E-05 2.73100063592163E-04 -4.09874035021016E-04 -1.40437895701884E-04 2.83616312981155E-04 -2.86209987491464E-04 1.81109764084914E-04 1.01217699565317E-04 -2.76974733643873E-04 -1.06906737823915E-04 -2.71420017507468E-04 4.77718064496617E-04 2.58965900245786E-04 2.42489923840239E-04 4.25586212986497E-04 -8.83899043662193E-05 2.72417074953778E-04 -3.49119168656756E-04 3.36222421731942E-05 4.73655785713482E-05 8.02659617205805E-05 -2.89890583140500E-04 -5.79652009028200E-05 -3.39540088837096E-04 -3.59995795746849E-04 9.96745493503439E-05 1.36945077271802E-04 3.82768920117686E-05 -5.90582501460444E-05 1.72274650890651E-04 -1.97346766559267E-04 2.84466090861366E-04 4.46463900282612E-04 1.33758570736521E-04 -3.06136104667741E-04 -4.77157770151793E-04 4.19279783355747E-05 -3.54645371038133E-04 2.45327319125407E-04 -2.31504816814818E-04 5.21392776991381E-05 4.94221372977517E-04 2.49859551773032E-04 -2.12721832131395E-05 Kinetic energy of ions (ekin) [Ha]= 6.55528253498655E-02 Total energy (etotal) [Ha]= -1.23617781370003E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-8.44929E-03 Relative =-6.83503E-06 --- Iteration: (37/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.1476786376 -1.236E+03 2.530E-03 4.910E+00 ETOT 2 -1236.0768006758 7.088E-02 1.843E-03 1.302E+00 ETOT 3 -1236.0588062692 1.799E-02 3.039E-03 3.406E+00 ETOT 4 -1231.5367020259 4.522E+00 7.859E+00 1.438E+02 ETOT 5 -1234.3677111167 -2.831E+00 7.322E-01 5.491E+01 ETOT 6 -1234.4447701104 -7.706E-02 1.232E-01 3.788E+01 ETOT 7 -1235.3341905724 -8.894E-01 3.860E-02 3.041E+00 ETOT 8 -1235.6514890629 -3.173E-01 2.976E-02 3.110E+00 ETOT 9 -1233.2928585803 2.359E+00 8.586E-01 4.486E+01 ETOT 10 -1236.0436692098 -2.751E+00 5.966E-03 7.044E+00 ETOT 11 -1236.1513456925 -1.077E-01 2.489E-03 1.198E+00 ETOT 12 -1233.6867121357 2.465E+00 5.682E-01 9.923E+01 ETOT 13 -1233.0551254256 6.316E-01 7.435E-01 6.503E+01 ETOT 14 -1236.0882222437 -3.033E+00 1.517E-03 1.284E+00 ETOT 15 -1234.1444711899 1.944E+00 5.619E-01 3.577E+01 ETOT 16 -1235.3305694491 -1.186E+00 2.330E-01 2.251E+01 ETOT 17 -1234.0453962032 1.285E+00 3.938E-01 1.022E+02 ETOT 18 -1234.4843784014 -4.390E-01 9.794E-02 1.512E+01 ETOT 19 -1234.3550996359 1.293E-01 4.989E-01 4.319E+01 ETOT 20 -1236.1483026191 -1.793E+00 7.430E-04 2.015E+00 ETOT 21 -1236.1818643322 -3.356E-02 1.658E-05 1.786E-01 ETOT 22 -1236.1542435276 2.762E-02 9.943E-04 5.077E-01 ETOT 23 -1231.4732705381 4.681E+00 7.288E-01 3.661E+02 ETOT 24 -1236.0760394478 -4.603E+00 2.363E-03 4.605E+00 ETOT 25 -1236.1806143061 -1.046E-01 1.290E-04 2.723E-01 ETOT 26 -1236.1455793955 3.503E-02 2.388E-03 2.003E-01 ETOT 27 -1235.8806939770 2.649E-01 6.591E-03 5.822E+00 ETOT 28 -1233.6209376631 2.260E+00 1.572E+00 3.296E+01 ETOT 29 -1234.0718679334 -4.509E-01 6.870E-01 1.996E+01 ETOT 30 -1236.0814373662 -2.010E+00 1.300E-03 1.915E+00 ETOT 31 -1236.1191683611 -3.773E-02 5.893E-03 3.234E-01 ETOT 32 -1232.0441427871 4.075E+00 5.304E-01 9.415E+01 ETOT 33 -1236.1220209668 -4.078E+00 1.811E-03 3.110E-01 ETOT 34 -1236.1816885457 -5.967E-02 2.780E-05 1.373E-01 ETOT 35 -1236.1691473195 1.254E-02 6.136E-04 8.790E-02 ETOT 36 -1229.7089353837 6.460E+00 5.886E+00 2.269E+02 ETOT 37 -1235.9099785075 -6.201E+00 2.335E-02 1.509E+00 ETOT 38 -1236.1492849849 -2.393E-01 1.055E-03 1.395E-01 ETOT 39 -1236.1761981784 -2.691E-02 8.627E-05 8.398E-02 ETOT 40 -1236.1299412177 4.626E-02 6.178E-04 8.593E-01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57760034E-02 sigma(3 2)= -4.76068022E-05 sigma(2 2)= 1.58750658E-02 sigma(3 1)= -5.76043608E-05 sigma(3 3)= 1.56901098E-02 sigma(2 1)= 4.09626746E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 8.593E-01 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26144870 2 2.00000 5.25587088 3 2.00000 5.23905347 4 2.00000 5.24114365 5 2.00000 5.24962904 6 2.00000 5.23720345 7 2.00000 5.26058805 8 2.00000 5.22578527 9 2.00000 10.72300811 10 2.00000 10.76055363 11 2.00000 10.79035910 12 2.00000 10.77563077 13 2.00000 10.73301987 14 2.00000 10.74719785 15 2.00000 10.77912022 16 2.00000 10.75352422 17 2.00000 5.97770551 18 2.00000 5.98428688 19 2.00000 5.94819542 20 2.00000 5.97624265 21 2.00000 5.94833112 22 2.00000 5.93757376 23 2.00000 5.95639132 24 2.00000 5.95540264 25 2.00000 5.94087450 26 2.00000 5.97793604 27 2.00000 5.94776328 28 2.00000 5.95459403 29 2.00000 5.98031284 30 2.00000 5.97195949 31 2.00000 5.93602825 32 2.00000 5.98110442 33 2.00000 5.92814689 34 2.00000 5.96390634 35 2.00000 5.99529000 36 2.00000 5.94339201 37 2.00000 5.95152287 38 2.00000 5.95316815 39 2.00000 5.94103500 40 2.00000 5.94381596 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.22956213736128E-02 7.18288623135711E-02 2.31465035566988E-02 8.06141000912917E+00 -4.42527206340860E-02 -2.85953924554375E-02 9.58058803448732E-02 8.09343811648451E+00 1.55777289679754E-02 8.08233655342353E+00 8.00843631056984E+00 4.37326325511184E-02 9.11273151910343E-02 8.12260279729854E-02 8.10406145992406E+00 7.97843360894600E+00 6.22281122843811E-02 8.03564432257428E+00 -9.00129060776640E-02 8.05571102634350E+00 8.10016725843689E+00 8.06145157748137E+00 8.11372845149409E+00 8.01760059268463E+00 4.01985914137555E+00 4.08777532381025E+00 4.07195873034248E+00 1.21458400143171E+01 3.99643774866960E+00 4.08191846061416E+00 4.07625356918917E+00 1.21075109391384E+01 4.04345088978777E+00 1.21557239949245E+01 1.21161157498194E+01 4.00679747975809E+00 4.03173053296973E+00 4.06956658787544E+00 1.21591435911925E+01 1.21346489025903E+01 4.08409649162117E+00 1.21373351122086E+01 4.07481109505765E+00 1.21001757813332E+01 1.20771217672171E+01 1.21664081951645E+01 1.21398016321944E+01 1.21088293322854E+01 3.98250584677573E+00 4.50344583401636E+00 4.98804522359335E-02 7.57850168190783E-02 3.54995080487607E+00 3.57452098616344E+00 3.70819925437436E+00 2.99673705309243E-02 3.19175622846718E+00 1.20492699541038E+01 3.56935694589940E+00 -5.15858388683222E-03 8.03824906664943E+00 4.49425109526474E+00 3.54572956470408E+00 1.23443228648205E+01 -5.56030515571783E-02 5.13325445010738E+00 4.07537491004210E+00 1.16271239261932E+01 4.17060764998595E-02 8.97433059402935E-02 1.25980669068471E+01 4.51492679628738E+00 4.26653283572181E+00 8.05656743220523E+00 5.13855717016922E+00 1.20750478694266E+01 1.25744801633128E+01 3.62349523776639E-02 7.99796762489299E+00 1.16501257006324E+01 3.24671257610862E+00 1.17951549771916E+01 8.10963554078212E+00 3.53966259978995E+00 3.95473409391123E+00 3.56942768687297E+00 8.05079687835368E+00 4.75778299204014E-02 4.52174146720775E+00 1.16044164793198E+01 4.38565459256348E+00 -4.34804625270092E-02 1.32756360124494E+01 1.21044768158230E+01 4.50967139703258E+00 8.08269168702889E+00 8.13731332125389E+00 3.55997744830518E+00 1.13295182469876E+01 1.17802728274065E+01 -3.18796114402182E-02 1.16012536540807E+01 3.99159176155238E+00 1.29588659406483E+01 8.00488416223481E+00 7.35064302237705E-02 1.12799399143772E+01 1.13335164915387E+01 3.74990195015104E+00 8.06224050950731E+00 1.12533571792751E+01 1.20482560197195E+01 1.16356226549347E+01 8.02159978634229E+00 8.05307262503703E+00 1.25828581183212E+01 1.26150080102650E+01 1.24933091646304E+01 8.07349014351149E+00 1.31993136145535E+01 Reduced coordinates (xred) 1.38208061994169E-03 4.45259079765043E-03 1.43482585432608E-03 4.99717785672819E-01 -2.74317663289926E-03 -1.77259637980132E-03 5.93889931490368E-03 5.01703172208026E-01 9.65645987100574E-04 5.01014998736628E-01 4.96434005377190E-01 2.71093695461952E-03 5.64888029637531E-03 5.03511058136134E-03 5.02361701380223E-01 4.94574171476832E-01 3.85745104666986E-03 4.98120599595326E-01 -5.57979932247179E-03 4.99364512107151E-01 5.02120304187681E-01 4.99720362448457E-01 5.02960947370195E-01 4.97002088970569E-01 2.49186569913944E-01 2.53396618064228E-01 2.52416165134077E-01 7.52907031179095E-01 2.47734703988859E-01 2.53033557668587E-01 2.52682397388219E-01 7.50531054699357E-01 2.50648995998630E-01 7.53519728076678E-01 7.51064457284613E-01 2.48376892126399E-01 2.49922464194669E-01 2.52267878899375E-01 7.53731705022772E-01 7.52213306686107E-01 2.53168571373475E-01 7.52379821814451E-01 2.52592980030948E-01 7.50076356475122E-01 7.48647263937725E-01 7.54182029693837E-01 7.52532718628311E-01 7.50612780415248E-01 2.46871080980386E-01 2.79163567852722E-01 3.09203341741356E-03 4.69782838847295E-03 2.20057477966159E-01 2.21580556009900E-01 2.29867122269065E-01 1.85764376544445E-03 1.97853396997648E-01 7.46920761209270E-01 2.21260442932542E-01 -3.19774842641176E-04 4.98282064765811E-01 2.78593596286507E-01 2.19795808011504E-01 7.65210760977632E-01 -3.44677094569545E-03 3.18204699202480E-01 2.52627930290920E-01 7.20752401324438E-01 2.58531301273713E-03 5.56308711164113E-03 7.80940070200909E-01 2.79875259856598E-01 2.64477596196300E-01 4.99417599748193E-01 3.18533408885320E-01 7.48518705334400E-01 7.79477954363006E-01 2.24616415064122E-03 4.95785063266639E-01 7.22178255582727E-01 2.01260079491275E-01 7.31168458147513E-01 5.02707232415165E-01 2.19419723645467E-01 2.45149541097167E-01 2.21264828086334E-01 4.99059889572239E-01 2.94929643672954E-03 2.80297693681271E-01 7.19344792102601E-01 2.71861820604557E-01 -2.69530521700566E-03 8.22941820851037E-01 7.50342972790246E-01 2.79549483537634E-01 5.01037013071427E-01 5.04422947054916E-01 2.20679018372422E-01 7.02304158294021E-01 7.30245930335603E-01 -1.97618143959620E-03 7.19148732105262E-01 2.47434306670167E-01 8.03305598568760E-01 4.96213811676789E-01 4.55658135518944E-03 6.99230852934120E-01 7.02552004999669E-01 2.32452225714554E-01 4.99769267461923E-01 6.97583018931470E-01 7.46857908551392E-01 7.21279228008967E-01 4.97249994510272E-01 4.99200960562558E-01 7.79997294418969E-01 7.81990230244532E-01 7.74446254985788E-01 5.00466619685396E-01 8.18210680810946E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22599E-01 4.46387E-02 (free atoms) -2.37224835671936E-03 -4.47799800028845E-03 -1.28149363241713E-03 5.85314585589729E-03 1.16601477746478E-02 1.56907575073278E-02 -3.18387910555917E-03 -1.96249260236586E-03 1.96912370324729E-03 4.41731478861746E-03 4.82680933165537E-03 -1.44710290549294E-02 -4.44623884691394E-03 1.88090437325782E-03 1.18134080347712E-02 6.33901397603493E-03 -6.04285453817114E-03 3.27252621255539E-03 -4.20925646532141E-03 -2.07372076183666E-03 -1.92811336597487E-02 8.88377250648015E-03 -3.66259928781414E-03 5.20382746014124E-03 1.86847554288211E-02 -4.92548593081144E-03 1.07815016133448E-02 -1.01275252719640E-02 -7.13821323452467E-04 -1.91259979120031E-04 3.88392207563357E-03 -2.45845496043613E-03 3.60285733007606E-02 1.00704282449149E-02 1.16133627249923E-02 7.86361675315466E-03 2.00745380891958E-02 -4.00440796425905E-03 -4.50380256752444E-03 -6.03233505515787E-03 1.13615746516382E-03 2.45803440455009E-03 -8.49776369708041E-03 5.11747647512901E-03 1.25938777265341E-02 2.82437070608824E-03 -1.16796340383056E-02 -4.07608044480271E-03 7.23682195241609E-02 2.76077187525715E-02 -5.23532972770824E-02 -1.11785608503526E-01 7.67785976516847E-03 -4.80847609172246E-02 -8.30062023541074E-03 -4.83169425492133E-02 4.86758911436943E-02 6.80467450714678E-02 -3.22092311205769E-02 1.71054175226548E-02 5.41744070349911E-02 2.23014346916535E-02 1.01115520929470E-02 1.14450614604888E-01 7.48091542760249E-02 4.66161537607818E-02 -6.52144471414721E-02 -1.77464048521486E-02 -9.31329924370988E-02 -1.17101241880312E-01 -2.06602482854442E-02 2.39046657229478E-03 1.20855138567750E-01 1.93018580247688E-02 3.26953192842458E-02 3.97977353280278E-02 2.12208171928989E-02 -5.39605805516552E-02 1.14181885190528E-01 -2.89580776140263E-02 -2.76023042936550E-02 -4.50240567350876E-02 -5.67337268302081E-02 1.17272561623283E-02 9.99540334096946E-02 -3.51932483332615E-02 3.05981102846650E-02 -8.03794185794513E-02 -1.71430017843069E-02 9.54636730005836E-03 -4.94482041221451E-02 6.90524262828360E-02 -6.24522378526030E-02 -8.99491049188766E-03 2.32422415672226E-02 -1.41865790362255E-02 -1.01013367110628E-01 3.61926408079050E-03 -5.33582288185409E-02 -2.28904127244306E-02 5.67049113511052E-02 1.46288591314773E-02 6.66659047761990E-02 -5.19256819843408E-02 4.79872912788424E-02 -1.22599236463680E-01 4.28510479106888E-02 -3.91880191737483E-02 -5.96387824723407E-02 6.10689935516962E-03 5.15679135221687E-02 6.17959241796590E-02 -3.10693817351074E-02 5.70962521241138E-02 4.21259904145250E-02 -9.91086316971357E-03 -4.59128359991252E-02 -1.04188306514486E-01 -1.88622137296562E-02 4.56145387988415E-02 Reduced forces (fred) 3.82689333765649E-02 7.22387294096049E-02 2.06729596007746E-02 -9.44225119466062E-02 -1.88100633344305E-01 -2.53122128623230E-01 5.13621000198232E-02 3.16587841400390E-02 -3.17657565643749E-02 -7.12597923695873E-02 -7.78657277646724E-02 2.33445560295078E-01 7.17263931185320E-02 -3.03426089195130E-02 -1.90573016418078E-01 -1.02260500185349E-01 9.74828782452401E-02 -5.27921485314196E-02 6.79034110319826E-02 3.34531085042352E-02 3.11041808653619E-01 -1.43312354804707E-01 5.90847782583141E-02 -8.39477560649201E-02 -3.01421079558390E-01 7.94575712949812E-02 -1.73926379070617E-01 1.63376481557878E-01 1.15153122954426E-02 3.08539170353552E-03 -6.26551409472741E-02 3.96596118714673E-02 -5.81210254564676E-01 -1.62455396580433E-01 -1.87345900416272E-01 -1.26855278357736E-01 -3.23840949673227E-01 6.45988103070038E-02 7.26550067616654E-02 9.73131787306633E-02 -1.83284074015632E-02 -3.96528274953126E-02 1.37085289511209E-01 -8.25547484217389E-02 -2.03163495215081E-01 -4.55625373607538E-02 1.88414984294773E-01 6.57550254120074E-02 -1.16743871429241E+00 -4.45365657701280E-01 8.44559482933253E-01 1.80331709037255E+00 -1.23858660496313E-01 7.75699773068497E-01 1.33904985906448E-01 7.79445309820864E-01 -7.85235841747631E-01 -1.09772501106644E+00 5.19596911669211E-01 -2.75943318370794E-01 -8.73937489582271E-01 -3.59765079402125E-01 -1.63118803426547E-01 -1.84630876982814E+00 -1.20681569146727E+00 -7.52008312068191E-01 1.05203459232146E+00 2.86283678113542E-01 1.50241448060874E+00 1.88906849113725E+00 3.33289582829497E-01 -3.85628282700404E-02 -1.94962607222996E+00 -3.11376132562826E-01 -5.27438449633771E-01 -6.42014094979784E-01 -3.42332638592015E-01 8.70488056717559E-01 -1.84197364697925E+00 4.67149546035356E-01 4.45278312054288E-01 7.26324721716977E-01 9.15224245437771E-01 -1.89183220843999E-01 -1.61245100431407E+00 5.67734854555036E-01 -4.93606430631900E-01 1.29667477932958E+00 2.76549624873694E-01 -1.54001284544833E-01 7.97694737054472E-01 -1.11394858528324E+00 1.00747483830226E+00 1.45105224487647E-01 -3.74942105677384E-01 2.28856833830620E-01 1.62954009648680E+00 -5.83856979340512E-02 8.60770963531039E-01 3.69266429053296E-01 -9.14759396280270E-01 -2.35991663306224E-01 -1.07544939851784E+00 8.37661224956859E-01 -7.74127400139279E-01 1.97776172927130E+00 -6.91269905600419E-01 6.32178199500861E-01 9.62088386162787E-01 -9.85160444514203E-02 -8.31889730836389E-01 -9.96887235131255E-01 5.01208946484918E-01 -9.21072476412618E-01 -6.79573332205698E-01 1.59881304700547E-01 7.40662442447435E-01 1.68075798190622E+00 3.04283823618278E-01 -7.35850334283573E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.99449E-04 1.87448E-04 (free atoms) -2.15070626068463E-06 -4.20592547137437E-06 -1.70624072627261E-06 2.45665618109402E-06 8.21435024406367E-06 7.45574728146986E-06 -4.75939391112993E-06 8.98473270191136E-08 -6.64392129580473E-07 5.25390522658761E-07 3.03137490227885E-06 -1.06608981027698E-05 -6.06423806558498E-06 3.86308989430923E-06 5.19881200123834E-06 5.14203178497989E-06 -2.14503299268198E-06 8.10093404439305E-07 -5.29776896844701E-07 -3.10540745347360E-06 -1.98475793979735E-05 4.98615112124724E-06 -3.82197545303500E-06 3.09598457038468E-06 2.32690464986494E-06 -9.04153935330459E-07 6.69218806801248E-06 -4.60574624744465E-06 8.85380094237367E-07 2.52407554163773E-08 -1.31974748947474E-07 -1.83643930214915E-06 5.06445215169304E-06 -5.59462957967029E-06 4.03732911761258E-06 4.37887410614234E-06 5.65825855772798E-06 -3.10130373643599E-06 -3.55416212000895E-06 -6.98763926531969E-06 5.16025733008321E-07 4.38208498902690E-06 -6.80283025386673E-06 5.02753542444012E-07 4.58580036995202E-07 -6.03254898423891E-07 -1.77080726938367E-06 -3.95073687743278E-06 9.01649697898365E-05 -7.91133491697462E-06 1.15692541206478E-04 -1.70021233500338E-04 1.87455219893529E-04 1.16109422845336E-04 -4.99448586476120E-04 2.37014017939902E-04 -2.43706000321594E-04 2.91557770756492E-04 6.81740172034129E-05 -2.96837985341606E-04 4.06889431658218E-04 2.27906116784452E-04 -2.53570655754671E-04 2.46207884715966E-04 -6.12110304523419E-05 2.01016734279488E-04 -4.88886936445877E-05 9.68842268077157E-05 -2.89080055633206E-04 5.37692152331378E-05 2.22944678600304E-04 -2.95084761922954E-04 -8.44361643623621E-06 -3.66456370406876E-04 2.62075235046003E-04 -7.24288111002098E-05 4.99557132958857E-05 1.64098252347635E-04 -1.44753299390102E-04 -2.18836909089832E-04 2.37039734937828E-04 -4.44416355996980E-04 2.74004283169818E-05 1.40362740747089E-04 1.27227963427298E-06 -2.16560554763250E-04 -2.26706231676285E-04 3.88399441412100E-04 2.40165524400455E-04 2.90239400405377E-04 3.80554682779863E-04 9.85985737239146E-05 1.30555136817020E-04 -4.41871457749664E-04 9.71265552643925E-05 1.39097144427005E-05 -2.19730657156636E-04 -3.05964330669765E-04 -2.21827197666447E-04 -4.53798771027846E-04 -2.84526755894213E-04 1.49157354078985E-04 3.55615943694233E-04 -1.00381526745659E-04 1.64457974747663E-04 -1.74672647496483E-04 -8.58761037531540E-05 2.11906535635768E-04 3.51654798425480E-04 1.78469498587357E-04 -1.98075007210524E-04 -3.91076818392619E-04 -4.66703296416278E-05 -2.37124091566863E-04 4.15183752249264E-04 -2.99211915952348E-04 -8.76975753311998E-05 3.10340327445122E-04 2.66871614246635E-04 1.16871143238205E-04 Kinetic energy of ions (ekin) [Ha]= 6.16446864524342E-02 Total energy (etotal) [Ha]= -1.23612994121775E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 4.78725E-02 Relative = 3.87270E-05 --- Iteration: (38/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1236.0936025324 -1.236E+03 4.846E-04 1.622E+02 ETOT 2 -1236.0627386491 3.086E-02 2.066E-03 1.092E+02 ETOT 3 -1236.1591993054 -9.646E-02 4.740E-04 7.441E+00 ETOT 4 -1236.1807705019 -2.157E-02 6.002E-05 3.049E+00 ETOT 5 -1236.1775272430 3.243E-03 2.743E-04 2.584E-01 ETOT 6 -1236.1544636110 2.306E-02 1.136E-03 2.297E-01 ETOT 7 -1227.9523410877 8.202E+00 6.825E+00 2.292E+02 ETOT 8 -1236.0949866167 -8.143E+00 9.763E-04 8.960E-01 ETOT 9 -1236.1851515945 -9.016E-02 2.916E-05 7.846E-02 ETOT 10 -1236.1636790908 2.147E-02 8.498E-04 1.084E-01 ETOT 11 -1228.9517315217 7.212E+00 1.798E+00 1.604E+02 ETOT 12 -1236.0814017100 -7.130E+00 2.831E-03 1.303E+00 ETOT 13 -1236.1841144867 -1.027E-01 3.579E-05 3.620E-02 ETOT 14 -1236.1674081813 1.671E-02 6.526E-04 4.383E-02 ETOT 15 -1230.3076102003 5.860E+00 1.078E+00 2.207E+02 ETOT 16 -1236.1150589804 -5.807E+00 2.068E-03 1.188E+00 ETOT 17 -1236.1843393662 -6.928E-02 1.167E-04 2.205E-02 ETOT 18 -1236.1360015978 4.834E-02 3.775E-03 4.691E-02 ETOT 19 -1232.2494075323 3.887E+00 3.859E-01 8.895E+01 ETOT 20 -1236.0979315982 -3.849E+00 2.290E-03 4.596E-01 ETOT 21 -1236.1800011159 -8.207E-02 2.100E-04 1.699E-02 ETOT 22 -1230.1204955730 6.060E+00 1.597E+00 1.941E+02 ETOT 23 -1236.0803856063 -5.960E+00 1.286E-03 6.083E-01 ETOT 24 -1236.1844210137 -1.040E-01 2.808E-05 1.294E-02 ETOT 25 -1232.7205302658 3.464E+00 1.200E+00 1.296E+02 ETOT 26 -1234.3974772257 -1.677E+00 3.507E-01 5.270E+01 ETOT 27 -1235.6476948638 -1.250E+00 7.412E-02 1.577E+01 ETOT 28 -1232.8156620422 2.832E+00 6.630E-01 3.492E+01 ETOT 29 -1236.1121229685 -3.296E+00 1.891E-03 3.367E-01 ETOT 30 -1236.1841600220 -7.204E-02 1.050E-04 1.524E-02 ETOT 31 -1236.1553132029 2.885E-02 4.151E-04 6.532E-02 ETOT 32 -1233.4155179368 2.740E+00 5.583E-01 6.676E+01 ETOT 33 -1236.0311547812 -2.616E+00 7.857E-03 6.162E-01 ETOT 34 -1236.1279175698 -9.676E-02 4.955E-03 9.102E-02 ETOT 35 -1236.1454893791 -1.757E-02 8.724E-04 8.917E-02 ETOT 36 -1233.1701652852 2.975E+00 5.189E-01 1.098E+02 ETOT 37 -1235.0888794151 -1.919E+00 1.902E-01 7.531E+00 ETOT 38 -1235.5483220579 -4.594E-01 1.825E-02 3.444E+00 ETOT 39 -1233.9936003555 1.555E+00 2.043E-01 3.279E+01 ETOT 40 -1235.9829197340 -1.989E+00 7.553E-03 1.109E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.57212795E-02 sigma(3 2)= -4.97225078E-05 sigma(2 2)= 1.58322616E-02 sigma(3 1)= -6.39181429E-05 sigma(3 3)= 1.56533376E-02 sigma(2 1)= -2.42275273E-06 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 1.109E+00 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.26102268 2 2.00000 5.25562149 3 2.00000 5.23491438 4 2.00000 5.24357241 5 2.00000 5.25055818 6 2.00000 5.23780813 7 2.00000 5.26089268 8 2.00000 5.22259426 9 2.00000 10.72583654 10 2.00000 10.75825237 11 2.00000 10.78459781 12 2.00000 10.78729970 13 2.00000 10.73567362 14 2.00000 10.74668365 15 2.00000 10.78113593 16 2.00000 10.75734037 17 2.00000 5.96882084 18 2.00000 5.97988166 19 2.00000 5.93899589 20 2.00000 5.96259534 21 2.00000 5.94925693 22 2.00000 5.92857113 23 2.00000 5.97287768 24 2.00000 5.95281649 25 2.00000 5.94281535 26 2.00000 5.98203775 27 2.00000 5.93945136 28 2.00000 5.95217545 29 2.00000 5.97072051 30 2.00000 5.97386527 31 2.00000 5.93448673 32 2.00000 5.97713656 33 2.00000 5.93329283 34 2.00000 5.94426001 35 2.00000 5.95404577 36 2.00000 5.93260903 37 2.00000 5.95043968 38 2.00000 5.97358295 39 2.00000 5.94169909 40 2.00000 5.94317096 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.20864870872560E-02 7.14182090216103E-02 2.29893664122539E-02 8.06167823160311E+00 -4.34431535881460E-02 -2.78110777879874E-02 9.53642172824146E-02 8.09345121728351E+00 1.55332553180040E-02 8.08241100044898E+00 8.00873172836141E+00 4.26697780944570E-02 9.04960170124289E-02 8.15959187761847E-02 8.10460414501319E+00 7.97893317990459E+00 6.20229129760228E-02 8.03577111751184E+00 -9.00956114702055E-02 8.05541220865386E+00 8.09823139411496E+00 8.06193220951725E+00 8.11332954346902E+00 8.01787830704042E+00 4.02018391777069E+00 4.08767910743813E+00 4.07263951579893E+00 1.21454444878535E+01 3.99652792712129E+00 4.08191231625946E+00 4.07622235045339E+00 1.21073727058811E+01 4.04393645946980E+00 1.21552874128635E+01 1.21165319430000E+01 4.00727166038230E+00 4.03233399247896E+00 4.06924925418469E+00 1.21588710160491E+01 1.21340155534977E+01 4.08413105053990E+00 1.21377705149185E+01 4.07412813421625E+00 1.21002361311718E+01 1.20771377203417E+01 1.21663890255438E+01 1.21395991271736E+01 1.21084485163763E+01 4.00083427130816E+00 4.50647472678205E+00 5.30128013542316E-02 4.41227308147052E-02 3.56906284856303E+00 3.57888442159812E+00 3.65737405710560E+00 4.75139122129374E-02 3.17456265842687E+00 1.20861360512233E+01 3.57139283457472E+00 -3.23622361785070E-02 8.08496986000136E+00 4.51861386065473E+00 3.52281775180498E+00 1.23821375938778E+01 -5.02892179147197E-02 5.15866220223857E+00 4.06049163859508E+00 1.16333828856533E+01 6.45964353136250E-03 7.59780345480594E-02 1.26164836383460E+01 4.48654581007000E+00 4.28419593383650E+00 8.02175050289544E+00 5.16818217793961E+00 1.20732013292684E+01 1.25821383926899E+01 4.47771908635335E-02 8.00105712065948E+00 1.16260335597089E+01 3.26557655626251E+00 1.17462132843034E+01 8.10379461989738E+00 3.55457173558261E+00 3.96974431316127E+00 3.54414854650373E+00 8.03308375457319E+00 7.62103514335344E-02 4.54247436427119E+00 1.16334181311496E+01 4.41710895687380E+00 -2.47683680113088E-02 1.32797388332745E+01 1.20595422309143E+01 4.52181077879154E+00 8.08215634342091E+00 8.10312254008096E+00 3.53095981999230E+00 1.13010569277319E+01 1.17328950207498E+01 -5.29558304355758E-02 1.16173401568492E+01 4.03526782699471E+00 1.29427194723391E+01 8.03092198062897E+00 3.99531285363308E-02 1.12781111940796E+01 1.13485698390561E+01 3.77594041464500E+00 8.08042361460787E+00 1.12415059720873E+01 1.20184442451680E+01 1.16268329164663E+01 8.00730073683374E+00 8.09960157882992E+00 1.25521832202513E+01 1.25999077357056E+01 1.25102351553927E+01 8.09805414161194E+00 1.32169828799447E+01 Reduced coordinates (xred) 1.36911661955365E-03 4.42713485960665E-03 1.42508509857987E-03 4.99734412483835E-01 -2.69299247763453E-03 -1.72397759122152E-03 5.91152111588696E-03 5.01703984311896E-01 9.62889115305280E-04 5.01019613624429E-01 4.96452317995514E-01 2.64505179619514E-03 5.60974682871213E-03 5.05803969834040E-03 5.02395341821628E-01 4.94605139321530E-01 3.84473097116468E-03 4.98128459471621E-01 -5.58492613720733E-03 4.99345988732950E-01 5.02000302124615E-01 4.99750156290529E-01 5.02936219508103E-01 4.97019304172719E-01 2.49206702439251E-01 2.53390653718987E-01 2.52458366262717E-01 7.52882512936211E-01 2.47740294050169E-01 2.53033176786915E-01 2.52680462173721E-01 7.50522485774420E-01 2.50679095919862E-01 7.53492664843255E-01 7.51090256634153E-01 2.48406286052681E-01 2.49959871974369E-01 2.52248207738985E-01 7.53714808394650E-01 7.52174046084583E-01 2.53170713642175E-01 7.52406811941221E-01 2.52550644052629E-01 7.50080097494085E-01 7.48648252854066E-01 7.54180841390501E-01 7.52520165568680E-01 7.50589174063178E-01 2.48007239507474E-01 2.79351325525907E-01 3.28620423412894E-03 2.73511870945564E-03 2.21242212167758E-01 2.21851040489771E-01 2.26716525164245E-01 2.94533424956841E-03 1.96787586830615E-01 7.49206049316198E-01 2.21386645393347E-01 -2.00609880706108E-03 5.01178234464693E-01 2.80103816850871E-01 2.18375530368422E-01 7.67554853716862E-01 -3.11737234442892E-03 3.19779697325580E-01 2.51705332948438E-01 7.21140387217537E-01 4.00426074107713E-04 4.70979334150381E-03 7.82081702778035E-01 2.78115954279572E-01 2.65572511883258E-01 4.97259337260748E-01 3.20369829966346E-01 7.48404240376288E-01 7.79952679432460E-01 2.77568795553562E-03 4.95976577652030E-01 7.20684810726209E-01 2.02429436512044E-01 7.28134617371587E-01 5.02345160265565E-01 2.20343924289792E-01 2.46080007791901E-01 2.19697802462438E-01 4.97961872850238E-01 4.72419440526964E-03 2.81582902769928E-01 7.21142572046415E-01 2.73811641450426E-01 -1.53536341698593E-03 8.23196150122893E-01 7.47557528153976E-01 2.80301990228790E-01 5.01003827720223E-01 5.02303498789809E-01 2.18880248064303E-01 7.00539872961844E-01 7.27309033117163E-01 -3.28267267063249E-03 7.20145916410937E-01 2.50141737093012E-01 8.02304697066321E-01 4.97827866902481E-01 2.47664973004305E-03 6.99117492609223E-01 7.03485145167435E-01 2.34066320991251E-01 5.00896417800042E-01 6.96848375859507E-01 7.45009910006597E-01 7.20734361957111E-01 4.96363612432007E-01 5.02085238341846E-01 7.78095791813111E-01 7.81054181121947E-01 7.75495478212806E-01 5.01989314440300E-01 8.19305978800478E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.26155E-01 4.44350E-02 (free atoms) 2.43831976444509E-03 -1.76012671233228E-03 -2.18299028286077E-03 1.39033704265409E-02 1.50770774578228E-02 1.90189514461355E-02 -4.13734375858373E-03 -8.14976221106416E-04 3.78626146840433E-03 2.01936459887951E-03 5.17031970838035E-03 -1.43277887379838E-02 -8.64292511148388E-03 6.08979560375866E-03 1.13559282158293E-02 9.14434003465402E-03 -3.89665287574619E-03 5.59732816253960E-03 -5.78104555037178E-03 -1.07366536800312E-02 -2.49024234054561E-02 7.41887077424675E-03 -4.77664365990735E-03 6.17864429006461E-03 1.84838645587529E-02 -3.02144653239841E-03 1.45534058329011E-02 -7.94641916003225E-03 7.00343419351486E-03 8.93372775990987E-04 4.70540749856567E-03 6.74105073251387E-03 8.01081995675547E-03 -1.22686175976299E-02 1.32228571232500E-02 2.17251256171092E-03 2.80945268942151E-02 -2.48368933020047E-05 6.30467637603194E-03 -6.00084710190036E-03 -5.82983261684528E-03 -2.25893005314224E-03 -6.05946218255425E-03 4.19270265046507E-03 -1.44112231062344E-02 4.85630258292557E-03 -1.28824767417806E-02 -2.10694662206282E-03 4.40173172849888E-02 2.14715388159666E-02 -5.68782294759751E-02 -7.69532484667918E-02 -1.26143935344479E-02 -4.98739575136714E-02 7.53960567608585E-02 -6.57148002997367E-02 7.47738145970178E-02 1.71532580172006E-02 -3.40931558439389E-02 5.86004555182200E-02 -3.02711220608375E-02 -7.42956297002431E-03 3.93065069299884E-02 8.33156838565166E-02 5.35628632626336E-02 9.76452068332839E-03 -4.30315696074735E-02 -3.39801479380025E-02 -1.00262214468729E-02 -1.04507714214549E-01 -3.84188922434755E-02 4.56755539134505E-02 1.12306673187892E-01 7.00315306183827E-02 -7.84738964195754E-03 4.54727080600345E-02 1.27797656805674E-02 -5.94322251802235E-02 1.15179964675733E-01 2.88519719602590E-03 -4.22412586914209E-02 3.51476745905697E-02 -5.87550355740093E-02 -1.88790931248548E-02 9.16157270749421E-02 -5.86955717336588E-04 6.00981135941338E-02 -1.08659521682846E-01 -4.17537324830146E-02 -2.85368222925049E-02 -1.09020800884586E-01 4.46770988389879E-02 -6.66786666905713E-02 5.96216848422900E-02 7.55326599586346E-03 -1.75504528005192E-02 -5.90428847779837E-02 4.87968373880369E-02 -1.48183520858250E-02 5.05624552911599E-02 7.94731978399185E-02 -3.83082565982803E-03 1.00268515059799E-02 -4.28960345540297E-02 4.51448887979298E-02 -7.72885173396570E-02 4.30407928710905E-02 -6.29772268194337E-02 -9.01119581812308E-02 -1.96143980448883E-02 6.51049059401250E-02 9.02873393195580E-02 -1.57961075202967E-02 2.74941272339040E-02 -4.52883646933184E-02 2.75477579792987E-02 -2.51572068122822E-02 -1.26155399229120E-01 -5.39202212998270E-02 2.10834421492190E-02 Reduced forces (fred) -3.93347923930502E-02 2.83942327108227E-02 3.52158362592431E-02 -2.24288133683778E-01 -2.43222287882477E-01 -3.06812304758354E-01 6.67433206159529E-02 1.31471355520874E-02 -6.10796873228740E-02 -3.25762389416867E-02 -8.34072115152300E-02 2.31134818196553E-01 1.39427022610494E-01 -9.82401280106391E-02 -1.83192986134730E-01 -1.47515810715020E-01 6.28605132641988E-02 -9.02956800169212E-02 9.32593952009372E-02 1.73202895558787E-01 4.01724035141212E-01 -1.19680669431097E-01 7.70564588934441E-02 -9.96734283846100E-02 -2.98180323041129E-01 4.87417498769446E-02 -2.34774456326999E-01 1.28191040603388E-01 -1.12978877527570E-01 -1.44118229223334E-02 -7.59072824572311E-02 -1.08746127124469E-01 -1.29229949447910E-01 1.97916423099790E-01 -2.13310143882778E-01 -3.50468104439290E-02 -4.53218810296775E-01 4.00666908404838E-04 -1.01706568585775E-01 9.68052174196299E-02 9.40464245148048E-02 3.64408909636974E-02 9.77507915244880E-02 -6.76363661266418E-02 2.32480775195892E-01 -7.83415106921727E-02 2.07819152981996E-01 3.39891056007334E-02 -7.10084076071986E-01 -3.46377261096259E-01 9.17555351330596E-01 1.24140405887287E+00 2.03494454696620E-01 8.04562958979473E-01 -1.21628355853398E+00 1.06010625211380E+00 -1.20624559440401E+00 -2.76715077656995E-01 5.49988244651102E-01 -9.45338173261265E-01 4.88331481018325E-01 1.19853155135093E-01 -6.34089635138132E-01 -1.34404239155520E+00 -8.64072111104966E-01 -1.57520518636233E-01 6.94182068135049E-01 5.48165209549800E-01 1.61742255814936E-01 1.68591064307640E+00 6.19770701285355E-01 -7.36834625557008E-01 -1.81172286695762E+00 -1.12974342332353E+00 1.26593503811433E-01 -7.33562331394341E-01 -2.06162225810997E-01 9.58756219348091E-01 -1.85807459071714E+00 -4.65437857550720E-02 6.81432831442558E-01 -5.66999662340505E-01 9.47831847180183E-01 3.04556120761392E-01 -1.47793806906672E+00 9.46872580947259E-03 -9.69498281525511E-01 1.75288729117758E+00 6.73568095047659E-01 4.60353886639845E-01 1.75871542028663E+00 -7.20727622841262E-01 1.07565527276768E+00 -9.61812568471333E-01 -1.21848723112159E-01 2.83122594246598E-01 9.52475409047637E-01 -7.87186937531420E-01 2.39048549498060E-01 -8.15669753722102E-01 -1.28205569401863E+00 6.17985935317214E-02 -1.61752419881410E-01 6.91995626772054E-01 -7.28273975533326E-01 1.24681259129848E+00 -6.94330857135103E-01 1.01594392111906E+00 1.45367938154600E+00 3.16418004832895E-01 -1.05026748183977E+00 -1.45650861697540E+00 2.54821627166924E-01 -4.43533207802974E-01 7.30588517965705E-01 -4.44398374983566E-01 4.05834182037790E-01 2.03512948149732E+00 8.69836984280321E-01 -3.40116514643905E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.49042E-04 1.80453E-04 (free atoms) -2.00548202519867E-06 -3.90981140884098E-06 -1.42863335742043E-06 3.01100377850899E-06 8.15010995397213E-06 8.58208563683421E-06 -3.95016631658827E-06 -2.04030341065654E-07 -4.02116578627078E-08 1.27182620498018E-06 3.06335246890636E-06 -1.05692824894875E-05 -5.62988564827877E-06 3.18557357321889E-06 6.08752070062536E-06 4.89559071019334E-06 -2.54790364219066E-06 1.50232455846153E-06 -1.30390183247900E-06 -2.66002306612203E-06 -1.81457247238724E-05 5.14490186286725E-06 -3.69065611023201E-06 2.98381795531453E-06 4.45647284576971E-06 -1.25765904451526E-06 6.42881587392864E-06 -4.13151248621954E-06 6.31779855529212E-07 -6.76634715950902E-08 1.54473555529815E-07 -1.33300034293265E-06 7.49330261600540E-06 -2.37989118603940E-06 4.44555611186538E-06 4.51413257647005E-06 6.77786935141014E-06 -2.89187037843577E-06 -2.59318663978701E-06 -5.57061888124244E-06 3.86772681961792E-07 3.65627091380117E-06 -6.21147906351517E-06 9.96950287374883E-07 1.41703642405573E-06 1.39950102338626E-07 -2.78171158505385E-06 -3.39553816085960E-06 2.40291156945433E-04 6.06836184542235E-05 -4.56812399282294E-05 -3.97369298279499E-04 1.59711541750184E-04 -3.03352060672792E-05 -4.08484260481762E-04 7.24210250383874E-05 -6.91803342001636E-05 3.79429182855948E-04 -2.72539441862420E-05 -1.89755277695815E-04 4.37881189990439E-04 2.20362776071831E-04 -1.65575105074435E-04 4.49041959699456E-04 1.41812848798205E-04 2.61122242934079E-04 -2.03768077084606E-04 2.51475114087178E-05 -4.00390122107499E-04 -2.64572524393373E-04 1.16293234943912E-04 -2.18682651217253E-04 3.00077736059248E-04 -2.46333035014048E-04 2.75434923858460E-04 3.89053550611073E-05 8.83159215468842E-05 -5.54022391880565E-06 1.77194882949522E-04 -2.27169055337278E-04 1.10485283006183E-04 -4.42980066398474E-04 -1.21706757880661E-04 1.32280104956121E-04 2.51322885983897E-04 -2.44806339548796E-04 -9.74723699106299E-05 1.16118700798194E-04 1.39115603101294E-04 2.39534333512652E-04 1.79638134824876E-04 2.38846505971692E-04 -5.16298076196966E-05 -3.63361175891774E-04 1.26059582728070E-04 -2.32000107094809E-05 -4.02699141703315E-04 -2.22013023928950E-04 -2.94032039221984E-04 -4.01087116295138E-04 -8.87739537147435E-05 1.45374019171026E-04 4.30819725504136E-04 -1.95832677470977E-04 2.67885961004791E-04 -4.26647300801382E-04 4.31371024425519E-05 6.51645908469196E-05 1.23637167300984E-04 1.50343369180117E-04 -2.35367214172464E-05 -1.50246181120360E-04 -1.10362493797235E-04 -3.52645397068247E-05 4.20232574680640E-04 -2.53104557108104E-04 -1.79594219787795E-04 -7.31628010675364E-06 1.66763403063659E-04 1.99279146374466E-04 Kinetic energy of ions (ekin) [Ha]= 5.71334832053075E-02 Total energy (etotal) [Ha]= -1.23598291973403E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.47021E-01 Relative = 1.18944E-04 --- Iteration: (39/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1231.6365895521 -1.232E+03 4.568E-01 1.768E+02 ETOT 2 -1235.9395714249 -4.303E+00 8.210E-05 2.908E+02 ETOT 3 -1236.1358597125 -1.963E-01 7.625E-04 2.992E+01 ETOT 4 -1236.1768935597 -4.103E-02 9.256E-05 9.807E+00 ETOT 5 -1236.1693714941 7.522E-03 2.894E-04 3.693E+00 ETOT 6 -1236.1402651007 2.911E-02 1.087E-03 6.582E-01 ETOT 7 -1229.9495334032 6.191E+00 1.352E+00 8.913E+01 ETOT 8 -1236.0780222592 -6.128E+00 2.192E-03 7.856E-01 ETOT 9 -1236.1722862043 -9.426E-02 2.739E-04 1.895E-01 ETOT 10 -1236.0902247080 8.206E-02 1.787E-03 2.270E-01 ETOT 11 -1230.6181884085 5.472E+00 2.886E+00 1.296E+02 ETOT 12 -1236.0724940820 -5.454E+00 1.568E-03 2.291E+00 ETOT 13 -1236.1614036386 -8.891E-02 7.363E-04 1.444E-01 ETOT 14 -1229.9007530202 6.261E+00 1.041E+00 6.166E+01 ETOT 15 -1236.0827393362 -6.182E+00 1.700E-03 5.400E-01 ETOT 16 -1236.1794349766 -9.670E-02 1.643E-04 5.838E-02 ETOT 17 -1229.3558720507 6.824E+00 7.244E-01 1.820E+02 ETOT 18 -1236.0775945632 -6.722E+00 1.083E-03 3.536E-01 ETOT 19 -1236.1706686788 -9.307E-02 4.396E-04 1.023E-01 ETOT 20 -1229.3654883751 6.805E+00 2.740E+00 1.335E+02 ETOT 21 -1236.0802932602 -6.715E+00 1.364E-03 4.100E-01 ETOT 22 -1236.1658559511 -8.556E-02 7.595E-04 7.490E-02 ETOT 23 -1226.4422191170 9.724E+00 5.540E+00 1.546E+02 ETOT 24 -1236.0594090894 -9.617E+00 1.519E-03 4.753E-01 ETOT 25 -1236.1739409411 -1.145E-01 7.684E-04 5.397E-02 ETOT 26 -1235.9498221627 2.241E-01 7.511E-03 1.744E+00 ETOT 27 -1231.6639671101 4.286E+00 6.876E-01 1.472E+02 ETOT 28 -1236.1085479046 -4.445E+00 9.168E-04 9.560E-01 ETOT 29 -1236.1489102417 -4.036E-02 1.009E-03 1.076E-01 ETOT 30 -1232.7171402091 3.432E+00 3.829E-01 1.369E+02 ETOT 31 -1234.9923989332 -2.275E+00 3.454E-01 3.603E+01 ETOT 32 -1235.0802277306 -8.783E-02 8.963E-02 3.851E+00 ETOT 33 -1234.7083547075 3.719E-01 2.087E-01 4.150E+01 ETOT 34 -1232.5686434009 2.140E+00 7.151E-01 7.572E+01 ETOT 35 -1236.0587662910 -3.490E+00 1.337E-03 1.206E+00 ETOT 36 -1236.1238231620 -6.506E-02 4.750E-03 5.748E-01 ETOT 37 -1232.2187377448 3.905E+00 2.333E+00 4.396E+01 ETOT 38 -1236.1169130771 -3.898E+00 1.339E-03 5.448E-01 ETOT 39 -1236.1422553901 -2.534E-02 2.186E-03 1.549E-01 ETOT 40 -1230.0352004845 6.107E+00 4.773E+00 1.085E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.47847974E-02 sigma(3 2)= -3.20741099E-05 sigma(2 2)= 1.49414794E-02 sigma(3 1)= -1.43542839E-04 sigma(3 3)= 1.47323261E-02 sigma(2 1)= 7.74155334E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 1.085E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.24932524 2 2.00000 5.18142507 3 2.00000 5.20659904 4 2.00000 5.23604963 5 2.00000 5.26051352 6 2.00000 5.21464304 7 2.00000 5.26599668 8 2.00000 5.22415739 9 2.00000 10.73326020 10 2.00000 10.79378981 11 2.00000 10.84157250 12 2.00000 10.80314767 13 2.00000 10.77196917 14 2.00000 10.75328263 15 2.00000 11.02636874 16 2.00000 10.76944941 17 2.00000 5.96657008 18 2.00000 5.91723477 19 2.00000 5.79838750 20 2.00000 5.88700034 21 2.00000 5.93339675 22 2.00000 5.89942008 23 2.00000 5.82369672 24 2.00000 5.87297365 25 2.00000 5.97772025 26 2.00000 5.86289899 27 2.00000 5.93140832 28 2.00000 5.91342298 29 2.00000 5.85428363 30 2.00000 5.99456835 31 2.00000 5.81857587 32 2.00000 5.94948690 33 2.00000 5.88529529 34 2.00000 5.90633416 35 2.00000 5.70790469 36 2.00000 5.87488946 37 2.00000 5.85273889 38 2.00000 5.90360107 39 2.00000 5.81624887 40 2.00000 5.88167826 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.18945249685731E-02 7.10469000318029E-02 2.28607768852147E-02 8.06201220988487E+00 -4.26226986432916E-02 -2.68789753280707E-02 9.50158470815556E-02 8.09339731041629E+00 1.55696866364028E-02 8.08259091866452E+00 8.00904898106362E+00 4.16187760532209E-02 9.00013380613786E-02 8.18631426876292E-02 8.10527896406419E+00 7.97941272708804E+00 6.17185315559430E-02 8.03594478748597E+00 -9.02736864441597E-02 8.05517902173027E+00 8.09653811349211E+00 8.06248055785395E+00 8.11299032027205E+00 8.01819735627570E+00 4.02075043594471E+00 4.08752379200134E+00 4.07324449351727E+00 1.21450137118199E+01 3.99656410464071E+00 4.08190492791984E+00 4.07628446390028E+00 1.21072443390698E+01 4.04494955031097E+00 1.21552480166873E+01 1.21170048610418E+01 4.00770030627339E+00 4.03308610684001E+00 4.06898821379976E+00 1.21586249538645E+01 1.21335347788141E+01 4.08417384615756E+00 1.21380663663913E+01 4.07356879924495E+00 1.21003751713906E+01 1.20774051745019E+01 1.21664361851850E+01 1.21392452898774E+01 1.21081502246532E+01 4.03056407816481E+00 4.51558255770721E+00 4.07442042502876E-02 -3.68884283682151E-03 3.58189311322611E+00 3.56845394494998E+00 3.62650240227801E+00 4.44515755386018E-02 3.17792016162715E+00 1.21251557906750E+01 3.56390615706216E+00 -4.31096394259953E-02 8.12582530464752E+00 4.53832365047911E+00 3.51261454368919E+00 1.24341312567603E+01 -2.72404817975372E-02 5.18547889869419E+00 4.03462129462518E+00 1.16321534284749E+01 -3.83719479216403E-02 3.68288010616188E-02 1.26213255538359E+01 4.47119026604393E+00 4.32654838293366E+00 8.00730082520242E+00 5.19364415494091E+00 1.20828289404388E+01 1.25921433476222E+01 3.51269075939028E-02 8.03340660148289E+00 1.16046918895650E+01 3.26880963270986E+00 1.17065589639119E+01 8.08529418920599E+00 3.56611862078117E+00 4.00499867110801E+00 3.52046641896321E+00 8.03130240437156E+00 7.08015700800401E-02 4.54956458782801E+00 1.16523233460223E+01 4.42158221952845E+00 4.28883866732913E-03 1.32653100509254E+01 1.20318045806446E+01 4.53488331357820E+00 8.07805168488699E+00 8.05677349291323E+00 3.51557484351939E+00 1.12707118391432E+01 1.17000554041475E+01 -4.96344021831669E-02 1.16303284579149E+01 4.07775570665320E+00 1.29196994051541E+01 8.05846135443577E+00 -1.18230299365058E-02 1.12885673348657E+01 1.13465494097081E+01 3.77462938361123E+00 8.09230918334333E+00 1.12486498349917E+01 1.20182067834955E+01 1.16135501561752E+01 8.01454687840093E+00 8.13711913997316E+00 1.25322372068996E+01 1.25790891663074E+01 1.24918459086090E+01 8.10684282412422E+00 1.32391694438284E+01 Reduced coordinates (xred) 1.35721710262390E-03 4.40411783082672E-03 1.41711397769160E-03 4.99755115423797E-01 -2.64213339369975E-03 -1.66619760276265E-03 5.88992603696522E-03 5.01700642685520E-01 9.65147451965837E-04 5.01030766553280E-01 4.96471984135516E-01 2.57990135574002E-03 5.57908223408688E-03 5.07460460958480E-03 5.02437173099471E-01 4.94634865914815E-01 3.82586270753958E-03 4.98139225078979E-01 -5.59596480557519E-03 4.99331533736495E-01 5.01895337553601E-01 4.99784147790314E-01 5.02915191441716E-01 4.97039081677795E-01 2.49241820266919E-01 2.53381025888861E-01 2.52495868154501E-01 7.52855809611932E-01 2.47742536654115E-01 2.53032718792009E-01 2.52684312516789E-01 7.50514528459433E-01 2.50741896287449E-01 7.53490222718378E-01 7.51119572294364E-01 2.48432857331811E-01 2.50006494701988E-01 2.52232026137629E-01 7.53699555275172E-01 7.52144243399933E-01 2.53173366494625E-01 7.52425151442960E-01 2.52515971503659E-01 7.50088716441666E-01 7.48664832038175E-01 7.54183764763885E-01 7.52498231590632E-01 7.50570683293057E-01 2.49850156966586E-01 2.79915909773210E-01 2.52568762833020E-03 -2.28667239605003E-04 2.22037545917036E-01 2.21204466914154E-01 2.24802825827152E-01 2.75550342590969E-03 1.96995714696923E-01 7.51624839301358E-01 2.20922554632005E-01 -2.67231830792826E-03 5.03710817760685E-01 2.81325604666645E-01 2.17743044914809E-01 7.70777882697557E-01 -1.68860698427578E-03 3.21442034330731E-01 2.50101659274901E-01 7.21064174542823E-01 -2.37863411309435E-03 2.28297616603730E-03 7.82381847701101E-01 2.77164081288392E-01 2.68197892810005E-01 4.96363617909882E-01 3.21948189428466E-01 7.49001045219357E-01 7.80572875393076E-01 2.17747769440833E-03 4.97981885768901E-01 7.19361864475515E-01 2.02629851303173E-01 7.25676490424072E-01 5.01198339269161E-01 2.21059702782179E-01 2.48265385991064E-01 2.18229773876724E-01 4.97851448944586E-01 4.38891010164339E-03 2.82022417794189E-01 7.22314485161260E-01 2.74088933996765E-01 2.65860309737154E-04 8.22301726051015E-01 7.45838102252450E-01 2.81112342031927E-01 5.00749384530856E-01 4.99430373220898E-01 2.17926550588680E-01 6.98658814876667E-01 7.25273342031822E-01 -3.07678104997491E-03 7.20951046659967E-01 2.52775513208708E-01 8.00877708861194E-01 4.99535001867948E-01 -7.32896395683148E-04 6.99765657076039E-01 7.03359901013032E-01 2.33985051644523E-01 5.01633190905891E-01 6.97291215926901E-01 7.44995190023238E-01 7.19910978510201E-01 4.96812792639257E-01 5.04410909974614E-01 7.76859360765215E-01 7.79763661301125E-01 7.74355549382422E-01 5.02534115034618E-01 8.20681299068652E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.84777E-01 7.36097E-02 (free atoms) 4.37349773421986E-03 -1.28722409801158E-02 -1.77118367147889E-03 3.48894787672506E-02 3.25314259752093E-02 -2.64665786237332E-02 1.96523395424447E-02 1.01096414837737E-02 -3.03471338990782E-02 1.22410664970498E-02 -1.60058678077195E-02 -2.07948174000514E-02 6.41209821687333E-05 1.99947381626546E-03 3.60752010807951E-02 1.03117762051034E-03 2.86670362707152E-03 1.11317837184857E-02 -1.63610947263374E-02 -6.91362539990053E-04 -3.57149887320477E-02 1.14857175298474E-02 -1.28689753892319E-02 6.40596480682340E-03 1.85642401021939E-02 -1.76566326096866E-02 -2.18679502471203E-02 -3.57414669257771E-02 1.43134751504568E-02 -3.22825598338306E-02 2.29305042221494E-02 -1.09290699887424E-02 -1.21364609858085E-01 2.22812452971494E-02 3.49277769065176E-02 3.66468123129361E-02 -2.24713473075151E-02 -3.93772663281496E-02 -2.18146003920895E-02 -7.48508983103148E-03 3.01504878686186E-03 -7.51031113752418E-03 2.10224455638840E-01 -5.12566424708131E-02 2.15124473150409E-02 2.06310769588779E-02 9.89298958432254E-03 -2.69207584710600E-02 5.53857986343161E-02 2.47249907264464E-02 -5.95617845743886E-02 -2.58671194550453E-03 -2.73367828347009E-02 -1.34235247720861E-02 1.27963679435520E-01 -5.65601086557533E-02 2.82602447879639E-02 -1.10072716265913E-01 -2.76620562634233E-02 8.43315709141541E-02 -1.18145318068105E-01 -1.82622809825292E-02 4.53665849920170E-02 -1.35258658731149E-02 6.35734952543703E-02 -5.43928619184386E-02 -2.76150267776170E-02 -5.30477801788566E-02 1.34844524545796E-01 -8.36400622217100E-02 -3.53319248405253E-02 5.80528052716965E-02 5.01548712829200E-02 7.41552556191348E-02 -4.36521054702288E-02 -1.40204819793824E-02 1.48397582623289E-02 -1.50314692572616E-01 8.93134117431431E-02 3.30405317705311E-02 -8.33185818417616E-02 1.07480869032488E-01 -2.07459405140139E-02 -4.19168486266858E-02 5.55313137618412E-02 3.82956036041345E-02 4.82920799556521E-02 -1.05276287469167E-01 -5.25939536415914E-02 -7.36378442110566E-02 -1.05143841969261E-01 -3.01427834230350E-02 -7.95139670475705E-02 1.11755259359877E-01 -3.46686025854460E-03 -3.03343872319464E-02 1.87962055135230E-02 3.91635085133904E-02 4.48966890333307E-02 -1.01301251552059E-02 1.22965352813016E-01 -2.44661647999511E-02 -1.12733045196194E-01 -3.68082759166852E-02 4.84777198014656E-01 -1.02194523898586E-02 5.81601067232422E-02 -8.18463621826021E-02 -1.15041358634994E-01 -6.08801886996368E-02 5.57196536535226E-02 1.10265276422421E-01 6.72161596776933E-03 5.91582212419758E-02 -7.96113714265200E-02 3.99652826854083E-02 -6.78359518409320E-02 -1.15194941915544E-01 -4.07650429465065E-02 -4.40121228848242E-03 Reduced forces (fred) -7.05529389194630E-02 2.07654030439029E-01 2.85726027502540E-02 -5.62834466595836E-01 -5.24794535008804E-01 4.26956870341331E-01 -3.17030074238732E-01 -1.63087981622011E-01 4.89557698317717E-01 -1.97471970802220E-01 2.58205464462752E-01 3.35460441739297E-01 -1.03439489702024E-03 -3.22553623216192E-02 -5.81962450430924E-01 -1.66348803854955E-02 -4.62454488814449E-02 -1.79577103838398E-01 2.63935958592360E-01 1.11530088774183E-02 5.76151531714684E-01 -1.85286737658292E-01 2.07601350170703E-01 -1.03340545989024E-01 -2.99476935307013E-01 2.84835479000614E-01 3.52772140707225E-01 5.76578675959042E-01 -2.30903912471231E-01 5.20779844996636E-01 -3.69913182101232E-01 1.76306941084954E-01 1.95784482504810E+00 -3.59439385597342E-01 -5.63452289319120E-01 -5.91183640150853E-01 3.62506097035387E-01 6.35231120466314E-01 3.51911504829012E-01 1.20748910311179E-01 -4.86385419236100E-02 1.21155778544475E-01 -3.39132522283338E+00 8.26868329475676E-01 -3.47037193949063E-01 -3.32818993167284E-01 -1.59592969355475E-01 4.34283665728962E-01 -8.93479568419078E-01 -3.98861704410699E-01 9.60846261821750E-01 4.17286439788176E-02 4.40994939702492E-01 2.16547299411790E-01 -2.06430052277927E+00 9.12423450009943E-01 -4.55892158986096E-01 1.77568484068133E+00 4.46242226369459E-01 -1.36043060572204E+00 1.90591145024713E+00 2.94605753333102E-01 -7.31850361984319E-01 2.18198258412714E-01 -1.02556287899357E+00 8.77461587452022E-01 4.45483550215692E-01 8.55762829254005E-01 -2.17530180236863E+00 1.34927523912414E+00 5.69971973616513E-01 -9.36503520372369E-01 -8.09094638931736E-01 -1.19626704715493E+00 7.04192506343296E-01 2.26177368510572E-01 -2.39393872339218E-01 2.42486539796171E+00 -1.44079729002691E+00 -5.33007391688674E-01 1.34408914163680E+00 -1.73387335462117E+00 3.34671963462930E-01 6.76199472498977E-01 -8.95827007592033E-01 -6.17781818160339E-01 -7.79044228317797E-01 1.69830920943758E+00 8.48441733437909E-01 1.18792020495018E+00 1.69617260852159E+00 4.86261131695165E-01 1.28271337983261E+00 -1.80282750025310E+00 5.59271308521762E-02 4.89352070035224E-01 -3.03218984003845E-01 -6.31782795357954E-01 -7.24270035461613E-01 1.63418422680227E-01 -1.98366789088424E+00 3.94686343888634E-01 1.81860106836225E+00 5.93788358951526E-01 -7.82038956450436E+00 1.64859442960399E-01 -9.38234499377489E-01 1.32033940401239E+00 1.85583860841637E+00 9.82114658737109E-01 -8.98865292663025E-01 -1.77879120674942E+00 -1.08432606950626E-01 -9.54336008273641E-01 1.28428470000153E+00 -6.44716956439822E-01 1.09432451040943E+00 1.85831620243155E+00 6.57618629261092E-01 7.10000280396351E-02 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.18226E-04 1.75131E-04 (free atoms) -1.12016338714428E-06 -3.17817890187848E-06 -1.34637781269609E-06 4.78274874684490E-06 8.76984859601427E-06 1.02584478234854E-05 -3.37007879017528E-06 -5.48780052961099E-07 8.76175549074717E-07 1.72216652185394E-06 3.28809295820358E-06 -1.04554938623759E-05 -5.21773333315856E-06 3.04051255071291E-06 7.04996322694111E-06 5.17772499706286E-06 -2.98853754567630E-06 2.23209666976194E-06 -2.29523160668898E-06 -3.50009417979920E-06 -1.71290028493736E-05 5.44621252621574E-06 -3.39839984182528E-06 3.45961447204753E-06 6.32658288866847E-06 -1.52450355345295E-06 6.22393148828159E-06 -4.18378333915531E-06 1.00161301179046E-06 3.39137927828814E-08 9.68569394276779E-07 -3.11898816417777E-07 8.74355521465432E-06 -1.56712754794996E-06 5.05479746184071E-06 3.57457146933604E-06 8.76408237342212E-06 -2.04364304380374E-06 -1.27695126027831E-06 -4.37505913765788E-06 -2.63673515592718E-07 2.08145839221904E-06 -4.99534331336300E-06 1.51744839552117E-06 6.12269760979153E-07 8.67130321141792E-07 -4.08876422076940E-06 -2.54859376078951E-06 2.91464059750628E-04 9.99970528669631E-05 -1.72173409543576E-04 -4.76996813439253E-04 8.34114015295769E-05 -1.48411897068305E-04 -1.40320572415973E-04 -1.12034255981141E-04 1.26485645913692E-04 3.28091897797934E-04 -1.04240206039390E-04 -5.48178729764441E-06 2.78873804389680E-04 1.44153099550188E-04 -2.70899087819501E-05 5.18225620048687E-04 2.52019921187659E-04 2.22770918132172E-04 -2.59965254669751E-04 -5.51630511832486E-05 -3.63981523051944E-04 -4.46201645752934E-04 -1.36406026408972E-05 -5.88388015194047E-05 4.81702203413618E-04 -1.91069757881576E-05 1.88569787616686E-04 1.36234429242515E-04 9.53605517803597E-05 -1.55124209201221E-04 4.07339853425368E-04 -1.63004540968302E-04 -3.13440542789817E-05 -2.62945185641462E-04 -2.23416406268592E-04 6.49788346927245E-05 3.98465826607792E-04 -1.85959115213322E-04 6.66320322997835E-05 -1.87947979792732E-04 -5.31214189785746E-07 1.09568131329162E-04 -1.11163834081265E-04 2.87089375520769E-04 -2.02201384417525E-04 -1.36960846880338E-04 1.12340148415290E-04 -5.56207252039713E-05 -4.41552659900854E-04 -5.48849063876562E-05 -2.57134256366311E-04 -1.88997249343124E-04 1.32503019851058E-04 9.64213294237201E-05 3.45656711390390E-04 -2.37497046686220E-04 2.75848392602823E-04 -5.08445618484769E-04 1.39452821055251E-04 -1.00217832743610E-04 -1.31044659787492E-04 6.66413621136132E-05 1.43130458664470E-04 1.19171976094012E-04 -1.25033311907308E-04 9.35135473772068E-05 2.32644276923561E-04 -1.19032036372557E-04 -1.96504762895468E-04 -3.12896139786584E-04 -3.55981764469189E-06 2.01740398056212E-04 Kinetic energy of ions (ekin) [Ha]= 5.38304884898778E-02 Total energy (etotal) [Ha]= -1.23003520048451E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 5.94772E+00 Relative = 4.82374E-03 --- Iteration: (40/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1231.8360411244 -1.232E+03 4.278E-03 1.053E+04 ETOT 2 -1231.6679034397 1.681E-01 9.541E-02 4.322E+03 ETOT 3 -1235.1853349035 -3.517E+00 1.812E-02 7.232E+02 ETOT 4 -1235.9652239427 -7.799E-01 1.238E-02 1.072E+02 ETOT 5 -1236.0131219254 -4.790E-02 1.029E-02 1.481E+01 ETOT 6 -1235.7879398357 2.252E-01 2.143E-02 9.101E+00 ETOT 7 -1235.5857828938 2.022E-01 1.389E-02 5.863E+00 ETOT 8 -1231.3426200504 4.243E+00 6.774E-01 7.786E+01 ETOT 9 -1235.9750471693 -4.632E+00 2.190E-03 5.601E+00 ETOT 10 -1233.1730340546 2.802E+00 1.145E+00 1.518E+02 ETOT 11 -1235.3259561172 -2.153E+00 2.058E-02 1.145E+01 ETOT 12 -1233.5867596130 1.739E+00 1.815E-01 9.881E+01 ETOT 13 -1235.1131091223 -1.526E+00 1.055E-01 4.666E+01 ETOT 14 -1234.8417823113 2.713E-01 7.954E-02 1.626E+01 ETOT 15 -1233.8713740893 9.704E-01 5.856E-01 1.300E+02 ETOT 16 -1234.1324215652 -2.610E-01 1.363E-01 6.437E+01 ETOT 17 -1231.1029963381 3.029E+00 1.394E+01 2.301E+02 ETOT 18 -1235.0093687134 -3.906E+00 9.491E-02 1.705E+01 ETOT 19 -1235.8350849921 -8.257E-01 1.465E-02 3.601E+00 ETOT 20 -1229.2430739543 6.592E+00 1.706E+00 1.665E+02 ETOT 21 -1235.8736428461 -6.631E+00 8.890E-03 5.232E+00 ETOT 22 -1232.7379826958 3.136E+00 7.689E-01 1.008E+02 ETOT 23 -1235.2954627731 -2.557E+00 1.056E-01 3.985E+01 ETOT 24 -1233.6136075162 1.682E+00 2.169E-01 3.275E+01 ETOT 25 -1235.4113911837 -1.798E+00 3.692E-02 1.356E+01 ETOT 26 -1233.3327503949 2.079E+00 4.486E-01 2.252E+01 ETOT 27 -1235.3307432840 -1.998E+00 2.530E-02 1.975E+01 ETOT 28 -1234.8264983520 5.042E-01 6.931E-02 1.451E+01 ETOT 29 -1235.6200357647 -7.935E-01 2.206E-02 9.455E+00 ETOT 30 -1231.2067186253 4.413E+00 1.313E+00 3.348E+01 ETOT 31 -1235.7314206094 -4.525E+00 1.737E-02 3.686E+00 ETOT 32 -1233.8517223250 1.880E+00 1.991E-01 7.502E+01 ETOT 33 -1234.2391076164 -3.874E-01 3.351E-01 3.766E+01 ETOT 34 -1233.3785242413 8.606E-01 3.113E-01 4.793E+01 ETOT 35 -1235.7321844004 -2.354E+00 1.037E-02 5.177E+00 ETOT 36 -1231.6499894936 4.082E+00 2.639E+00 1.504E+02 ETOT 37 -1235.1057805118 -3.456E+00 6.618E-02 9.821E+00 ETOT 38 -1233.7788412635 1.327E+00 1.910E-01 1.823E+01 ETOT 39 -1235.6279368789 -1.849E+00 1.538E-02 1.184E+01 ETOT 40 -1233.6254104545 2.003E+00 1.819E-01 8.394E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.51889193E-02 sigma(3 2)= -1.79940053E-05 sigma(2 2)= 1.53385751E-02 sigma(3 1)= -7.13885878E-05 sigma(3 3)= 1.54759670E-02 sigma(2 1)= -4.00895854E-07 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 8.394E+01 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.27965526 2 2.00000 5.28121861 3 2.00000 5.25665312 4 2.00000 5.25944276 5 2.00000 5.28373758 6 2.00000 5.25404871 7 2.00000 5.26246600 8 2.00000 5.24893590 9 2.00000 10.69844183 10 2.00000 10.80327730 11 2.00000 10.77657265 12 2.00000 10.90020369 13 2.00000 10.72434225 14 2.00000 10.75122926 15 2.00000 10.85511005 16 2.00000 10.82314481 17 2.00000 5.98177634 18 2.00000 5.96522940 19 2.00000 5.89397221 20 2.00000 5.98032193 21 2.00000 5.86978575 22 2.00000 5.85335655 23 2.00000 5.96705676 24 2.00000 5.89866140 25 2.00000 5.83220399 26 2.00000 5.95413986 27 2.00000 5.85743020 28 2.00000 5.89659985 29 2.00000 5.90342513 30 2.00000 5.93217804 31 2.00000 5.90350401 32 2.00000 5.98004553 33 2.00000 5.88867138 34 2.00000 5.96485534 35 2.00000 5.83635254 36 2.00000 5.97425370 37 2.00000 5.90322982 38 2.00000 5.90444861 39 2.00000 5.92984652 40 2.00000 5.92156628 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.18624544098271E-02 7.07825732412347E-02 2.27200908497146E-02 8.06263478135248E+00 -4.16891838689432E-02 -2.57593882232903E-02 9.46902015243796E-02 8.09334146127292E+00 1.57084904278190E-02 8.08275543375335E+00 8.00938934695305E+00 4.05786793219818E-02 8.94524703457973E-02 8.22040212863273E-02 8.10601413765858E+00 7.97996872490401E+00 6.14252054668876E-02 8.03621753684580E+00 -9.05546577915433E-02 8.05471218981790E+00 8.09480559354509E+00 8.06302145202249E+00 8.11264986350066E+00 8.01857022993483E+00 4.02144923434842E+00 4.08737420672744E+00 4.07388430209659E+00 1.21446077311857E+01 3.99672824972365E+00 4.08191909901802E+00 4.07641606433224E+00 1.21073103261178E+01 4.04568517051273E+00 1.21549739873539E+01 1.21175429024924E+01 4.00798657467616E+00 4.03408680895364E+00 4.06884052557593E+00 1.21586156257971E+01 1.21331405416702E+01 4.08407831583679E+00 1.21381868065970E+01 4.07312906555358E+00 1.21005396208509E+01 1.20772601742939E+01 1.21665624516080E+01 1.21387813743295E+01 1.21079387976241E+01 4.05912708325829E+00 4.52647413735544E+00 1.85781194455164E-02 -5.12766318731453E-02 3.58574512886894E+00 3.54920204218446E+00 3.62930994262241E+00 2.51070610167092E-02 3.19985978760961E+00 1.21517544307829E+01 3.55054479336685E+00 -3.34585936380359E-02 8.14074462087929E+00 4.54744448056477E+00 3.51739977004859E+00 1.24857827178875E+01 1.14766322812043E-04 5.20321638586500E+00 4.00849858766113E+00 1.16223502754166E+01 -6.63366610790263E-02 -1.32622946025275E-02 1.26137555178178E+01 4.47477804976612E+00 4.38053637451923E+00 8.01792910773781E+00 5.20589613546295E+00 1.21004482151169E+01 1.26012105030459E+01 1.37523490232892E-02 8.08252509134456E+00 1.15934326515152E+01 3.25930774540671E+00 1.16936242471751E+01 8.05911133864366E+00 3.56756750252115E+00 4.04943747848282E+00 3.50695672346106E+00 8.04641016103315E+00 3.86207554749880E-02 4.54236812143323E+00 1.16553317574155E+01 4.39487619005755E+00 3.26495070928450E-02 1.32392985563910E+01 1.20321500615382E+01 4.54427880847460E+00 8.07103219838012E+00 8.01481200810079E+00 3.51998283871477E+00 1.12496300764587E+01 1.16950955708812E+01 -2.64552264653642E-02 1.16366244227340E+01 4.10439916927279E+00 1.28952200630019E+01 8.08609165914954E+00 -6.17359951606229E-02 1.13060017582906E+01 1.13285262725074E+01 3.74973148268751E+00 8.09375188703060E+00 1.12701320638202E+01 1.20422786403868E+01 1.16018262540848E+01 8.02600344630919E+00 8.14613043421463E+00 1.25283768129768E+01 1.25606067831265E+01 1.24476559274354E+01 8.09734217808300E+00 1.32573309595560E+01 Reduced coordinates (xred) 1.35522908457449E-03 4.38773250886354E-03 1.40839300777993E-03 4.99793707932411E-01 -2.58426585744964E-03 -1.59679565096574E-03 5.86973963327630E-03 5.01697180659617E-01 9.73751743672984E-04 5.01040964659543E-01 4.96493083036129E-01 2.51542692324847E-03 5.54505853858609E-03 5.09573529247175E-03 5.02482745687921E-01 4.94669331597259E-01 3.80767975151367E-03 4.98156132506585E-01 -5.61338190498994E-03 4.99302595348636E-01 5.01787940580792E-01 4.99817677214557E-01 5.02894086907432E-01 4.97062195698676E-01 2.49285137998003E-01 2.53371753265118E-01 2.52535529172381E-01 7.52830643326711E-01 2.47752711824126E-01 2.53033597242528E-01 2.52692470280304E-01 7.50518618922698E-01 2.50787496560590E-01 7.53473235946642E-01 7.51152924881812E-01 2.48450602789762E-01 2.50068527106217E-01 2.52222871109899E-01 7.53698977038709E-01 7.52119805080540E-01 2.53167444676940E-01 7.52432617396533E-01 2.52488712904197E-01 7.50098910479685E-01 7.48655843637536E-01 7.54191591878158E-01 7.52469473984944E-01 7.50557577168112E-01 2.51620745690061E-01 2.80591066607825E-01 1.15163683533837E-03 -3.17858103078629E-03 2.22276328056294E-01 2.20011063004778E-01 2.24976862111438E-01 1.55635861739000E-03 1.98355727560929E-01 7.53273659237518E-01 2.20094298648023E-01 -2.07406077914304E-03 5.04635649479038E-01 2.81890994717361E-01 2.18039675742115E-01 7.73979698974364E-01 7.11423592651161E-06 3.22541561312035E-01 2.48482341901752E-01 7.20456488054561E-01 -4.11213538894548E-03 -8.22114801779208E-04 7.81912589639285E-01 2.77386483986568E-01 2.71544547995327E-01 4.97022453251104E-01 3.22707675990947E-01 7.50093244340517E-01 7.81134938211563E-01 8.52492726946690E-04 5.01026685991377E-01 7.18663916908005E-01 2.02040839941951E-01 7.24874681807628E-01 4.99575293661657E-01 2.21149517339928E-01 2.51020097932788E-01 2.17392322970021E-01 4.98787961874317E-01 2.39405741490833E-03 2.81576316895290E-01 7.22500973217081E-01 2.72433457114160E-01 2.02390640958201E-03 8.20689302611933E-01 7.45859518226447E-01 2.81694758246908E-01 5.00314254417166E-01 4.96829227732669E-01 2.18199797278254E-01 6.97351979998541E-01 7.24965887517745E-01 -1.63992988494245E-03 7.21341326473858E-01 2.54427111642213E-01 7.99360261833788E-01 5.01247773538585E-01 -3.82694525685187E-03 7.00846397474864E-01 7.02242666906018E-01 2.32441658627245E-01 5.01722622493066E-01 6.98622875253165E-01 7.46487377495299E-01 7.19184226938773E-01 4.97522972463883E-01 5.04969510020920E-01 7.76620059265757E-01 7.78617959049702E-01 7.71616261898473E-01 5.01945180617835E-01 8.21807111105701E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.94596E-01 6.93069E-02 (free atoms) -1.45052702559242E-02 -1.47632303083380E-02 -1.27683917488485E-02 1.09126460297744E-02 1.16438002659760E-03 1.19809105507107E-02 -3.09742555882997E-03 -4.25363593719380E-03 -3.73986677739459E-03 3.33708342279770E-03 -1.95564028293143E-03 -2.85551622181651E-02 -8.50071721705923E-03 -8.80637390469000E-03 1.87735691759907E-02 6.08638970022849E-03 -2.98957515267607E-02 2.09895916506594E-03 -1.84617418009783E-02 -1.84944938483880E-02 -1.42920192860424E-02 2.29858931783925E-02 8.16287778620904E-03 3.65006511639916E-04 1.74471143686111E-02 -2.30460236163934E-02 8.23985223589920E-03 -1.87176458254382E-03 -2.56926982923613E-02 9.32282044309821E-03 -6.53069974017752E-02 3.25390908795598E-02 1.04820091695696E-01 -4.92029085095901E-02 1.72606740212849E-03 1.75623685006223E-02 1.04087734939731E-02 -2.14712286060560E-02 9.78298095825362E-03 1.17508890882457E-02 -2.12687925348661E-02 6.35443289869914E-03 -8.50692212578431E-02 -1.76988837296933E-02 1.19933600289593E-01 -2.16750278339816E-02 -2.51331987204148E-02 5.08043867201108E-03 -4.83204060064203E-02 -6.55918526365442E-03 -1.03729103477750E-02 1.05424766932065E-01 -3.69698070913028E-02 -1.16666568209120E-02 1.11029340088274E-01 -4.36118542105998E-02 4.00214452631845E-02 -6.27117730317159E-02 -1.88558708675297E-02 4.29386484883295E-02 -1.08060135623845E-01 -5.48679990228684E-02 5.18625369406115E-02 -1.23199531464500E-01 2.55181801117024E-02 -4.66590441366221E-02 1.21598010541542E-02 -3.84545494027977E-02 9.24009297374584E-02 7.44685954645637E-02 -3.57582719527953E-02 7.74780185043834E-02 -5.56220265179655E-02 5.54618222699677E-02 -5.47103669802831E-02 -1.12885379210471E-02 1.91879478703274E-02 -1.06703505545350E-01 -4.28361307020593E-02 4.48011982700833E-02 -1.33623613163582E-02 1.07920356115173E-01 -1.64713604749689E-02 -2.33116685583503E-02 -2.26461681344556E-02 3.84179008437524E-02 3.69402310486725E-02 -7.00280104725977E-02 -6.07810496507677E-02 -4.95294321323019E-02 -6.24063926198792E-02 -9.67393752735925E-02 -4.30764571896711E-02 1.12999484953635E-01 -3.83276854476147E-02 2.10263315837564E-02 1.05119318796285E-01 5.45050364433733E-02 4.94051237766021E-02 1.32988245619489E-01 4.90695187534078E-02 -3.97909818173534E-02 6.74471257954634E-03 3.94596221740261E-01 -2.72150854838435E-01 1.77180111827866E-01 -1.60490122256246E-02 -2.47749973158077E-02 -8.48339863083932E-02 -4.51098284290748E-03 1.12910868804136E-02 9.98737101615071E-02 -5.81867989909579E-02 4.04181768619847E-02 -1.36435022259135E-01 5.63801346459159E-02 2.05250920701244E-02 -3.27580373940429E-02 -4.29066230172176E-02 -4.31579752231314E-02 Reduced forces (fred) 2.33997936793049E-01 2.38159329099077E-01 2.05978742393696E-01 -1.76041991005107E-01 -1.87836916554931E-02 -1.93275154499337E-01 4.99674378586814E-02 6.86193373588199E-02 6.03312516313710E-02 -5.38335806271536E-02 3.15482430345228E-02 4.60649744951321E-01 1.37132935474995E-01 1.42063766339272E-01 -3.02853816296821E-01 -9.81851842291780E-02 4.82276031588074E-01 -3.38602525408098E-02 2.97823440364412E-01 2.98351793947930E-01 2.30557788068410E-01 -3.70806712607960E-01 -1.31682934999892E-01 -5.88825779408596E-03 -2.81455546378391E-01 3.71776732344402E-01 -1.32924681075317E-01 3.01951664980991E-02 4.14472690614187E-01 -1.50395043338546E-01 1.05352760621079E+00 -5.24918184673519E-01 -1.69094989327990E+00 7.93737646546709E-01 -2.78447904615115E-02 -2.83314817431026E-01 -1.67913556877103E-01 3.46372256813142E-01 -1.57818318413067E-01 -1.89564465440444E-01 3.43106573226752E-01 -1.02509237094579E-01 1.37233032599284E+00 2.85517070914059E-01 -1.93475988552955E+00 3.49659930742218E-01 4.05446885292248E-01 -8.19572573471136E-02 7.79501182053943E-01 1.05812286959056E-01 1.67335015280209E-01 -1.70070446904744E+00 5.96394167800405E-01 1.88205636792668E-01 -1.79111702476133E+00 7.03543176028154E-01 -6.45622966951362E-01 1.01166164043460E+00 3.04181501040015E-01 -6.92683071578586E-01 1.74321804002442E+00 8.85126463746553E-01 -8.36642573825878E-01 1.98744564340601E+00 -4.11657376353470E-01 7.52700216409015E-01 -1.96161002744773E-01 6.20345919917348E-01 -1.49060489979455E+00 -1.20132182214718E+00 5.76849773400222E-01 -1.24986960993953E+00 8.97290379001142E-01 -8.94705976033422E-01 8.82583555404506E-01 1.82105850930719E-01 -3.09538542456004E-01 1.72133298488527E+00 6.91029262304539E-01 -7.22729585598326E-01 2.15560615110501E-01 -1.74096312742659E+00 2.65714757416750E-01 3.76062096714779E-01 3.65326293563323E-01 -6.19754708099042E-01 -5.95917049288865E-01 1.12968663659454E+00 9.80515355002557E-01 7.99005101249770E-01 1.00673526643081E+00 1.56059237927152E+00 6.94906191259718E-01 -1.82289925463669E+00 6.18299360064104E-01 -3.39195211265786E-01 -1.69577700252605E+00 -8.79271178513226E-01 -7.96999768136587E-01 -2.14535644932077E+00 -7.91585812958966E-01 6.41905147849807E-01 -1.08805199767401E-01 -6.36559678823237E+00 4.39031727124487E+00 -2.85825633559289E+00 2.58901466991199E-01 3.99668406976741E-01 1.36853553335115E+00 7.27708384280593E-02 -1.82146970552912E-01 -1.61115523567131E+00 9.38665097047413E-01 -6.52023011482896E-01 2.20095959273234E+00 -9.09520122720255E-01 -3.31109252854833E-01 5.28450213498433E-01 6.92166439069658E-01 6.96221234089295E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.65640E-04 1.95645E-04 (free atoms) 4.32146138875466E-07 -4.07597741549191E-06 -1.37626776490215E-06 1.03139214432183E-05 1.23763737661234E-05 4.61946232731852E-06 5.22797391319427E-07 1.14186136028142E-06 -3.65311374972157E-06 3.19721176769971E-06 1.61597842397883E-07 -1.13770663873585E-05 -4.28044151960736E-06 2.97679939555360E-06 1.13792509298512E-05 4.50718708785823E-06 -1.84532379993205E-06 3.87007642909681E-06 -4.75080508136940E-06 -3.75712901268932E-06 -1.91191831894704E-05 6.02140193497498E-06 -4.67056921639404E-06 3.91489236802793E-06 7.36710648665201E-06 -2.98083469514061E-06 2.75771698641099E-06 -6.84052759364990E-06 2.75164547417033E-06 -3.20135908476668E-06 3.38133856867217E-06 -6.05487984457410E-07 -6.70151237844528E-06 1.43951973215127E-07 7.78935274242853E-06 5.99763397298212E-06 5.51688394211343E-06 -5.19450410013490E-06 -2.31105601930622E-06 -3.84967555456144E-06 -4.37413831246263E-07 1.70926364964861E-07 1.81312948955447E-05 -3.97335297749980E-06 1.07368449187065E-06 3.10372591152186E-06 -2.61138566391123E-06 -4.41472937592614E-06 2.97497877863250E-04 1.18272861586692E-04 -2.53089985636940E-04 -3.75456235148567E-04 -6.52351483471846E-06 -1.68479555268995E-04 1.93432187516540E-04 -2.27011420857869E-04 2.09372153584437E-04 6.04093783612415E-05 -1.41514957671061E-04 1.88455307722213E-04 -4.17051190149023E-05 4.68232291103710E-05 9.82020945628598E-05 3.85628931953977E-04 2.99029387576971E-04 6.57598265901473E-05 -2.41206280519875E-04 -1.47720480743004E-04 -3.78908167799185E-05 -5.03645078235507E-04 -1.06523131993979E-04 1.05842763784593E-04 4.89232822798534E-04 1.82456865638599E-04 3.72739171123333E-05 1.18939349152915E-04 9.07641552637830E-05 -3.68521907422311E-04 5.03645233877697E-04 -4.37344480014766E-05 -1.85931827844112E-04 4.29269921416514E-05 -2.32471061325791E-04 -4.48475565594144E-05 4.21792696710288E-04 -5.42836909622067E-05 1.82812942195606E-04 -3.92636918593534E-04 -1.26736051030771E-04 -7.51665852798117E-05 -3.49663491340367E-04 1.81298204104493E-04 -3.09887423464910E-04 1.52465349843273E-04 6.87978069413559E-05 -9.55222640972395E-05 -3.02820347184421E-04 8.69404824553369E-05 -1.04627698619601E-04 -5.23461193150476E-05 3.45977222929191E-04 1.64275850273976E-05 5.71946089071444E-05 -2.40680235085110E-04 8.65640336750501E-04 -4.03860682051838E-04 2.14224578639842E-04 -2.50568780317165E-04 -3.48793300199780E-04 -7.03088818131976E-05 2.42595448644727E-04 3.35935690197808E-04 -8.26370275339645E-05 1.68833771467171E-04 -3.62477603045435E-05 2.33816482549023E-05 -2.35383124623703E-04 -4.99803689022109E-04 -1.28895544310299E-04 1.36068917010727E-04 Kinetic energy of ions (ekin) [Ha]= 6.72368406862629E-02 Total energy (etotal) [Ha]= -1.23362541045446E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-3.59021E+00 Relative =-2.91453E-03 --- Iteration: (41/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1221.0415527712 -1.221E+03 3.881E-03 4.627E+04 ETOT 2 -1225.7128385826 -4.671E+00 4.528E-02 1.956E+04 ETOT 3 -1234.6675963722 -8.955E+00 2.404E-02 1.348E+03 ETOT 4 -1235.9092420482 -1.242E+00 2.335E-03 1.807E+02 ETOT 5 -1235.9663605573 -5.712E-02 7.941E-03 1.429E+02 ETOT 6 -1235.7434459952 2.229E-01 2.053E-02 1.411E+01 ETOT 7 -1235.6521473772 9.130E-02 1.378E-02 4.842E+00 ETOT 8 -1233.0570951090 2.595E+00 9.201E-01 5.846E+01 ETOT 9 -1235.6220510100 -2.565E+00 2.373E-02 5.058E+00 ETOT 10 -1235.5245845150 9.747E-02 3.428E-02 1.216E+01 ETOT 11 -1235.5262264779 -1.642E-03 2.379E-02 8.061E+00 ETOT 12 -1234.9338323997 5.924E-01 5.190E-02 8.757E+00 ETOT 13 -1235.4135936407 -4.798E-01 1.597E-02 5.541E+00 ETOT 14 -1231.6390088245 3.775E+00 4.652E-01 9.617E+01 ETOT 15 -1235.8877663574 -4.249E+00 4.283E-03 3.349E+00 ETOT 16 -1235.2055118803 6.823E-01 5.205E-02 6.010E+00 ETOT 17 -1233.7889848133 1.417E+00 3.577E-01 7.400E+01 ETOT 18 -1235.5863250708 -1.797E+00 1.596E-02 2.694E+00 ETOT 19 -1234.0137443369 1.573E+00 1.024E-01 2.065E+01 ETOT 20 -1234.6689412388 -6.552E-01 2.324E-01 5.055E+01 ETOT 21 -1231.7899484396 2.879E+00 7.629E-01 8.687E+01 ETOT 22 -1234.8710502840 -3.081E+00 9.825E-02 3.981E+01 ETOT 23 -1235.7812897267 -9.102E-01 2.636E-03 4.360E+00 ETOT 24 -1233.2499650150 2.531E+00 3.498E-01 3.666E+01 ETOT 25 -1234.8869573730 -1.637E+00 1.077E-01 8.939E+00 ETOT 26 -1235.4522930936 -5.653E-01 2.120E-02 5.938E+00 ETOT 27 -1234.6365811007 8.157E-01 1.332E-01 2.473E+01 ETOT 28 -1235.6606592594 -1.024E+00 2.519E-02 6.145E+00 ETOT 29 -1235.4409129450 2.197E-01 1.177E-02 5.291E+00 ETOT 30 -1233.2017120981 2.239E+00 6.948E-01 7.786E+01 ETOT 31 -1235.2933946583 -2.092E+00 2.359E-02 6.273E+00 ETOT 32 -1234.9738624879 3.195E-01 7.176E-02 1.524E+01 ETOT 33 -1234.6600916230 3.138E-01 5.417E-02 1.234E+01 ETOT 34 -1234.0002647551 6.598E-01 5.838E-01 3.062E+01 ETOT 35 -1235.2551450638 -1.255E+00 7.451E-02 1.082E+01 ETOT 36 -1234.4521094415 8.030E-01 2.607E-01 2.153E+01 ETOT 37 -1235.4472018294 -9.951E-01 3.039E-02 4.742E+00 ETOT 38 -1235.2297829569 2.174E-01 5.331E-02 4.347E+00 ETOT 39 -1235.7168671417 -4.871E-01 1.703E-02 2.846E+00 ETOT 40 -1233.8139472072 1.903E+00 2.308E-01 3.351E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.53321674E-02 sigma(3 2)= -3.78665173E-06 sigma(2 2)= 1.54870988E-02 sigma(3 1)= -3.22589303E-05 sigma(3 3)= 1.53558258E-02 sigma(2 1)= -1.40988947E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 3.351E+01 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.28700234 2 2.00000 5.26304910 3 2.00000 5.23867170 4 2.00000 5.25582931 5 2.00000 5.25690310 6 2.00000 5.26525990 7 2.00000 5.26158060 8 2.00000 5.23740608 9 2.00000 10.74927602 10 2.00000 10.77354393 11 2.00000 10.77945689 12 2.00000 10.82598534 13 2.00000 10.75730919 14 2.00000 10.77357323 15 2.00000 10.80916819 16 2.00000 10.76977840 17 2.00000 5.96324868 18 2.00000 5.93263462 19 2.00000 5.95933797 20 2.00000 5.98784259 21 2.00000 5.89474214 22 2.00000 5.93442914 23 2.00000 5.90940722 24 2.00000 5.86065437 25 2.00000 5.95154641 26 2.00000 5.80426911 27 2.00000 5.91765699 28 2.00000 5.95092148 29 2.00000 5.95591660 30 2.00000 5.92164438 31 2.00000 5.94543354 32 2.00000 6.01910411 33 2.00000 5.90000443 34 2.00000 5.93311207 35 2.00000 5.95539574 36 2.00000 5.91068098 37 2.00000 5.96589787 38 2.00000 5.89782723 39 2.00000 5.90609734 40 2.00000 5.89912405 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.19809541963482E-02 7.02317045487046E-02 2.25855233322343E-02 8.06407499417351E+00 -4.01474238900669E-02 -2.59550828626070E-02 9.51204065598195E-02 8.09362568268835E+00 1.48390638864585E-02 8.08323036101806E+00 8.00908130063210E+00 3.93433627757493E-02 8.91452497574571E-02 8.24585025667400E-02 8.10755481425016E+00 7.98031416450562E+00 6.13494667959566E-02 8.03671880277179E+00 -9.12238474604336E-02 8.05442759592773E+00 8.09271427685422E+00 8.06368483824094E+00 8.11205620642877E+00 8.01898033474930E+00 4.02222385724204E+00 4.08692762506232E+00 4.07379603691455E+00 1.21436456063012E+01 3.99711443373555E+00 4.08126465610289E+00 4.07696073161401E+00 1.21071232414729E+01 4.04360924783529E+00 1.21552768070819E+01 1.21185627315903E+01 4.00889983306798E+00 4.03418948362843E+00 4.06794931297973E+00 1.21581627426607E+01 1.21327648437031E+01 4.08408636339131E+00 1.21381005516643E+01 4.07719505822406E+00 1.20995805007951E+01 1.20776199114003E+01 1.21670569303673E+01 1.21387230127446E+01 1.21072672787781E+01 4.09006365373746E+00 4.53923713002455E+00 -9.87379287710033E-03 -7.87800898665350E-02 3.58058841025916E+00 3.53475803389619E+00 3.66518883978132E+00 -9.50708632972031E-04 3.21979459234403E+00 1.21372376663472E+01 3.53560316552794E+00 -5.41857788155275E-03 8.11748428084454E+00 4.54768829630118E+00 3.53225496260176E+00 1.25112570431511E+01 3.25653957178569E-02 5.19863086401222E+00 3.98638003852121E+00 1.16026093323263E+01 -4.59501112776240E-02 -6.39002145854825E-02 1.26000209274371E+01 4.49235881880085E+00 4.42439494749336E+00 8.04379219833014E+00 5.20109893836338E+00 1.21066168102694E+01 1.26102961786749E+01 -3.85774738905594E-02 8.13413564825843E+00 1.15959449999647E+01 3.23162326714104E+00 1.17151443623402E+01 8.03879997694083E+00 3.55714910946929E+00 4.08935721045007E+00 3.50960968077077E+00 8.06786499281068E+00 -7.72581363866658E-03 4.52421737762186E+00 1.16372900289663E+01 4.35164952126038E+00 4.05484794882278E-02 1.32033325662324E+01 1.20622976506133E+01 4.54864287496647E+00 8.05894723206755E+00 7.99620942347634E+00 3.53296294001046E+00 1.12497862994193E+01 1.16895861802845E+01 1.95610424026712E-02 1.16336139749204E+01 4.08919462843463E+00 1.28715633581371E+01 8.23158942178587E+00 -9.25951663468733E-02 1.13314122505937E+01 1.12964356536447E+01 3.70487072357128E+00 8.07824740698069E+00 1.12971689247206E+01 1.20853939215350E+01 1.15970227506684E+01 8.04831363269436E+00 8.12986958791225E+00 1.25369135365506E+01 1.25320125413827E+01 1.23918851708046E+01 8.08106371526216E+00 1.32663832272305E+01 Reduced coordinates (xred) 1.36257475373857E-03 4.35358477504081E-03 1.40005131795364E-03 4.99882985113575E-01 -2.48869388160292E-03 -1.60892654267285E-03 5.89640756201977E-03 5.01714799227114E-01 9.19856965270470E-04 5.01070404869234E-01 4.96473987589400E-01 2.43885103287826E-03 5.52601427809760E-03 5.11151030227761E-03 5.02578250505802E-01 4.94690745011613E-01 3.80298479605494E-03 4.98187205420416E-01 -5.65486422373496E-03 4.99284953691848E-01 5.01658302199327E-01 4.99858799783903E-01 5.02857286769854E-01 4.97087617637214E-01 2.49333156004368E-01 2.53344070167427E-01 2.52530057712516E-01 7.52771002281748E-01 2.47776650938880E-01 2.52993029058547E-01 2.52726233595613E-01 7.50507021754911E-01 2.50658812436792E-01 7.53492007402725E-01 7.51216142946393E-01 2.48507214655526E-01 2.50074891794413E-01 2.52167625838336E-01 7.53670903319864E-01 7.52096515983972E-01 2.53167943535840E-01 7.52427270549780E-01 2.52740759239956E-01 7.50039455700695E-01 7.48678143338213E-01 7.54222244063117E-01 7.52465856215604E-01 7.50515950466280E-01 2.53538469075754E-01 2.81382230241474E-01 -6.12065371584994E-04 -4.88348961517013E-03 2.21956668840090E-01 2.19115695093968E-01 2.27200954797497E-01 -5.89333643061080E-05 1.99591463799183E-01 7.52373781254549E-01 2.19168083858111E-01 -3.35891579438193E-04 5.03193767028822E-01 2.81906108582029E-01 2.18960532505387E-01 7.75558823891447E-01 2.01869243956794E-03 3.22257309943623E-01 2.47111237791432E-01 7.19232769082692E-01 -2.84839597949620E-03 -3.96110279721715E-03 7.81061197750715E-01 2.78476296185985E-01 2.74263291855841E-01 4.98625677295882E-01 3.22410303110853E-01 7.50475628651306E-01 7.81698149076849E-01 -2.39137443792216E-03 5.04225966661773E-01 7.18819654577044E-01 2.00324710113452E-01 7.26208689665503E-01 4.98316215078301E-01 2.20503692812922E-01 2.53494677446884E-01 2.17556776824966E-01 5.00117922888049E-01 -4.78914542203378E-04 2.80451172597275E-01 7.21382586659383E-01 2.69753884286470E-01 2.51355486934790E-03 8.18459811128282E-01 7.47728333537777E-01 2.81965281845308E-01 4.99565120878640E-01 4.95676074328265E-01 2.19004419232719E-01 6.97361664085055E-01 7.24624366559714E-01 1.21256712955239E-03 7.21154712182613E-01 2.53484599169678E-01 7.97893809171296E-01 5.10267017031056E-01 -5.73987074698674E-03 7.02421565458154E-01 7.00253405352421E-01 2.29660790369238E-01 5.00761517124430E-01 7.00298860005884E-01 7.49160045527276E-01 7.18886463137156E-01 4.98905955952593E-01 5.03961518354675E-01 7.77149241207423E-01 7.76845434001223E-01 7.68159095102925E-01 5.00936096923323E-01 8.22368251049273E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.85569E-01 5.44110E-02 (free atoms) -2.00188131944342E-02 -3.03111143735109E-03 1.62102228695413E-02 9.63235315416626E-04 4.63446287330189E-03 -2.16496707393302E-02 -2.12049398051185E-02 -5.64326316601558E-03 1.57384741017062E-02 7.23408449946558E-04 8.98912836983691E-03 -2.25454181738799E-02 4.48774977413748E-03 2.85172957582153E-03 -2.35298022470496E-02 1.42697874422613E-02 -1.13798557169063E-02 1.41017190578736E-02 1.93069439319810E-03 -3.35936789113383E-03 -3.60311238948544E-02 1.06183668594007E-02 -1.83119069345385E-02 1.76277695673448E-02 -6.57748730957566E-03 -2.00790528909170E-02 -4.72825559120127E-03 -4.36807389729350E-02 -3.38427343805177E-02 -3.37930692114227E-02 1.65362180448028E-02 -6.12799306788403E-03 -7.06789616832504E-03 -4.30451843470516E-03 2.88101531885281E-03 2.43683045446254E-02 -1.20915088152315E-02 -2.56220201443272E-02 4.31874870631796E-03 1.33653989295146E-02 1.09940789711236E-02 -2.66656382150703E-02 -5.99104330279934E-03 2.12773726231366E-02 5.77169307744867E-03 3.02055745452901E-03 2.34065728614213E-02 1.01467273077988E-01 -7.76358563181810E-02 -8.87076684415461E-03 -5.05940971664913E-03 1.21935998168837E-01 -3.48201854272829E-02 -1.38706617777926E-03 6.09032660156488E-02 -1.82011078096024E-02 4.52562782113586E-03 -6.75338009779598E-02 8.62338432122763E-03 -2.80931419945217E-02 -6.68518405744101E-02 -6.35664612069195E-02 3.86758898476883E-02 -1.55307370865388E-01 -1.78767894873252E-02 -5.20573804785596E-02 9.00022636168947E-02 2.68264666760186E-02 8.43640430854674E-02 1.05118288072145E-01 -2.13352333408862E-02 3.00713894481244E-02 -1.12853515175103E-01 5.19780235257282E-02 -7.37947694749293E-02 -3.02353552929343E-02 -5.26437530292564E-02 -4.31866067486869E-02 -1.28044548561384E-01 6.70907700842722E-02 -7.75406220216688E-03 1.30208002323400E-01 1.00598125230345E-01 -2.77426124172045E-02 -7.67441905504833E-02 3.13073186114621E-02 -7.10201794301947E-04 -3.87694048873923E-03 -5.00250448883128E-03 -3.81780192443837E-02 3.15446785372978E-02 -4.13172970009469E-02 3.41486355774860E-02 1.93370372107280E-02 -2.04196671059469E-02 6.59270637428383E-02 1.70581385199997E-01 1.54342373156623E-02 7.41401693742960E-02 2.45898397483049E-02 -1.91616248780712E-02 -7.52315308652212E-03 -1.16323684596586E-01 6.00967252300420E-02 -1.63471736846953E-02 9.13676014689375E-02 -2.70556361052440E-02 -6.63057765741597E-03 -2.62372371750566E-02 -5.83605552048987E-02 3.22601034629652E-03 4.10171902819592E-02 -2.11902695786727E-02 -1.21989315342479E-01 -9.68048498761100E-03 1.85568602258710E-01 1.13242284213022E-01 3.26729080912771E-02 -8.53388567093327E-02 -4.14609541977722E-02 Reduced forces (fred) 3.22941999831400E-01 4.88976634020513E-02 -2.61502105062743E-01 -1.55388401923527E-02 -7.47628090592603E-02 3.49250871984484E-01 3.42076505757761E-01 9.10367000634502E-02 -2.53891889161182E-01 -1.16699711042624E-02 -1.45011947726422E-01 3.63701002721392E-01 -7.23960442972618E-02 -4.60038886046553E-02 3.79581013094833E-01 -2.30199145624382E-01 1.83578982795656E-01 -2.27487878995564E-01 -3.11458178038255E-02 5.41930720065752E-02 5.81251400558168E-01 -1.71294701399767E-01 2.95406315485800E-01 -2.84369862556496E-01 1.06107534197411E-01 3.23913782117513E-01 7.62758661817710E-02 7.04654419871150E-01 5.45948464299866E-01 5.45147269500068E-01 -2.66761034890990E-01 9.88563266500551E-02 1.14018773292424E-01 6.94401700097437E-02 -4.64763240247379E-02 -3.93107669556048E-01 1.95059317445227E-01 4.13332516006991E-01 -6.96697316889574E-02 -2.15609617659149E-01 -1.77355661135103E-01 4.30168084806826E-01 9.66470632644921E-02 -3.43244986570135E-01 -9.31085218060051E-02 -4.87274073391347E-02 -3.77593085846286E-01 -1.63686247366326E+00 1.25241583776741E+00 1.43102548431085E-01 8.16180198092539E-02 -1.96706241861683E+00 5.61716631608975E-01 2.23760480204225E-02 -9.82486940276042E-01 2.93618912274685E-01 -7.30070901234333E-02 1.08945023524680E+00 -1.39111792041011E-01 4.53196469198319E-01 1.07844890093247E+00 1.02544940626526E+00 -6.23916567448862E-01 2.50540691142318E+00 2.88387033313585E-01 8.39785775232879E-01 -1.45190979702402E+00 -4.32762557531257E-01 -1.36095444436526E+00 -1.69576037496119E+00 3.44178391348941E-01 -4.85109409422240E-01 1.82054448106763E+00 -8.38505594794658E-01 1.19045171159080E+00 4.87754494188888E-01 8.49245093441657E-01 6.96683115721904E-01 2.06560509747995E+00 -1.08230329394688E+00 1.25087952520634E-01 -2.10050577204354E+00 -1.62284144547637E+00 4.47541752227867E-01 1.23803155217542E+00 -5.05047326409707E-01 1.14569223214235E-02 6.25425145087456E-02 8.07000289226879E-02 6.15884956047784E-01 -5.08876399011799E-01 6.66527550435578E-01 -5.50883239570522E-01 -3.11943640564211E-01 3.29408545203836E-01 -1.06353047013015E+00 -2.75180617029852E+00 -2.48983964043292E-01 -1.19602367697955E+00 -3.96681458921805E-01 3.09113901910223E-01 1.21362943906920E-01 1.87652499508926E+00 -9.69475884539639E-01 2.63711385387945E-01 -1.47393532531592E+00 4.36459501653542E-01 1.06963983725002E-01 4.23257151214103E-01 9.41468119317923E-01 -5.20417580498446E-02 -6.61686251251086E-01 3.41839846760028E-01 1.96792252728130E+00 1.56164861067095E-01 -2.99357883693161E+00 -1.82681607416151E+00 -5.27076913942038E-01 1.37668006496506E+00 6.68845017609199E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 7.71890E-04 2.01298E-04 (free atoms) -1.33713834682863E-06 -6.60475851577492E-06 -3.04252768144995E-06 1.29494052574998E-05 1.22218812065950E-05 3.40537531761154E-07 2.87651307851644E-06 1.55611748291822E-06 -7.37307165395060E-06 4.22943225193743E-06 -2.71070842573608E-06 -1.41011889547665E-05 -3.72517074380915E-06 6.13721292287416E-07 1.49601280357503E-05 3.64704888563026E-06 -5.25465919597550E-06 4.24199760186330E-06 -8.10567666189525E-06 -5.10731334621659E-06 -1.85612719887578E-05 8.76603889602034E-06 -3.36286280023153E-06 3.25961719682312E-06 7.83768733936184E-06 -5.84976154854068E-06 1.55283768522147E-07 -7.70549817754585E-06 3.82375932042828E-07 -4.15523483520445E-06 -2.44042292854504E-06 1.87423034435416E-06 -5.46771315139644E-06 -2.67844567239514E-06 8.14120097734496E-06 8.93216445345644E-06 1.86872856478419E-06 -9.16065727044939E-06 -2.53400237539490E-06 -1.72952014837913E-06 -2.11720256270063E-06 -2.22726527476458E-08 2.30334786873700E-05 -9.30431049360605E-06 1.51025234225280E-05 1.63990654248123E-06 -3.03192106987258E-06 -4.72343179682432E-06 1.76904051310691E-04 9.08900076784561E-05 -2.36080644461172E-04 -7.36404104783796E-05 -8.97672788186924E-05 -1.28419069413745E-04 4.28842929459993E-04 -2.61885045781105E-04 2.09261262729371E-04 -1.97327962432249E-04 -1.41930324268544E-04 2.76463941096389E-04 -3.26323990778962E-04 -7.15548369468396E-05 1.85445613821270E-04 3.39966701007245E-05 2.87585261493344E-04 -9.82787971274920E-05 -1.56453257813523E-04 -2.05649508229397E-04 2.82916333073656E-04 -2.95752301405834E-04 -1.55133489153457E-04 2.41025563252256E-04 2.68041840116691E-04 2.76229801466642E-04 -1.10711208005559E-04 3.30597554329988E-05 9.66432970597015E-05 -5.51523651225685E-04 3.45698515083108E-04 7.96011652490609E-05 -2.34089790729886E-04 3.12546693610747E-04 -1.80672407149213E-04 -1.12572013363255E-04 2.81430808479658E-04 7.21530925090824E-05 2.17006579870176E-04 -4.55695641151691E-04 -2.23122343644925E-04 -2.07206998434245E-04 -4.21126965389055E-04 -6.78310976718142E-05 -3.38545748973372E-04 3.86722394888918E-04 -1.72333858276365E-05 -6.62259686401097E-05 -4.53864722998592E-06 1.74340084984823E-04 6.73650505553031E-05 1.35023416687332E-04 4.25056338266154E-04 -7.67832092815008E-05 -1.09708706422817E-04 3.43551805998576E-04 7.71890314650214E-04 -3.77842699231559E-06 1.76954451450394E-04 -2.83778791032653E-04 -4.63914996651141E-04 -1.27120516804263E-04 2.26259187858115E-04 4.70419443265228E-04 -1.15414806576227E-04 2.28342784420834E-04 -3.09651103245546E-04 1.42150295167784E-04 -1.95824997173727E-04 -4.79394989357319E-04 -1.84570094653261E-04 1.29118367670779E-05 Kinetic energy of ions (ekin) [Ha]= 7.13094554323118E-02 Total energy (etotal) [Ha]= -1.23381394720717E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.88537E-01 Relative =-1.52820E-04 --- Iteration: (42/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1228.0339893058 -1.228E+03 5.504E-01 1.035E+04 ETOT 2 -1227.4725869190 5.614E-01 7.146E+00 5.712E+03 ETOT 3 -1234.6530979434 -7.181E+00 9.298E-02 4.044E+02 ETOT 4 -1233.2237094369 1.429E+00 1.445E-01 8.771E+01 ETOT 5 -1231.3878647234 1.836E+00 4.035E-01 5.687E+01 ETOT 6 -1232.7540100501 -1.366E+00 2.410E-01 5.613E+01 ETOT 7 -1231.1650315336 1.589E+00 7.375E-01 7.516E+01 ETOT 8 -1232.9742672799 -1.809E+00 2.790E-01 1.203E+02 ETOT 9 -1230.5897669646 2.385E+00 6.446E-01 6.625E+01 ETOT 10 -1231.3579990053 -7.682E-01 7.649E-01 1.661E+02 ETOT 11 -1231.1089347174 2.491E-01 4.643E-01 1.039E+02 ETOT 12 -1230.9398540853 1.691E-01 5.824E-01 7.089E+01 ETOT 13 -1230.6653104620 2.745E-01 1.123E+00 4.790E+01 ETOT 14 -1231.7498679283 -1.085E+00 4.388E-01 2.437E+01 ETOT 15 -1232.0477268123 -2.979E-01 1.379E-01 1.034E+02 ETOT 16 -1232.1644810214 -1.168E-01 2.776E-01 4.170E+01 ETOT 17 -1232.5278392491 -3.634E-01 1.887E-01 6.918E+01 ETOT 18 -1231.5002454342 1.028E+00 6.640E-01 8.464E+01 ETOT 19 -1232.5212547701 -1.021E+00 2.854E-01 4.947E+01 ETOT 20 -1231.4499293156 1.071E+00 1.344E+00 2.350E+01 ETOT 21 -1232.0872991061 -6.374E-01 2.041E-01 8.386E+01 ETOT 22 -1230.4124543141 1.675E+00 1.345E+00 8.039E+01 ETOT 23 -1231.9335965981 -1.521E+00 2.432E-01 4.949E+01 ETOT 24 -1231.2842659210 6.493E-01 2.132E-01 3.393E+01 ETOT 25 -1231.8002144275 -5.159E-01 1.504E-01 6.250E+01 ETOT 26 -1230.6148032696 1.185E+00 4.405E-01 9.924E+01 ETOT 27 -1231.0097693756 -3.950E-01 3.508E+00 2.664E+02 ETOT 28 -1230.3336543164 6.761E-01 6.815E-01 1.527E+02 ETOT 29 -1233.2712263160 -2.938E+00 1.123E-01 2.160E+01 ETOT 30 -1230.4883616148 2.783E+00 1.307E+00 1.203E+02 ETOT 31 -1230.3552428917 1.331E-01 1.129E+00 7.705E+01 ETOT 32 -1231.8654134493 -1.510E+00 7.661E-01 1.302E+02 ETOT 33 -1232.2107899747 -3.454E-01 2.666E-01 5.037E+01 ETOT 34 -1229.3260133799 2.885E+00 1.921E+00 9.028E+01 ETOT 35 -1232.3060313284 -2.980E+00 3.047E-01 4.787E+01 ETOT 36 -1232.5366815920 -2.307E-01 1.578E-01 7.603E+01 ETOT 37 -1230.7034698621 1.833E+00 5.879E-01 8.456E+01 ETOT 38 -1232.3375286192 -1.634E+00 4.950E-01 1.065E+02 ETOT 39 -1231.0061672858 1.331E+00 3.034E-01 1.152E+02 ETOT 40 -1232.0592174788 -1.053E+00 4.399E-01 4.759E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.51562892E-02 sigma(3 2)= -5.41724157E-05 sigma(2 2)= 1.53741431E-02 sigma(3 1)= -6.34489781E-05 sigma(3 3)= 1.52847366E-02 sigma(2 1)= -2.19122974E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 4.759E+01 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.28840072 2 2.00000 5.20218623 3 2.00000 5.23756729 4 2.00000 5.25787720 5 2.00000 5.25661311 6 2.00000 5.26877777 7 2.00000 5.27146417 8 2.00000 5.24415631 9 2.00000 10.69480702 10 2.00000 10.78349609 11 2.00000 10.71824353 12 2.00000 10.75674316 13 2.00000 10.71913095 14 2.00000 10.76492061 15 2.00000 10.85254590 16 2.00000 10.75187345 17 2.00000 5.89246239 18 2.00000 5.96436872 19 2.00000 5.98291104 20 2.00000 5.95941773 21 2.00000 5.94828364 22 2.00000 5.94859945 23 2.00000 5.98553180 24 2.00000 5.89394959 25 2.00000 5.90572553 26 2.00000 5.97057792 27 2.00000 5.89983500 28 2.00000 5.95152718 29 2.00000 5.87049341 30 2.00000 5.97886234 31 2.00000 5.78953725 32 2.00000 5.98499098 33 2.00000 5.90103902 34 2.00000 5.86805143 35 2.00000 5.93533634 36 2.00000 5.82028114 37 2.00000 5.95129115 38 2.00000 5.95709519 39 2.00000 5.94933325 40 2.00000 5.96831567 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.15950267404614E-02 6.94616215380797E-02 2.21115853134247E-02 8.06522466240398E+00 -3.92448076276242E-02 -2.56912807169381E-02 9.52655041400829E-02 8.09365268476950E+00 1.42338760970288E-02 8.08360132020374E+00 8.00884720526790E+00 3.77584415310285E-02 8.87074361970355E-02 8.23267655447848E-02 8.10900616326573E+00 7.98069813468113E+00 6.03742736276925E-02 8.03706593636617E+00 -9.21757931239223E-02 8.05369072714865E+00 8.09109333914735E+00 8.06477465980169E+00 8.11197729094061E+00 8.01922215337420E+00 4.02301677181630E+00 4.08620425441773E+00 4.07391535885029E+00 1.21430666315501E+01 3.99680472491006E+00 4.08108805205098E+00 4.07592797974653E+00 1.21076851721866E+01 4.04459162788245E+00 1.21544382982194E+01 1.21191711426879E+01 4.00977300756686E+00 4.03446055466660E+00 4.06700839412185E+00 1.21581088253220E+01 1.21327946376405E+01 4.08365487532425E+00 1.21381823520664E+01 4.07773576129106E+00 1.20986787587522E+01 1.20802806789784E+01 1.21668904329165E+01 1.21381749901155E+01 1.21069941112648E+01 4.09450789352043E+00 4.54465213889113E+00 -2.86380094467181E-02 -6.60047139688212E-02 3.56779167310521E+00 3.52351822830172E+00 3.71507852851441E+00 -2.72699481395117E-02 3.24171204015548E+00 1.21122888382964E+01 3.52215872851314E+00 2.18341945812420E-02 8.07547982272350E+00 4.53313351317540E+00 3.55448889281285E+00 1.24925820519077E+01 5.76318186214809E-02 5.18356062643950E+00 3.97720793609842E+00 1.15812203737708E+01 -9.75339446429517E-03 -7.24127548836943E-02 1.25827288199872E+01 4.52298316241657E+00 4.43414474254257E+00 8.07317506803114E+00 5.18375389386184E+00 1.21070601662035E+01 1.26205391624579E+01 -9.65523812218477E-02 8.15166479436118E+00 1.16093528845651E+01 3.21248978726073E+00 1.17561335858973E+01 8.02297685721382E+00 3.54505309984850E+00 4.10572364017876E+00 3.52138734196288E+00 8.08981147700719E+00 -5.25183727553502E-02 4.49774365270425E+00 1.16138903577286E+01 4.31065079697974E+00 1.90832875584821E-02 1.31715894065963E+01 1.21094945405160E+01 4.54083213130907E+00 8.05778700465210E+00 8.01390427865479E+00 3.55485085571174E+00 1.12631030865697E+01 1.17221002542187E+01 5.85560411878666E-02 1.16212677808777E+01 4.08245742798823E+00 1.29639304242016E+01 8.24046972207959E+00 -6.24916805590860E-02 1.13413926485807E+01 1.12717705143008E+01 3.65694848335728E+00 8.06832778366975E+00 1.13153839013918E+01 1.21363625290399E+01 1.15787432927696E+01 8.07167200319336E+00 8.08420021356553E+00 1.25568068720104E+01 1.25214417836918E+01 1.23517769295640E+01 8.06042815915235E+00 1.32599133269094E+01 Reduced coordinates (xred) 1.33865154260457E-03 4.30584819094225E-03 1.37067243050870E-03 4.99954251760692E-01 -2.43274170953012E-03 -1.59257374285990E-03 5.90540199865475E-03 5.01716473055909E-01 8.82342051414514E-04 5.01093400214048E-01 4.96459476279728E-01 2.34060353845970E-03 5.49887470540452E-03 5.10334407170156E-03 5.02668218007204E-01 4.94714546893127E-01 3.74253366280451E-03 4.98208723843486E-01 -5.71387427017853E-03 4.99239276020796E-01 5.01557822084723E-01 4.99926356602934E-01 5.02852394887050E-01 4.97102607703173E-01 2.49382307891548E-01 2.53299229230627E-01 2.52537454345791E-01 7.52735112284811E-01 2.47757452435355E-01 2.52982081570991E-01 2.52662214463007E-01 7.50541855211051E-01 2.50719709076623E-01 7.53440029176637E-01 7.51253857669513E-01 2.48561341765621E-01 2.50091695184738E-01 2.52109299331232E-01 7.53667561044374E-01 7.52098362876811E-01 2.53141196073401E-01 7.52432341265169E-01 2.52774276818027E-01 7.49983557720508E-01 7.48843081342956E-01 7.54211923072458E-01 7.52431884906069E-01 7.50499017117808E-01 2.53813962526754E-01 2.81717900581669E-01 -1.77523815940199E-03 -4.09155835903581E-03 2.21163413423585E-01 2.18418952122614E-01 2.30293560775034E-01 -1.69043356984166E-03 2.00950101863186E-01 7.50827231321650E-01 2.18334678252013E-01 1.35347728942351E-03 5.00589957673280E-01 2.81003873863000E-01 2.20338788959197E-01 7.74401182081755E-01 3.57253194580224E-03 3.21323122780227E-01 2.46542669425912E-01 7.17906891476277E-01 -6.04602008702151E-04 -4.48878564469119E-03 7.79989279359926E-01 2.80374664977798E-01 2.74867670740830E-01 5.00447088508942E-01 3.21335103211469E-01 7.50503111789541E-01 7.82333100179559E-01 -5.98517406892590E-03 5.05312578813404E-01 7.19650794339873E-01 1.99138647106215E-01 7.28749565766480E-01 4.97335357592643E-01 2.19753874712078E-01 2.54509214111578E-01 2.18286860862952E-01 5.01478360885070E-01 -3.25555515855456E-03 2.78810096013978E-01 7.19932067223807E-01 2.67212419246268E-01 1.18295164137323E-03 8.16492088183332E-01 7.50654015929086E-01 2.81481102586281E-01 4.99493199679462E-01 4.96772958600069E-01 2.20361226634259E-01 6.98187156818902E-01 7.26639877619342E-01 3.62982346847877E-03 7.20389385429412E-01 2.53066967652996E-01 8.03619540237023E-01 5.10817496909124E-01 -3.87378934908358E-03 7.03040239161210E-01 6.98724440965019E-01 2.26690144323807E-01 5.00146610775536E-01 7.01427986027001E-01 7.52319532472152E-01 7.17753339996890E-01 5.00353915201591E-01 5.01130524943378E-01 7.78382406811745E-01 7.76190164560743E-01 7.65672830109915E-01 4.99656921891456E-01 8.21967189168246E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.12569E-01 9.16351E-02 (free atoms) -2.49171999630506E-02 -1.06849223709084E-02 2.45742663727796E-02 4.52716188162023E-02 6.50892354298225E-03 -8.79502125393396E-03 3.53974229302407E-04 -1.32581718415898E-03 3.25959662478140E-02 -8.93038627489041E-03 -4.98725545323328E-03 -1.82176470973831E-02 2.54593269704622E-02 -7.72328777222948E-03 9.92584230540317E-03 9.34824127005537E-03 -4.97458889593928E-02 -3.64178966612332E-03 -9.52957523772095E-03 -1.56751439422210E-02 -1.21658085243440E-02 2.74267461952333E-02 -1.44686210408044E-02 2.15680369685023E-02 4.60752336488356E-02 -3.76224008545367E-03 2.07971052996896E-02 -5.90894364150110E-02 6.61854971622274E-03 4.21267664465053E-03 5.46898084393950E-02 7.91803231192266E-02 1.20503373450997E-01 -3.20130123979243E-03 -3.84713586781076E-02 2.18286850899041E-02 1.48377615634978E-02 3.64729487818000E-02 -8.91949066459955E-03 -7.17532963978016E-02 -1.06757327933170E-02 3.00373485237921E-02 -8.05656121676002E-02 -1.53469913259934E-02 -3.10417800677794E-03 7.39673241517338E-03 -7.27223743348578E-03 -4.27855890709663E-02 -3.21633155880754E-02 -3.67220244497545E-02 -8.34416575142399E-03 8.74453889901989E-02 -4.96652479201326E-02 5.78105247702023E-02 2.48056352496524E-02 -2.60019654929921E-02 3.62904928080703E-02 -1.63512830300819E-01 -2.93515561120401E-03 -2.44240282142053E-02 9.69253106138955E-03 -3.41387889350821E-02 -3.34752899213435E-02 -1.31705675462650E-01 -1.86207321033374E-01 -1.49770258709071E-02 1.61693731115019E-01 4.05588224374058E-04 9.56469606257578E-02 1.78721358386930E-01 2.54971311508516E-02 3.11454870405226E-02 -9.36543608093621E-02 4.70950703799177E-02 -1.04066290611313E-02 -4.99870109725525E-02 -3.05414260395971E-02 1.22201479627160E-01 -1.19146232234276E-01 2.41734987516585E-02 7.95009731546232E-02 -1.46499721211603E-02 9.52498861509320E-02 1.56407480030568E-02 -7.48591531206855E-02 -1.40815279545556E-02 -5.63542471033785E-02 1.06735839499424E-01 1.94257363076238E-03 1.37014723274335E-02 1.64236179545544E-01 1.55053486331862E-02 6.63963720930049E-02 -2.00744449475453E-02 -3.56358265531877E-02 7.67420652321563E-03 1.67208888116137E-01 -5.63130802700409E-02 8.48734566008581E-02 -1.93644911149384E-01 6.31972301306185E-02 2.24829806685355E-02 -1.68901141185201E-01 2.52735663266856E-01 -6.12568633287284E-01 6.69443170670561E-02 -7.13713073758851E-02 5.69413984445803E-02 1.11281987609250E-01 -4.50040772359740E-02 -2.17030160124181E-03 -9.53400226215106E-02 4.70705345507879E-02 -2.12700010755452E-01 7.76356830610845E-02 1.17669447576510E-01 1.03056946868549E-01 2.83648949592459E-02 -5.05654716956010E-02 -6.35694460860616E-03 Reduced forces (fred) 4.01962409465096E-01 1.72368369942319E-01 -3.96430230390551E-01 -7.30318374726329E-01 -1.05001468633754E-01 1.41880626224874E-01 -5.71028583909660E-03 2.13879838282410E-02 -5.25835693867833E-01 1.44064324636479E-01 8.04540326189267E-02 2.93885722830327E-01 -4.10707961873008E-01 1.24591501714529E-01 -1.60122946999137E-01 -1.50805130221079E-01 8.02496966623555E-01 5.87490789948614E-02 1.53730396248915E-01 2.52870251756649E-01 1.96257914805352E-01 -4.42446221917863E-01 2.33406714390997E-01 -3.47933962088333E-01 -7.43282229207818E-01 6.06921761665702E-02 -3.35497349965446E-01 9.53226376580577E-01 -1.06769949875688E-01 -6.79585851095666E-02 -8.82251906557818E-01 -1.27733106089070E+00 -1.94395142362957E+00 5.16431525885232E-02 6.20617085891653E-01 -3.52138718122581E-01 -2.39361661742749E-01 -5.88378886647361E-01 1.43888557464742E-01 1.15751882032866E+00 1.72220124362717E-01 -4.84560263772436E-01 1.29967844039224E+00 2.47576518251811E-01 5.00763678448347E-02 -1.19323535075394E-01 1.17315191325708E-01 6.90213928485226E-01 5.18856205726988E-01 5.92396956726606E-01 1.34607458919629E-01 -1.41066248644455E+00 8.01196071398936E-01 -9.32595069411128E-01 -4.00162655838071E-01 4.19461766004617E-01 -5.85435520501467E-01 2.63777677040915E+00 4.73497111787884E-02 3.94006599633336E-01 -1.56359187429920E-01 5.50724394270420E-01 5.40020877718176E-01 2.12466612330840E+00 3.00388260051720E+00 2.41608263152289E-01 -2.60843119815928E+00 -6.54291895404890E-03 -1.54296962773324E+00 -2.88311961001296E+00 -4.11317816088558E-01 -5.02436671589791E-01 1.51082515626430E+00 -7.59734159211778E-01 1.67878963046604E-01 8.06386728937478E-01 4.92692004622556E-01 -1.97134514568142E+00 1.92205812284673E+00 -3.89965077048268E-01 -1.28250376332172E+00 2.36332256479477E-01 -1.53656405195126E+00 -2.52315379034082E-01 1.20762226909638E+00 2.27162157624323E-01 9.09102506816827E-01 -1.72185459381832E+00 -3.13374527772988E-02 -2.21031128622858E-01 -2.64944578641920E+00 -2.50131126508359E-01 -1.07110131739609E+00 3.23839447119075E-01 5.74874493355627E-01 -1.23799726669884E-01 -2.69740129913512E+00 9.08438406534974E-01 -1.36917226516231E+00 3.12386524897203E+00 -1.01949299810947E+00 -3.62693765546813E-01 2.72470059930023E+00 -4.07711285036647E+00 9.88191145730773E+00 -1.07994072480746E+00 1.15135660194672E+00 -9.18574388415887E-01 -1.79519271570684E+00 7.26002413928963E-01 3.50111433947134E-02 1.53801812676497E+00 -7.59338349048122E-01 3.43126069314757E+00 -1.25241304279686E+00 -1.89823474300561E+00 -1.66250697256622E+00 -4.57580367735948E-01 8.15718414133338E-01 1.02549755811272E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.00932E-04 1.99845E-04 (free atoms) -6.12984473346675E-06 -6.47973570949376E-06 -1.17142937850259E-06 9.11869022559397E-06 7.76345706108393E-06 -1.31539023472325E-06 -2.17211369394232E-06 -6.68654855530674E-07 -2.26881876936305E-06 3.00658356313426E-06 -4.25555109641307E-07 -1.58769202740679E-05 -2.71614591152823E-06 -5.83346184377387E-07 7.65575646720530E-06 5.21879753315466E-06 -9.38065847989933E-06 4.90524659223242E-06 -7.12533450371643E-06 -6.27177718390528E-06 -1.82591470496199E-05 1.01562282605400E-05 -3.46887312802186E-06 4.63308842929064E-06 5.51208844170869E-06 -7.69893190131680E-06 4.46709649371747E-07 -8.98906644848430E-06 -5.88120144320816E-06 -4.83776093421378E-06 -6.36339550022857E-06 3.75619836636044E-06 6.93990278719591E-06 -6.98197775089499E-06 5.04122428513721E-06 9.30673304183904E-06 8.76587912085096E-07 -9.96357702199082E-06 2.15847163807126E-08 1.60090435436764E-06 -2.24037277554329E-06 -2.09216180542945E-06 3.60462296384145E-06 -4.85593702949177E-06 2.13477096755051E-05 -9.89578498912935E-07 -1.87855027260813E-06 8.25822547039274E-06 -6.91598544702960E-05 3.03789978459797E-05 -1.53146764654841E-04 2.62737351804606E-04 -1.46396043853248E-04 -8.95371930393741E-05 4.70642832527380E-04 -2.29659375663506E-04 1.77031363767385E-04 -2.84945869561912E-04 -9.33477134905184E-05 1.75028364645562E-04 -4.17085427604959E-04 -1.98555651054588E-04 2.25172525093230E-04 -3.53391061435727E-04 1.71635833271605E-04 -1.87184583617862E-04 4.88163498077434E-05 -1.30978574534545E-04 3.95199691994370E-04 7.41776612283194E-05 -1.63429934775873E-04 2.79118867159026E-04 -7.48708178014344E-05 2.98731829179648E-04 -2.34001836668942E-04 -3.69778711458280E-05 9.50059030808898E-06 -5.10021814667899E-04 -3.45001691834500E-05 1.94322033649427E-04 -1.59631206852345E-04 4.93897537428090E-04 1.11023311451167E-05 -1.31464156221102E-04 2.50381000357908E-05 1.33748116041313E-04 1.70255523640819E-04 -3.54613411025855E-04 -2.13212822156753E-04 -2.33600666391141E-04 -2.77644991640381E-04 -2.22708164586155E-04 -2.01959476731604E-04 3.94045887154470E-04 -8.82409918148955E-05 7.91193176695145E-05 3.66172320466129E-04 1.91390064343720E-04 2.03039185771414E-04 2.86529745829052E-04 2.78574845111104E-04 -1.06374521080922E-04 -2.08127459482104E-04 8.00931776055115E-04 4.74129824755655E-05 3.57032669065708E-04 4.16734789254158E-05 -2.01281349888004E-04 -4.08932640792109E-04 -1.55434262055375E-04 1.46410150985727E-04 4.52464049339813E-04 -1.70938419137204E-04 1.90720451406415E-05 -3.69215090438706E-04 4.03366523887750E-04 6.89863940330287E-05 -2.69189415622668E-04 -2.75110204610890E-04 -1.05921461565367E-04 Kinetic energy of ions (ekin) [Ha]= 7.02331771935159E-02 Total energy (etotal) [Ha]= -1.23205921747876E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.75473E+00 Relative = 1.42321E-03 --- Iteration: (43/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1224.7813904030 -1.225E+03 7.355E-01 9.092E+03 ETOT 2 -1222.0045801932 2.777E+00 1.829E+01 5.290E+03 ETOT 3 -1230.7203916988 -8.716E+00 4.375E-01 3.523E+02 ETOT 4 -1226.1785553007 4.542E+00 3.420E+00 2.019E+02 ETOT 5 -1226.9221434548 -7.436E-01 2.828E+00 1.513E+02 ETOT 6 -1227.5986717962 -6.765E-01 1.573E+00 1.010E+02 ETOT 7 -1226.9326685290 6.660E-01 7.495E+00 2.218E+02 ETOT 8 -1225.5569065721 1.376E+00 1.417E+01 2.142E+02 ETOT 9 -1227.5244886368 -1.968E+00 1.451E+00 1.182E+02 ETOT 10 -1227.3590285943 1.655E-01 3.793E+00 8.741E+01 ETOT 11 -1227.5162493608 -1.572E-01 1.447E+00 2.634E+02 ETOT 12 -1226.0218591934 1.494E+00 1.264E+00 1.733E+02 ETOT 13 -1228.3121067648 -2.290E+00 7.395E-01 1.751E+02 ETOT 14 -1225.9791892215 2.333E+00 4.010E+00 1.825E+02 ETOT 15 -1228.0130372770 -2.034E+00 4.119E+00 8.690E+01 ETOT 16 -1225.9828853951 2.030E+00 2.557E+00 1.266E+02 ETOT 17 -1225.4564339414 5.265E-01 1.502E+01 1.806E+02 ETOT 18 -1227.4932529175 -2.037E+00 2.679E+00 1.256E+02 ETOT 19 -1226.4166604993 1.077E+00 2.724E+00 8.399E+01 ETOT 20 -1228.3483132343 -1.932E+00 9.109E-01 2.621E+02 ETOT 21 -1227.4908804177 8.574E-01 6.875E-01 1.059E+02 ETOT 22 -1228.9840728277 -1.493E+00 1.054E+00 1.887E+02 ETOT 23 -1226.5477760172 2.436E+00 2.905E+00 1.749E+02 ETOT 24 -1226.6779535943 -1.302E-01 2.964E+00 1.640E+02 ETOT 25 -1227.1841540306 -5.062E-01 4.243E+00 8.495E+01 ETOT 26 -1227.3677577865 -1.836E-01 1.310E+00 1.098E+02 ETOT 27 -1228.6126880896 -1.245E+00 8.271E-01 8.930E+01 ETOT 28 -1226.5793362079 2.033E+00 7.895E+00 9.601E+01 ETOT 29 -1224.7028325870 1.877E+00 8.457E+00 2.080E+02 ETOT 30 -1228.3703867501 -3.668E+00 2.182E+00 2.002E+02 ETOT 31 -1225.7812615393 2.589E+00 1.138E+01 1.623E+02 ETOT 32 -1227.5934396296 -1.812E+00 2.058E+00 1.208E+02 ETOT 33 -1226.4469515372 1.146E+00 3.148E+00 1.143E+02 ETOT 34 -1228.4927329084 -2.046E+00 1.418E+00 2.168E+02 ETOT 35 -1226.5085751650 1.984E+00 2.069E+00 2.101E+02 ETOT 36 -1226.9942369056 -4.857E-01 2.160E+00 1.303E+02 ETOT 37 -1223.6337555226 3.360E+00 1.046E+02 2.257E+02 ETOT 38 -1228.4158330521 -4.782E+00 8.138E-01 1.268E+02 ETOT 39 -1225.1559514349 3.260E+00 6.000E+00 2.377E+02 ETOT 40 -1228.4817225273 -3.326E+00 1.687E+00 1.784E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43219019E-02 sigma(3 2)= -7.81901515E-05 sigma(2 2)= 1.46192058E-02 sigma(3 1)= -1.77487554E-04 sigma(3 3)= 1.50417953E-02 sigma(2 1)= 2.60036616E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 1.784E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.25051662 2 2.00000 5.26335862 3 2.00000 5.22114659 4 2.00000 5.25370268 5 2.00000 5.28160750 6 2.00000 5.24337519 7 2.00000 5.25868961 8 2.00000 5.20307535 9 2.00000 10.68624859 10 2.00000 10.74906393 11 2.00000 10.80541754 12 2.00000 10.81217196 13 2.00000 10.73377061 14 2.00000 10.73656898 15 2.00000 10.84386807 16 2.00000 10.71709276 17 2.00000 6.00176666 18 2.00000 5.95971828 19 2.00000 5.82741695 20 2.00000 5.92583735 21 2.00000 5.93425507 22 2.00000 5.85841285 23 2.00000 5.90738399 24 2.00000 6.02112809 25 2.00000 5.82185054 26 2.00000 5.95513836 27 2.00000 5.91562894 28 2.00000 5.84657001 29 2.00000 5.96551686 30 2.00000 5.98829409 31 2.00000 5.92940663 32 2.00000 5.73428280 33 2.00000 5.87093717 34 2.00000 5.87779626 35 2.00000 6.14562705 36 2.00000 5.85983376 37 2.00000 5.87961395 38 2.00000 6.02539706 39 2.00000 5.98004903 40 2.00000 5.97314544 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 2.07549852496549E-02 6.89357574068058E-02 2.23512374565338E-02 8.06589873221863E+00 -3.85947324778502E-02 -2.62181609095516E-02 9.46859838210311E-02 8.09349195171725E+00 1.43853001325859E-02 8.08383167773069E+00 8.00899618961017E+00 3.61679787209357E-02 8.86020205751515E-02 8.23418333298645E-02 8.10908596554360E+00 7.98135792401225E+00 5.94733350999767E-02 8.03769985209024E+00 -9.26489143611769E-02 8.05317324049095E+00 8.08906244744430E+00 8.06571608389304E+00 8.11136243180317E+00 8.01990695243516E+00 4.02332627493038E+00 4.08538783868205E+00 4.07388537884442E+00 1.21418477930115E+01 3.99593819344690E+00 4.08029710391604E+00 4.07568805251397E+00 1.21078744811462E+01 4.04499722839273E+00 1.21538804115317E+01 1.21195709764473E+01 4.01076117967635E+00 4.03436480121085E+00 4.06595659757533E+00 1.21581670596040E+01 1.21330850245740E+01 4.08363828883621E+00 1.21376821193033E+01 4.07791598281683E+00 1.20986093133893E+01 1.20818894533354E+01 1.21668590146675E+01 1.21383473026901E+01 1.21089189238721E+01 4.07623168284340E+00 4.54531292959374E+00 -4.05031458080686E-02 -2.62326195056139E-02 3.55130920148852E+00 3.51685059528831E+00 3.75931740628679E+00 -4.68825837656733E-02 3.25520086509751E+00 1.20802484924349E+01 3.51693362282984E+00 2.95870950475597E-02 8.03406719532355E+00 4.50797716609027E+00 3.57728946762041E+00 1.24405788308640E+01 6.68925623721779E-02 5.16119394728865E+00 3.99614330848276E+00 1.15764136174194E+01 3.30898271212500E-02 -4.90646823398187E-02 1.25673349404819E+01 4.54818259223265E+00 4.40942078393308E+00 8.10353856416607E+00 5.15429857102959E+00 1.20992212360402E+01 1.26121962967366E+01 -1.40581836824139E-01 8.12723561442175E+00 1.16348094066946E+01 3.19969702577057E+00 1.18139238698258E+01 8.04102044316985E+00 3.53085627822507E+00 4.09436483045722E+00 3.53635930397903E+00 8.10191609753884E+00 -7.86484958438375E-02 4.48157481319050E+00 1.15905698956881E+01 4.29612052293231E+00 -3.99315342900329E-03 1.31629406708861E+01 1.21411068280442E+01 4.53099467660349E+00 8.07477109560145E+00 8.06944388756957E+00 3.57124095287920E+00 1.12903941365736E+01 1.17468921294503E+01 7.52760114248921E-02 1.16123390707042E+01 4.04756913653821E+00 1.30317497133481E+01 8.24107201828099E+00 -2.11886325337318E-02 1.13397469463788E+01 1.12561793836671E+01 3.62308419541286E+00 8.04716055456962E+00 1.13264509549178E+01 1.21758867314030E+01 1.15628350668410E+01 8.05212804172249E+00 8.05602656982451E+00 1.26175868413281E+01 1.25458098201893E+01 1.23380472876801E+01 8.02604167433998E+00 1.32451989349174E+01 Reduced coordinates (xred) 1.28657831060375E-03 4.27325046189146E-03 1.38552819868704E-03 4.99996036594212E-01 -2.39244427843580E-03 -1.62523445641616E-03 5.86947818256538E-03 5.01706509393861E-01 8.91728657933786E-04 5.01107679819371E-01 4.96468711652391E-01 2.24201252860479E-03 5.49234010896500E-03 5.10427810683766E-03 5.02673164861110E-01 4.94755446495453E-01 3.68668549163004E-03 4.98248019569863E-01 -5.74320252624886E-03 4.99207197601957E-01 5.01431929380638E-01 4.99984714428894E-01 5.02814280457153E-01 4.97145057630666E-01 2.49401493643253E-01 2.53248620532749E-01 2.52535595918775E-01 7.52659557847690E-01 2.47703737119611E-01 2.52933051581184E-01 2.52647341642341E-01 7.50553590261614E-01 2.50744851798384E-01 7.53405446405149E-01 7.51278642916845E-01 2.48622597448915E-01 2.50085759535165E-01 2.52044099640284E-01 7.53671170922347E-01 7.52116363637872E-01 2.53140167895568E-01 7.52401332395946E-01 2.52785448548741E-01 7.49979252880171E-01 7.48942807465113E-01 7.54209975490357E-01 7.52442566369748E-01 7.50618334097455E-01 2.52681040678136E-01 2.81758862257892E-01 -2.51074468524369E-03 -1.62613072860678E-03 2.20141683452106E-01 2.18005633013257E-01 2.33035879304427E-01 -2.90619890558496E-03 2.01786259027222E-01 7.48841086135138E-01 2.18010779797648E-01 1.83407091376251E-03 4.98022835241873E-01 2.79444460057380E-01 2.21752171077461E-01 7.71177560601346E-01 4.14659508804918E-03 3.19936637368189E-01 2.47716451971158E-01 7.17608926028862E-01 2.05120135542066E-03 -3.04146475440760E-03 7.79035029995289E-01 2.81936749433699E-01 2.73335060212968E-01 5.02329287657310E-01 3.19509200709880E-01 7.50017185280557E-01 7.81815935269239E-01 -8.71451075233988E-03 5.03798241285439E-01 7.21228815660596E-01 1.98345638136659E-01 7.32331920799345E-01 4.98453859295116E-01 2.18873829626017E-01 2.53805094207555E-01 2.19214956034568E-01 5.02228712766644E-01 -4.87533224895808E-03 2.77807807745603E-01 7.18486457877732E-01 2.66311703817581E-01 -2.47531112687979E-04 8.15955962734672E-01 7.52613626258513E-01 2.80871289777286E-01 5.00546024472056E-01 5.00215796807355E-01 2.21377230416998E-01 6.99878898469700E-01 7.28176698222610E-01 4.66627571366912E-03 7.19835904677068E-01 2.50904281506334E-01 8.07823582080799E-01 5.10854832576674E-01 -1.31345962048840E-03 7.02938223923269E-01 6.97757964223652E-01 2.24590935008587E-01 4.98834477929946E-01 7.02114020290940E-01 7.54769593548691E-01 7.16767206873031E-01 4.99142406899888E-01 4.99384072294442E-01 7.82150089096402E-01 7.77700711875161E-01 7.64821744973130E-01 4.97525342176735E-01 8.21055060474207E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.93517E-01 1.27502E-01 (free atoms) -1.04676146411146E-01 -1.58599778473316E-02 4.30537790947544E-05 1.77284647109975E-02 2.08125399915351E-02 3.92511332775560E-03 1.97389198864689E-02 2.11894242196071E-02 8.59483851365439E-05 -9.49683923622035E-03 7.38998788139236E-03 -3.65316151987426E-02 2.71369926182556E-02 3.81709677192341E-03 -4.61391599918698E-02 -1.98844705256766E-02 1.93818390460518E-02 -1.18017269437378E-02 -4.10972605821573E-02 2.24885049856352E-02 -6.60242164293487E-02 7.37200945867000E-02 1.10108704272867E-01 -6.90628544808617E-02 1.77436870732503E-02 -7.55007253273816E-02 2.77518609019827E-02 -1.64224742302748E-02 -5.38207384658358E-02 3.73342947872241E-05 5.78058310579663E-02 1.08156001003404E-01 2.36956331638066E-01 -4.47097429574665E-02 5.23447889841162E-02 3.13875838723162E-01 2.11658580754468E-02 -7.07839553217418E-03 -2.48871601670687E-02 -1.46056513518378E-02 -3.16040834561782E-03 3.81048153198708E-02 2.71879273670632E-02 1.07270100824172E-01 -1.06283199484184E-01 -1.94605575495914E-02 1.85492755554442E-02 -6.59840255424364E-02 -1.17148373728263E-02 -1.49752950330068E-02 8.74620626845667E-02 -3.36433423817728E-02 -5.24773596613391E-02 1.48398327715337E-02 -1.22126598204413E-01 2.62452129268841E-02 6.63334038368413E-02 9.01512586658243E-03 2.60872380758680E-02 1.24174203356539E-02 3.64163019576786E-02 9.56266949326126E-03 1.82908627328436E-02 1.09622012078277E-01 -4.28530543074623E-01 -5.41368565277521E-02 4.95603317720769E-02 4.48701119805172E-03 1.42869065861425E-01 -9.20697142245347E-02 5.76326747243905E-02 7.00852200438588E-02 -4.85182442307143E-02 4.76764132013270E-02 -1.05715060615193E-02 7.77418078337643E-02 -8.46510901567198E-02 3.44823641749101E-01 2.89988479172908E-02 -2.69576419891113E-02 3.44192522290812E-01 -5.65197258706832E-02 2.34588207831552E-01 1.38190342582133E-01 -9.26303243917047E-02 -1.00929831451069E-02 -1.05586035588994E-01 1.54013756716085E-01 4.03929877179172E-02 9.80722920176360E-03 4.32057584267612E-02 1.28814657813026E-01 8.39260349570406E-02 -4.03006842415030E-02 -5.44802909220502E-03 -1.47549347679384E-01 -9.48396202746602E-02 -1.00314448641949E-02 -2.92610112318279E-02 1.82250663709066E-02 -9.66546125213780E-02 -2.40877602366800E-02 -2.00089168542862E-02 -8.12007729004619E-02 -3.28027525317654E-01 -3.78816765970889E-03 -9.65632251484270E-03 5.76899331068540E-02 1.18153010140860E-01 -3.63549748889906E-02 -3.99147356908187E-02 -7.98879860608785E-02 -7.59138118771748E-02 -8.93516948077631E-01 -4.29842875813406E-02 -3.31794389710172E-02 6.56680342370081E-02 1.02205797736965E-01 5.45492296900871E-02 -1.80102181107812E-02 Reduced forces (fred) 1.68862777869662E+00 2.55851978514040E-01 -6.94540349925567E-04 -2.85994269095918E-01 -3.35746341261929E-01 -6.33196351511336E-02 -3.18426781884370E-01 -3.41826209490698E-01 -1.38651293204498E-03 1.53202301516805E-01 -1.19214732759991E-01 5.89325288905396E-01 -4.37771938847300E-01 -6.15771201370545E-02 7.44313484200853E-01 3.20774793929138E-01 -3.12666380426713E-01 1.90384577929646E-01 6.62977939355767E-01 -3.62782883417814E-01 1.06509773001544E+00 -1.18924706186918E+00 -1.77626539652262E+00 1.11411681219521E+00 -2.86239835107266E-01 1.21797206403449E+00 -4.47690948093809E-01 2.64926128167233E-01 8.68232134629847E-01 -6.02274056097986E-04 -9.32519350795774E-01 -1.74476453317008E+00 -3.82256185062883E+00 7.21254235323322E-01 -8.44422227786360E-01 -5.06342159605135E+00 -3.41446042212571E-01 1.14188148246147E-01 4.01477809719113E-01 2.35617277137791E-01 5.09834714727958E-02 -6.14704035803008E-01 -4.38593614412234E-01 -1.73047325762075E+00 1.71455263888695E+00 3.13936261448625E-01 -2.99235528356112E-01 1.06444937362846E+00 1.88982881858949E-01 2.41580341404506E-01 -1.41093146523722E+00 5.42731887462886E-01 8.46560848053482E-01 -2.39395074316147E-01 1.97013716416037E+00 -4.23385815447107E-01 -1.07008551818892E+00 -1.45431337402926E-01 -4.20837376945049E-01 -2.00316897759857E-01 -5.87465064309933E-01 -1.54264270308447E-01 -2.95066831995236E-01 -1.76841411437634E+00 6.91302272643369E+00 8.73331727603044E-01 -7.99503571931629E-01 -7.23841296429892E-02 -2.30475310375344E+00 1.48526175586889E+00 -9.29726005750524E-01 -1.13060953712682E+00 7.82692693517487E-01 -7.69112338203216E-01 1.70538746507010E-01 -1.25412503970637E+00 1.36558506628753E+00 -5.56266924387713E+00 -4.67807249523674E-01 4.34878667888411E-01 -5.55248807189592E+00 9.11771997936204E-01 -3.78435945418824E+00 -2.22927628912927E+00 1.49430547723006E+00 1.62819250546364E-01 1.70330604298057E+00 -2.48453842454894E+00 -6.51616662091443E-01 -1.58209489266976E-01 -6.96992069162718E-01 -2.07802844243044E+00 -1.35388852993953E+00 6.50127629301383E-01 8.78871985610763E-02 2.38025506060702E+00 1.52994567346603E+00 1.61826519593190E-01 4.72036448540457E-01 -2.94005409996879E-01 1.55922499288125E+00 3.88581949725944E-01 3.22782352811001E-01 1.30992480591313E+00 5.29171554761701E+00 6.11104378586813E-02 1.55775073860387E-01 -9.30649693701468E-01 -1.90603553819053E+00 5.86475740616588E-01 6.43901536096982E-01 1.28874702663073E+00 1.22463594541436E+00 1.44141486956712E+01 6.93419318019590E-01 5.35248232275989E-01 -1.05935182548146E+00 -1.64877629832301E+00 -8.79984100669708E-01 2.90539493905285E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 8.65481E-04 2.27251E-04 (free atoms) -1.04165480576782E-05 -5.75659341992447E-06 5.68812202544184E-06 1.22898652229851E-05 6.07430696604771E-06 -5.47057109952539E-06 -4.45753456530868E-06 -1.45779311683800E-06 6.24871636987371E-06 4.04806903978343E-07 3.84443752728678E-07 -1.52179277673987E-05 3.13881334496546E-06 -1.08386479448864E-06 2.16515633138182E-06 6.59154482524319E-06 -1.47523163734502E-05 4.36974857087731E-06 -5.16620715598070E-06 -6.46748344208996E-06 -1.77062079714819E-05 1.15962972520861E-05 -7.03805080948781E-06 8.68682047020233E-06 7.11903041868728E-06 -6.74174663592751E-06 1.89206836715535E-06 -1.55298941770359E-05 -6.07104357539854E-06 -5.72838023766803E-06 3.72117699763072E-06 9.56652894665798E-06 1.54740580636350E-05 -4.67131269824862E-06 -8.18456992265531E-07 9.92560828239900E-06 7.70846390842190E-07 -4.46246558981854E-06 -4.58137410262068E-07 -5.07218989461888E-06 -1.22024135262858E-06 -8.25303016036600E-07 -6.83066235230586E-06 -2.10925509244416E-06 1.22098910597663E-05 5.11317862770623E-07 5.98516648596092E-07 1.06152678948801E-05 -1.85248773777123E-04 -4.38764424693316E-05 -1.03530010780590E-04 4.26430639098180E-04 -1.94645459417783E-04 2.52545578575863E-05 3.77591832190547E-04 -1.87430138783815E-04 1.53480084838525E-04 -4.67771150141665E-04 -4.46049328996800E-05 2.77652823151688E-05 -3.09531352064115E-04 -2.41459917276793E-04 1.32855034528942E-04 -5.80756556007043E-04 -1.76465210649371E-04 -1.94157542673492E-04 3.63297422277602E-04 -3.68876380042835E-05 4.61293422932627E-04 4.20389012482796E-04 -8.58312475218059E-05 2.37799500506388E-04 -3.17542994024330E-04 2.99302672641779E-04 -2.43253909860179E-04 -1.27769780593384E-04 -1.05735031597047E-04 -1.79714776010645E-04 -3.49277855002909E-04 2.30494200374808E-04 6.51517406513529E-06 4.30442384505167E-04 2.67654448629454E-04 -8.96677648772416E-05 -1.88381179533710E-04 9.77850721151378E-05 1.90260288829154E-05 -6.09826745277149E-05 -1.23309704300217E-04 -1.63300222022183E-04 1.06102369683483E-04 -1.58992013049043E-04 2.12898087513963E-05 2.19359142983220E-04 -1.24173784611784E-04 1.42495742064174E-04 6.55688390071961E-04 5.24509781268255E-05 3.25810308524718E-04 -6.54567299719494E-05 2.14559249884327E-04 -3.95122253236866E-05 -4.97140525228882E-04 8.65480853696098E-04 -8.13055172056484E-04 4.10984020069849E-04 -1.08091426313482E-04 -4.53908446697198E-05 -1.15137933217100E-04 -2.24902154792256E-04 8.32792982864887E-05 1.80491987249522E-04 -6.10370459745598E-05 -4.36126912673705E-04 -1.15742179867056E-04 6.30361435858781E-04 3.27323442925350E-04 -6.90439170206871E-05 -3.35261527798365E-04 -1.23063661154499E-04 Kinetic energy of ions (ekin) [Ha]= 9.07674750951012E-02 Total energy (etotal) [Ha]= -1.22848172252726E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 3.57749E+00 Relative = 2.90789E-03 --- Iteration: (44/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1193.7004319868 -1.194E+03 5.245E+00 9.813E+04 ETOT 2 -1205.5143592340 -1.181E+01 2.063E+00 3.934E+04 ETOT 3 -1224.7615227614 -1.925E+01 1.698E+00 1.741E+03 ETOT 4 -1220.0255563827 4.736E+00 2.231E+00 5.952E+02 ETOT 5 -1222.2304643260 -2.205E+00 6.741E-01 3.948E+02 ETOT 6 -1220.4086110241 1.822E+00 1.585E+00 4.567E+02 ETOT 7 -1221.7117156101 -1.303E+00 1.136E+00 2.411E+02 ETOT 8 -1220.5589541828 1.153E+00 1.382E+00 1.935E+02 ETOT 9 -1222.6934161026 -2.134E+00 3.468E-01 7.718E+01 ETOT 10 -1219.0455682397 3.648E+00 2.431E+00 2.604E+02 ETOT 11 -1222.1265999478 -3.081E+00 6.786E-01 2.122E+02 ETOT 12 -1219.9976504686 2.129E+00 3.383E+00 2.595E+02 ETOT 13 -1223.6369106265 -3.639E+00 1.372E+00 3.038E+02 ETOT 14 -1216.8358584074 6.801E+00 7.010E+00 3.092E+02 ETOT 15 -1222.2898871217 -5.454E+00 7.467E-01 9.399E+01 ETOT 16 -1220.1019033527 2.188E+00 1.433E+00 3.585E+02 ETOT 17 -1220.7324281506 -6.305E-01 8.038E-01 1.212E+02 ETOT 18 -1220.3231885579 4.092E-01 1.553E+00 4.019E+02 ETOT 19 -1221.4466362364 -1.123E+00 6.896E-01 1.511E+02 ETOT 20 -1220.1422586329 1.304E+00 1.234E+00 5.197E+02 ETOT 21 -1222.3048396254 -2.163E+00 6.027E-01 1.179E+02 ETOT 22 -1219.7757582851 2.529E+00 1.038E+00 2.007E+02 ETOT 23 -1221.1069915564 -1.331E+00 2.002E+00 1.878E+02 ETOT 24 -1221.5363268428 -4.293E-01 7.448E-01 2.508E+02 ETOT 25 -1220.2152879209 1.321E+00 9.988E-01 2.343E+02 ETOT 26 -1220.0256238074 1.897E-01 1.033E+00 2.543E+02 ETOT 27 -1221.4057384930 -1.380E+00 5.932E-01 1.915E+02 ETOT 28 -1219.4794803771 1.926E+00 9.941E-01 3.023E+02 ETOT 29 -1220.0020494676 -5.226E-01 7.602E-01 1.789E+02 ETOT 30 -1219.4418897291 5.602E-01 7.482E-01 2.513E+02 ETOT 31 -1221.6927503735 -2.251E+00 4.921E-01 1.526E+02 ETOT 32 -1219.1264460631 2.566E+00 1.442E+00 2.990E+02 ETOT 33 -1219.4869170202 -3.605E-01 2.275E+00 2.342E+02 ETOT 34 -1220.6480671214 -1.161E+00 1.266E+00 3.692E+02 ETOT 35 -1221.3032417711 -6.552E-01 7.306E-01 1.646E+02 ETOT 36 -1219.3704947732 1.933E+00 1.058E+00 1.854E+02 ETOT 37 -1220.1004965433 -7.300E-01 6.876E-01 2.139E+02 ETOT 38 -1221.1942801909 -1.094E+00 8.569E-01 1.710E+02 ETOT 39 -1220.0176639040 1.177E+00 8.432E-01 1.703E+02 ETOT 40 -1221.5398171183 -1.522E+00 6.241E-01 2.867E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.42707588E-02 sigma(3 2)= 6.49057658E-05 sigma(2 2)= 1.39660878E-02 sigma(3 1)= 5.84768541E-05 sigma(3 3)= 1.38404777E-02 sigma(2 1)= 1.65674299E-04 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 2.867E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.22674652 2 2.00000 5.16211070 3 2.00000 5.14151987 4 2.00000 5.25349568 5 2.00000 5.15010134 6 2.00000 5.24622023 7 2.00000 5.27524655 8 2.00000 5.22561729 9 2.00000 10.74033674 10 2.00000 10.81791750 11 2.00000 10.78372603 12 2.00000 10.80266868 13 2.00000 10.81466001 14 2.00000 10.71055684 15 2.00000 10.77094853 16 2.00000 10.73399879 17 2.00000 5.89697662 18 2.00000 5.83966439 19 2.00000 5.84323843 20 2.00000 6.01158993 21 2.00000 5.91742485 22 2.00000 5.84669069 23 2.00000 5.84665030 24 2.00000 5.60488600 25 2.00000 5.86631940 26 2.00000 5.63353143 27 2.00000 5.65900792 28 2.00000 5.88178521 29 2.00000 5.91013241 30 2.00000 5.82004474 31 2.00000 5.71751275 32 2.00000 6.01253891 33 2.00000 5.80485102 34 2.00000 5.91205787 35 2.00000 5.93786010 36 2.00000 5.88406640 37 2.00000 5.67225735 38 2.00000 5.94715718 39 2.00000 5.92108406 40 2.00000 5.70490010 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.95117171289258E-02 6.83103028540948E-02 2.32492097185130E-02 8.06768263544857E+00 -3.80299462344147E-02 -2.67853949368431E-02 9.43739972270212E-02 8.09336112614614E+00 1.54836193710036E-02 8.08368228158454E+00 8.00892409401845E+00 3.47148559775488E-02 8.93351988660286E-02 8.21099925858871E-02 8.10943919453201E+00 7.98201644364618E+00 5.74238103530025E-02 8.03793988608035E+00 -9.32090345551184E-02 8.05239723046023E+00 8.08755209755305E+00 8.06709391925211E+00 8.11056968077871E+00 8.02095951746824E+00 4.02444057790003E+00 4.08485590509054E+00 4.07429377252373E+00 1.21399606527147E+01 3.99559051619498E+00 4.07994237600345E+00 4.07667221514606E+00 1.21095984779760E+01 4.04768643949518E+00 1.21535040356798E+01 1.21190074512894E+01 4.01175812922334E+00 4.03461472394477E+00 4.06611590100388E+00 1.21580171978400E+01 1.21317801996616E+01 4.08341082705372E+00 1.21380172914632E+01 4.07636962882060E+00 1.20982569077337E+01 1.20827226571904E+01 1.21669926964891E+01 1.21382946934452E+01 1.21091171648438E+01 4.05745813876500E+00 4.53587685039727E+00 -4.93440116028361E-02 1.92814138508147E-02 3.52886258122165E+00 3.52856913987323E+00 3.79059689495252E+00 -6.47559758962748E-02 3.27240805712319E+00 1.20187346082681E+01 3.51323774193320E+00 2.73872510442757E-02 8.01357355231068E+00 4.48484152972005E+00 3.58105989971864E+00 1.23764307407063E+01 2.23387764916067E-02 5.14472911790481E+00 4.04986742055394E+00 1.15738428461699E+01 8.25052901222302E-02 1.16650476128648E-02 1.25655625704828E+01 4.57054306251785E+00 4.37063614373770E+00 8.13303560255949E+00 5.13510311188980E+00 1.20815062100848E+01 1.25993921561385E+01 -1.32495336423977E-01 8.08180922336060E+00 1.16554517246400E+01 3.21379282207376E+00 1.18422220627983E+01 8.07650774693971E+00 3.52711954687306E+00 4.06804740427202E+00 3.54094435638591E+00 8.09361668278378E+00 -6.47149076608933E-02 4.47308171184420E+00 1.15812303133242E+01 4.33187127091643E+00 -1.27151150513264E-02 1.31758473683466E+01 1.21533663691126E+01 4.51599737438672E+00 8.08628615306493E+00 8.14504195666919E+00 3.56534105133710E+00 1.13282651482747E+01 1.17090089082243E+01 1.01467891164732E-01 1.16133653358129E+01 3.98302932294245E+00 1.31370265949408E+01 8.07785868766829E+00 1.97051234548838E-02 1.13197743633180E+01 1.12626923453669E+01 3.63392089671386E+00 8.02334735271130E+00 1.13320397610491E+01 1.21724609264898E+01 1.15665358835747E+01 7.98444662065862E+00 8.06105177759211E+00 1.26828791591821E+01 1.25869064722769E+01 1.23379681461598E+01 7.99337585359268E+00 1.32353005946785E+01 Reduced coordinates (xred) 1.20950951102839E-03 4.23447923405839E-03 1.44119249436779E-03 5.00106618759232E-01 -2.35743381120631E-03 -1.66039665902778E-03 5.85013848271862E-03 5.01698399663103E-01 9.59812238493812E-04 5.01098418919447E-01 4.96464242527335E-01 2.15193507580016E-03 5.53778901078312E-03 5.08990655855046E-03 5.02695061130834E-01 4.94796267390671E-01 3.55963774600244E-03 4.98262899008310E-01 -5.77792375029157E-03 4.99159093608516E-01 5.01338304480975E-01 5.00070124900992E-01 5.02765138708243E-01 4.97210304959237E-01 2.49470568037426E-01 2.53215646564650E-01 2.52560911785958E-01 7.52542576132423E-01 2.47682184995819E-01 2.52911062394826E-01 2.52708348782617E-01 7.50660458895925E-01 2.50911552985373E-01 7.53382115287252E-01 7.51243710622896E-01 2.48684397235736E-01 2.50101251965775E-01 2.52053974681558E-01 7.53661881159293E-01 7.52035479001663E-01 2.53126067794204E-01 7.52422109343081E-01 2.52689591794899E-01 7.49957407647927E-01 7.48994456839718E-01 7.54218262276886E-01 7.52439305181530E-01 7.50630622833452E-01 2.51517289688487E-01 2.81173930267564E-01 -3.05878006284993E-03 1.19523326852978E-03 2.18750242579740E-01 2.18732052478916E-01 2.34974859804775E-01 -4.01415048326820E-03 2.02852913605884E-01 7.45027909290251E-01 2.17781676276591E-01 1.69770504564492E-03 4.96752457244083E-01 2.78010307847783E-01 2.21985895944082E-01 7.67201092274782E-01 1.38475575741513E-03 3.18916001018982E-01 2.51046749560668E-01 7.17449566795823E-01 5.11441061048677E-03 7.23103248224190E-04 7.78925162762344E-01 2.83322849965104E-01 2.70930843767631E-01 5.04157776059857E-01 3.18319295677702E-01 7.48919050644860E-01 7.81022220921517E-01 -8.21323764140329E-03 5.00982310136115E-01 7.22508409851088E-01 1.99219420776166E-01 7.34086094115766E-01 5.00653677545185E-01 2.18642193830943E-01 2.52173706407779E-01 2.19499178302554E-01 5.01714241333100E-01 -4.01160470931269E-03 2.77281329897006E-01 7.17907507618071E-01 2.68527852679696E-01 -7.88195753699265E-04 8.16756034467533E-01 7.53373581490806E-01 2.79941623794989E-01 5.01259829998760E-01 5.04902036515895E-01 2.21011502122449E-01 7.02226480107036E-01 7.25828359730488E-01 6.28988102978371E-03 7.19899521702759E-01 2.46903530682187E-01 8.14349578164916E-01 5.00737420849235E-01 1.22149855275096E-03 7.01700145848838E-01 6.98161695431360E-01 2.25262689995866E-01 4.97358324193944E-01 7.02460464129095E-01 7.54557231735628E-01 7.16996616361103E-01 4.94946911344280E-01 4.99695579300702E-01 7.86197486817456E-01 7.80248247350533E-01 7.64816839078850E-01 4.95500424501968E-01 8.20441473439130E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.57031E-01 2.16367E-01 (free atoms) -3.95192857364426E-02 -7.89398236914045E-02 -1.65828765664136E-02 -2.01998641969956E-02 7.96440841783548E-02 -9.02771499856034E-02 1.55902991097524E-02 2.39287626071442E-02 1.01732448418276E-01 1.32849197650406E-02 -5.17438556712621E-02 3.37291690622390E-02 -1.20122181636168E-01 -5.71914791187677E-02 8.13235987221873E-02 7.11936612141564E-02 -4.54220932231844E-02 1.08549321003253E-01 7.61730588896307E-03 -3.52824095091156E-02 -8.91333754527348E-02 6.56798031676206E-03 -2.00679247989323E-03 2.77038592882948E-03 -5.08089869986331E-02 1.17515801061589E-01 -1.57586286240164E-01 1.96078400549732E-01 -4.56357455904891E-02 1.74474341118789E-01 2.95123543191286E-02 -1.17851363664606E-01 -4.74776447746093E-02 1.34060810237306E-01 -1.10105099900996E-01 6.97287241380740E-02 8.18096462356623E-02 -5.99985263868226E-02 -2.83400297092172E-02 -1.45394120036580E-01 -2.39892441251189E-02 -6.15057195832551E-02 -2.35402782555311E-02 -3.88957460720237E-02 -4.81476852492022E-02 2.70848548039193E-01 -1.27841530264398E-01 -8.56249955803826E-02 -2.67645787043696E-01 -5.62534339150371E-02 6.21252993912745E-01 8.32484161269625E-03 1.37482861114784E-01 -2.10460751816997E-02 -1.46723069088026E-01 4.03956767237208E-01 -2.88671760624107E-01 3.17789779091912E-01 6.92913606817795E-02 1.94337396976913E-01 -3.90388171508094E-02 6.51305444164523E-02 6.09705626740197E-02 3.98894158064392E-01 2.13160381583318E-01 7.12110252703604E-02 -4.11002524836674E-01 2.78392699286729E-02 -1.89935609588876E-01 -6.56286020526522E-01 -2.30981999384395E-01 -4.22228900337983E-01 -2.49783498689724E-01 -4.79812865666977E-01 1.36919194044663E-02 7.57030612349139E-01 -1.03979027471481E-01 -4.70042233992930E-03 1.16103481127724E-01 -1.23440572777035E-01 5.79567106891351E-02 1.69888222846372E-01 6.61731709769923E-02 1.22157183400738E-01 -1.58813661809369E-01 7.77507359108370E-02 -1.43159480414015E-01 7.30532334967311E-02 -4.49927436414771E-02 -4.57665960417030E-02 -6.15699453446167E-01 -4.16109895685330E-01 -1.82426450402293E-01 4.44166177266029E-02 -6.22355469535898E-03 -1.07531972967462E-01 9.17333888300657E-02 -2.62538337105131E-01 1.11354456034885E-01 -1.18353052089016E-01 2.29384920971731E-01 -8.94910421994652E-02 1.08540761122404E-01 -8.93278299768465E-02 3.93353454813393E-01 2.42766125613929E-01 1.98172995717073E-01 2.76563606097824E-01 1.52503577489553E-01 6.53240043236975E-01 -1.33332317374637E-01 2.68534637310141E-02 -1.80046686368779E-02 -3.04615325669819E-02 -5.06487271602870E-01 -1.71507418189221E-01 -3.20631268800666E-01 2.34955684364992E-01 4.35404357220338E-01 1.08901894315275E-01 Reduced forces (fred) 6.37522166957609E-01 1.27345134207696E+00 2.67513726678053E-01 3.25862701087302E-01 -1.28481241967177E+00 1.45634424340079E+00 -2.51501541253850E-01 -3.86017011837168E-01 -1.64114026245457E+00 -2.14311333786496E-01 8.34728016449577E-01 -5.44116437064274E-01 1.93780206573285E+00 9.22608671180648E-01 -1.31190622289893E+00 -1.14849082732892E+00 7.32745816625220E-01 -1.75110954204206E+00 -1.22881809886370E-01 5.69173195987067E-01 1.43789295803171E+00 -1.05954168099142E-01 3.23734264568449E-02 -4.46916589645637E-02 8.19646784820797E-01 -1.89575612889828E+00 2.54217020410337E+00 -3.16312211829210E+00 7.36192440663116E-01 -2.81460704452914E+00 -4.76091096459308E-01 1.90116939975676E+00 7.65905820783622E-01 -2.16265898165683E+00 1.77620725106470E+00 -1.12485857179098E+00 -1.31974710509760E+00 9.67891748132430E-01 4.57179243378946E-01 2.34548708918439E+00 3.86992695169536E-01 9.92205676248984E-01 3.79750011281509E-01 6.27463271645193E-01 7.76714863693977E-01 -4.36930855519080E+00 2.06233002147049E+00 1.38129603586947E+00 4.31764185393223E+00 9.07476195989299E-01 -1.00220069145361E+01 -1.34295723356430E-01 -2.21786325091914E+00 3.39513713513734E-01 2.36692559606189E+00 -6.51660040932303E+00 4.65683128991479E+00 -5.12656098986198E+00 -1.11780305716795E+00 -3.13503637864016E+00 6.29771283606358E-01 -1.05068107982569E+00 -9.83572564944457E-01 -6.43493077612577E+00 -3.43868736097103E+00 -1.14877094298719E+00 6.63026204487550E+00 -4.49101023986345E-01 3.06402707313745E+00 1.05871570842747E+01 3.72618436876121E+00 6.81136509629209E+00 4.02948875181924E+00 7.74030532571276E+00 -2.20877021582779E-01 -1.22123613178823E+01 1.67738190800941E+00 7.58268622503046E-02 -1.87297268917016E+00 1.99133410386348E+00 -9.34953329740991E-01 -2.74062412696191E+00 -1.06750065365696E+00 -1.97063056226397E+00 2.56197013514890E+00 -1.25426906677913E+00 2.30943804963323E+00 -1.17848930855420E+00 7.25819581228715E-01 7.38303310372696E-01 9.93241761436120E+00 6.71265377008547E+00 2.94288987777956E+00 -7.16525560984002E-01 1.00397919689771E-01 1.73469775948472E+00 -1.47983617971565E+00 4.23524885284977E+00 -1.79636177093862E+00 1.90926259996288E+00 -3.70042041904733E+00 1.44366281128626E+00 -1.75097145468328E+00 1.44102988389654E+00 -6.34554856495414E+00 -3.91628501328341E+00 -3.19691197114743E+00 -4.46150344510165E+00 -2.46017632601777E+00 -1.05380196060549E+01 2.15090698918613E+00 -4.33198072006824E-01 2.90449970206607E-01 4.91403169087241E-01 8.17061485073730E+00 2.76674486534229E+00 5.17239968969562E+00 -3.79028755818959E+00 -7.02391058302769E+00 -1.75679722838817E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 1.70984E-03 3.13269E-04 (free atoms) -2.58106790580617E-05 -7.29441304390245E-06 6.95841540526276E-06 1.65515988069646E-05 7.59054265770480E-06 -3.78438007239208E-06 6.36891580918745E-07 2.26365832114946E-06 8.51605781103017E-06 -2.62503689391575E-06 5.84556111550897E-07 -1.68982999146246E-05 9.87210151677368E-06 -1.20459572231172E-06 -4.39980214242360E-06 2.02332872048201E-06 -1.28696792449276E-05 3.33842371410185E-08 -1.06909880599250E-05 -2.53024009648618E-06 -2.19016869783397E-05 2.20658016760381E-05 1.08886176743140E-05 -2.53043485244431E-06 1.04294425514049E-05 -1.17896498148799E-05 5.98149237943952E-06 -1.62782054834120E-05 -8.16030575274571E-06 -2.74237441721182E-06 1.34926573233791E-05 2.43362480861116E-05 4.48959603899884E-05 -7.45671175727718E-06 9.56153761093824E-07 3.96109035882232E-05 4.08546760629572E-06 5.14031016234167E-07 -3.68895504696152E-06 -1.15855350493353E-05 -2.08205106541152E-06 6.46660230124307E-06 -9.20871843009889E-06 8.17151721768270E-06 -4.34908230531427E-06 -9.42472256484850E-07 1.47750986934197E-06 -5.16992618537632E-06 -1.60885592775002E-04 -9.29258026516427E-05 4.76374631346961E-05 3.07700649706035E-04 -2.43421359614310E-04 1.10415991361663E-04 8.00668436547029E-05 -1.03536200055204E-04 2.21249516335677E-04 -4.64252067627964E-04 6.01100948950816E-06 -5.49892022350715E-07 -1.10322063141452E-04 -1.66415635601323E-04 5.34649650581551E-05 -3.51119143304144E-04 -9.13666171803990E-04 -1.99315112512382E-04 4.81688256174653E-04 -1.39467459601356E-05 5.72172139609552E-04 3.47950998461785E-04 6.27693502407972E-05 2.66123655885032E-04 -3.64649509951475E-04 2.91631163571757E-04 -1.62634463175496E-04 -3.39636625976779E-05 -2.11474095547081E-04 5.20254182571544E-04 -3.13186351811066E-04 1.24026626404913E-04 5.65938230442600E-04 1.44060546324672E-04 5.86075736882450E-04 1.54478537308862E-04 -3.26678866760301E-04 2.21002682131202E-05 -2.04385189096659E-04 3.12276309954731E-04 -1.21405787957682E-05 -5.92872763600154E-05 3.34111519184042E-04 1.03441335826413E-04 2.11305754858633E-04 4.14214215240399E-05 -1.23334033322798E-04 -1.06683025099683E-04 4.59379766153384E-04 -5.89885648927040E-05 2.54347547430441E-04 -2.69089027705828E-04 7.44870606248196E-05 -2.40244382663422E-05 -5.26198505318710E-04 7.07243335194894E-04 -1.69889493961089E-03 3.11556158479229E-04 -1.67436023640519E-04 1.26987215896900E-04 2.40706840724973E-04 -2.32603205927611E-04 -9.70862660386800E-06 -1.32548989749467E-04 -7.21028651705977E-05 -1.70984366648213E-03 -1.81457137252828E-05 4.61432265516590E-04 4.05309505880201E-04 1.35035340148557E-04 -1.80488303572801E-04 -1.00532415428532E-04 Kinetic energy of ions (ekin) [Ha]= 1.73019511240242E-01 Total energy (etotal) [Ha]= -1.22153981711827E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 6.94191E+00 Relative = 5.66681E-03 --- Iteration: (45/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1125.4689571062 -1.125E+03 6.083E+00 2.529E+05 ETOT 2 -1164.7116615662 -3.924E+01 1.646E+01 3.141E+04 ETOT 3 -1186.7630540724 -2.205E+01 6.232E+00 3.638E+03 ETOT 4 -1178.0753900205 8.688E+00 1.307E+01 2.426E+03 ETOT 5 -1178.4420583105 -3.667E-01 1.749E+01 5.858E+02 ETOT 6 -1181.1732293699 -2.731E+00 6.240E+00 3.796E+02 ETOT 7 -1180.9150979872 2.581E-01 7.005E+00 5.260E+02 ETOT 8 -1178.6051943784 2.310E+00 2.403E+01 7.695E+02 ETOT 9 -1179.8623800281 -1.257E+00 9.083E+00 8.486E+02 ETOT 10 -1179.7059199023 1.565E-01 2.948E+01 9.934E+02 ETOT 11 -1181.7955682805 -2.090E+00 1.113E+01 4.076E+02 ETOT 12 -1178.1683349227 3.627E+00 3.663E+01 5.459E+02 ETOT 13 -1180.7325215485 -2.564E+00 1.005E+01 6.090E+02 ETOT 14 -1181.7934596506 -1.061E+00 2.233E+01 5.704E+02 ETOT 15 -1180.3707788646 1.423E+00 1.191E+01 4.749E+02 ETOT 16 -1177.1161180327 3.255E+00 3.067E+01 3.064E+02 ETOT 17 -1181.3967270708 -4.281E+00 4.090E+01 8.307E+02 ETOT 18 -1176.5702340087 4.826E+00 3.252E+01 5.817E+02 ETOT 19 -1178.0507355211 -1.481E+00 2.794E+01 6.332E+02 ETOT 20 -1182.7910264005 -4.740E+00 3.047E+01 7.703E+02 ETOT 21 -1180.3711720380 2.420E+00 1.536E+01 3.093E+02 ETOT 22 -1179.9511434155 4.200E-01 2.938E+01 4.123E+02 ETOT 23 -1179.7655022198 1.856E-01 4.918E+00 3.033E+02 ETOT 24 -1181.1449189385 -1.379E+00 7.121E+00 4.076E+02 ETOT 25 -1178.8752415277 2.270E+00 9.602E+00 4.345E+02 ETOT 26 -1177.1992260672 1.676E+00 3.110E+01 1.092E+03 ETOT 27 -1180.2112884415 -3.012E+00 1.587E+01 3.800E+02 ETOT 28 -1180.2196227640 -8.334E-03 2.649E+01 6.099E+02 ETOT 29 -1179.1144460245 1.105E+00 1.183E+01 8.434E+02 ETOT 30 -1176.3323677203 2.782E+00 2.465E+01 6.637E+02 ETOT 31 -1180.3395476050 -4.007E+00 2.379E+01 3.120E+02 ETOT 32 -1180.6250134843 -2.855E-01 1.097E+01 6.262E+02 ETOT 33 -1179.7616407684 8.634E-01 1.376E+01 4.803E+02 ETOT 34 -1177.8603133587 1.901E+00 1.633E+01 4.681E+02 ETOT 35 -1181.9922342018 -4.132E+00 1.436E+01 3.362E+02 ETOT 36 -1178.7584164555 3.234E+00 1.173E+01 3.135E+02 ETOT 37 -1178.4287160978 3.297E-01 1.581E+01 7.404E+02 ETOT 38 -1180.3089164592 -1.880E+00 4.086E+01 6.229E+02 ETOT 39 -1177.4634304395 2.845E+00 1.744E+01 7.359E+02 ETOT 40 -1181.1168991598 -3.653E+00 1.945E+01 5.125E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.89669847E-03 sigma(3 2)= -2.86073434E-04 sigma(2 2)= 1.02253771E-02 sigma(3 1)= 3.40779333E-05 sigma(3 3)= 9.82328814E-03 sigma(2 1)= 2.18751471E-04 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 5.125E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.01384154 2 2.00000 5.08121922 3 2.00000 5.01736207 4 2.00000 5.20868701 5 2.00000 4.89759807 6 2.00000 4.91982616 7 2.00000 5.10297789 8 2.00000 5.15067616 9 2.00000 10.58082956 10 2.00000 10.61921991 11 2.00000 10.71189082 12 2.00000 10.52406999 13 2.00000 10.59685795 14 2.00000 10.53759289 15 2.00000 10.11909857 16 2.00000 10.51154813 17 2.00000 5.49611761 18 2.00000 5.69145133 19 2.00000 5.70352312 20 2.00000 5.53642544 21 2.00000 5.92424937 22 2.00000 5.55829504 23 2.00000 5.75034669 24 2.00000 5.71803597 25 2.00000 5.82335054 26 2.00000 5.75553026 27 2.00000 5.69213579 28 2.00000 5.71809958 29 2.00000 5.65356616 30 2.00000 5.53331352 31 2.00000 5.74187147 32 2.00000 5.71466864 33 2.00000 5.69285464 34 2.00000 5.60675638 35 2.00000 5.83005267 36 2.00000 5.47307088 37 2.00000 5.92091988 38 2.00000 5.64729855 39 2.00000 5.47481753 40 2.00000 5.70322784 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.55928494380425E-02 6.74768747980254E-02 2.37429205375864E-02 8.06920905198003E+00 -3.70766239463092E-02 -2.69750369240301E-02 9.48133621372149E-02 8.09394468338148E+00 1.60885116947919E-02 8.08330667035191E+00 8.00911310083248E+00 3.27883187380108E-02 9.05764408785063E-02 8.21009141854022E-02 8.10820600511512E+00 7.98176258975635E+00 5.68993992509912E-02 8.03770652893767E+00 -9.47871119731618E-02 8.05266719247165E+00 8.08468211004864E+00 8.07012924422825E+00 8.11354015533803E+00 8.01940086546467E+00 4.02541216344066E+00 4.08302990871908E+00 4.07508167732031E+00 1.21385921519148E+01 3.99430613229636E+00 4.07974862903260E+00 4.07838658397865E+00 1.21127417307634E+01 4.05397642047072E+00 1.21523890691803E+01 1.21197622071996E+01 4.01868336039400E+00 4.03518189473211E+00 4.06605940377858E+00 1.21574292685946E+01 1.21307679175642E+01 4.08322187862312E+00 1.21389754397635E+01 4.07607423913081E+00 1.21002436168328E+01 1.20810196368743E+01 1.21666705202162E+01 1.21386428046639E+01 1.21078849386351E+01 4.04405456428841E+00 4.52672776906341E+00 -3.09756531811293E-02 3.53075104355932E-02 3.50262492956565E+00 3.53893379356064E+00 3.77533077501774E+00 -6.75898237767142E-02 3.29945076836465E+00 1.19873980789093E+01 3.51813582472774E+00 2.94771166430895E-02 8.01200278269526E+00 4.47469403897000E+00 3.58798246063204E+00 1.23703550022032E+01 -1.15840671988620E-01 5.12133092478618E+00 4.09248095971769E+00 1.15736242682274E+01 1.47524255043160E-01 2.05255173525383E-02 1.25798888105301E+01 4.60140732340966E+00 4.33649088194278E+00 8.16186479688042E+00 5.12177167839449E+00 1.20924285035207E+01 1.25699014776271E+01 -3.65310003098304E-02 8.06459834405953E+00 1.16596147319756E+01 3.31288467185909E+00 1.18427359790908E+01 8.15823559054634E+00 3.56175198568684E+00 4.02902905710517E+00 3.54077935762166E+00 8.06103905971951E+00 -1.61932338528914E-02 4.47914669743135E+00 1.15787124404161E+01 4.36294282676912E+00 1.66951137362792E-02 1.32052018218579E+01 1.21493911123490E+01 4.50632786993894E+00 8.05343449058152E+00 8.16131984080025E+00 3.55944323990066E+00 1.13412636460597E+01 1.16930743239091E+01 9.01734235498560E-02 1.16075341830509E+01 3.94232943547447E+00 1.31731983803871E+01 7.90129303035881E+00 4.11225991621139E-02 1.13062597416507E+01 1.12815768268464E+01 3.67122556355785E+00 8.00063991338410E+00 1.13245092295970E+01 1.21493769334531E+01 1.15484144938069E+01 7.71015930842606E+00 8.05239742707945E+00 1.27098732944315E+01 1.26268717213653E+01 1.23650543557098E+01 7.98994401362542E+00 1.32250924518317E+01 Reduced coordinates (xred) 9.66583288120090E-04 4.18281596147643E-03 1.47179707557513E-03 5.00201239611942E-01 -2.29833842934320E-03 -1.67215235360235E-03 5.87737422184808E-03 5.01734573723116E-01 9.97308836765292E-04 5.01075135199449E-01 4.96475958848237E-01 2.03251118813436E-03 5.61473221417520E-03 5.08934379866322E-03 5.02618617098832E-01 4.94780531272104E-01 3.52713008860968E-03 4.98248433460164E-01 -5.87574700355271E-03 4.99175828251514E-01 5.01160397167119E-01 5.00258281299706E-01 5.02949275102186E-01 4.97113685865682E-01 2.49530795537876E-01 2.53102455092890E-01 2.52609753122626E-01 7.52457744299200E-01 2.47602567475180E-01 2.52899052236908E-01 2.52814620588155E-01 7.50855305618888E-01 2.51301461867500E-01 7.53312999761608E-01 7.51290497097186E-01 2.49113684566607E-01 2.50136410248213E-01 2.52050472481782E-01 7.53625436083270E-01 7.51972728767195E-01 2.53114355092426E-01 7.52481503884039E-01 2.52671280918573E-01 7.50080561521835E-01 7.48888888516024E-01 7.54198290930248E-01 7.52460884206439E-01 7.50554238509648E-01 2.50686417105407E-01 2.80606788953586E-01 -1.92014607865297E-03 2.18867306246843E-03 2.17123799913762E-01 2.19374545762854E-01 2.34028530112949E-01 -4.18981754227440E-03 2.04529261014696E-01 7.43085392901167E-01 2.18085302948024E-01 1.82725347553627E-03 4.96655086993329E-01 2.77381276251325E-01 2.22415017748693E-01 7.66824464043782E-01 -7.18083362978062E-03 3.17465573210355E-01 2.53688315168480E-01 7.17436017393756E-01 9.14486348910617E-03 1.27235385243815E-03 7.79813230351677E-01 2.85236090960390E-01 2.68814217197831E-01 5.05944865555674E-01 3.17492895033326E-01 7.49596111392802E-01 7.79194126760944E-01 -2.26451583067582E-03 4.99915426987376E-01 7.22766470017373E-01 2.05362013659653E-01 7.34117951211659E-01 5.05719895116140E-01 2.20789019958987E-01 2.49755002728801E-01 2.19488950213793E-01 4.99694790934011E-01 -1.00380044616087E-03 2.77657291566778E-01 7.17751427494023E-01 2.70453943657642E-01 1.03491141852369E-03 8.18575684192787E-01 7.53127159772376E-01 2.79342222034537E-01 4.99223392202730E-01 5.05911084338075E-01 2.20645903391210E-01 7.03032242439287E-01 7.24840592679740E-01 5.58974962095231E-03 7.19538055068156E-01 2.44380590201601E-01 8.16591826668166E-01 4.89792313331240E-01 2.54914390548679E-03 7.00862389574669E-01 6.99332323306366E-01 2.27575164549254E-01 4.95950715439887E-01 7.01993654911114E-01 7.53126280838489E-01 7.15873291687402E-01 4.77944147789049E-01 4.99159105796721E-01 7.87870823054874E-01 7.82725648420039E-01 7.66495882899131E-01 4.95287688582659E-01 8.19808682087066E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.34886E+00 5.70012E-01 (free atoms) 1.05763496393325E-01 -2.38319862568187E-01 -2.77948556242633E-01 -3.59844635285740E-02 -1.37658270586397E-01 -5.17050601188075E-02 1.68947461627937E-02 1.24643703137918E-01 -1.12866895816373E-01 -3.32493782934703E-02 4.96444077089878E-02 -3.71424145911223E-02 6.35069013476730E-02 -1.95936035226560E-01 3.79552792130209E-01 4.30111661502323E-02 -1.70249399237394E-01 1.59737911449591E-01 6.06476505870111E-02 -1.47557511086711E-02 2.39557668492187E-02 7.78410904109105E-02 8.96426494724739E-02 7.86512898877133E-02 -3.39693479677260E-01 1.92964013327362E-01 -8.66426675112782E-02 8.56374520108431E-02 -1.14353331653898E-01 -9.40847181185243E-03 -1.37799473895160E-01 8.26563649521465E-02 1.64501556833767E-01 -1.69395691722785E-01 1.22585788904312E-02 1.35971130886133E-01 1.04168979450072E-01 -8.08725976524265E-02 -1.01263607347568E-01 1.91508149210379E-01 -1.58078668903246E-02 -1.07614855248544E-01 -6.54068744712578E-01 8.87161136824019E-01 -1.07419220620985E+00 4.61330983592447E-01 -1.54361241314270E-01 -2.05334844913223E-01 -4.43253194545023E-01 -7.50072742903608E-03 5.22156468085887E-01 4.47293565187483E-01 5.64801760803725E-01 -1.45888838196727E-01 -2.96599166057955E-01 4.74169565666353E-01 -6.44415920959716E-01 5.77288152859480E-01 5.06442074884324E-02 -2.44091037309372E-01 5.28767378105248E-02 3.91191208788059E-02 8.82171707096033E-02 1.88047195774407E-01 6.82332305608616E-01 1.24476883414291E-01 -5.94218116023694E-01 1.86321703406064E-01 -1.35222788232733E+00 1.14869320692478E-01 -3.97045528748443E-01 -3.14876407893952E-01 -3.84107019050869E-01 -1.11947149737981E+00 3.18833656118511E-01 5.63231378449753E-01 -2.29440487978954E-02 -6.66509898102396E-01 6.81846876239620E-02 -7.74798615101500E-02 1.34849840149708E-01 4.85547337222138E-03 -5.55389715477814E-01 -2.60916880548915E-01 -2.86051296110636E-01 1.25524839896581E-01 2.25409195456387E-01 -1.60834244964302E-01 -1.01680003787065E-01 -7.28368168202996E-02 -8.85294584042120E-01 -2.30216951095491E+00 -4.70570643267082E-01 4.37137255236870E-01 -1.65243428394139E-01 6.58191606688940E-01 -6.67100253125136E-02 -3.47097354061977E-02 -1.63923855761970E-01 8.27354341705897E-01 -7.48911918935548E-01 1.44769929511550E-01 2.80537802212288E-02 -3.25963422556093E-01 2.28145143849714E+00 1.15724134540403E+00 7.03156692081144E-01 4.92549058595290E-01 -1.50669327617610E-01 2.34886226671671E+00 -4.99758057125832E-02 -4.05615434879235E-02 1.11974779977233E-01 1.60195925128852E+00 -1.35549365619096E+00 -5.65840359746279E-01 -8.53982807459726E-01 3.57239555579405E-01 8.20786018524508E-01 -2.30898572381137E-01 Reduced forces (fred) -1.70616882742667E+00 3.84455822979120E+00 4.48384535743620E+00 5.80498679013034E-01 2.22069294341898E+00 8.34102169493888E-01 -2.72544783722413E-01 -2.01074291301854E+00 1.82076033657358E+00 5.36376488204076E-01 -8.00859878668695E-01 5.99178659100475E-01 -1.02448859106268E+00 3.16082549152781E+00 -6.12291730491795E+00 -6.93852921086174E-01 2.74645059753615E+00 -2.57688006133971E+00 -9.78363371265720E-01 2.38038675208454E-01 -3.86452642254155E-01 -1.25572665882837E+00 -1.44610852849532E+00 -1.26879673629799E+00 5.47990985235634E+00 -3.11288105614357E+00 1.39771304347845E+00 -1.38149698207566E+00 1.84473940852600E+00 1.51776764824487E-01 2.22297082465359E+00 -1.33340630821520E+00 -2.65372683301953E+00 2.73267865164898E+00 -1.97754479424758E-01 -2.19347613173757E+00 -1.68044619914608E+00 1.30463070731366E+00 1.63357695330597E+00 -3.08939516490442E+00 2.55011328446250E-01 1.73603481025508E+00 1.05513881563878E+01 -1.43116172230581E+01 1.73287884704953E+01 -7.44215698395912E+00 2.49014402014338E+00 3.31244638767012E+00 7.15052744074881E+00 1.21001174874673E-01 -8.42338915852612E+00 -7.21570639829554E+00 -9.11133983671732E+00 2.35346784560783E+00 4.78471560250694E+00 -7.64926803143618E+00 1.03956695242945E+01 -9.31276938111636E+00 -8.16988574064814E-01 3.93765838983530E+00 -8.53003586538242E-01 -6.31066737350854E-01 -1.42311281152012E+00 -3.03356332247298E+00 -1.10073338105818E+01 -2.00805178969189E+00 9.58588228287635E+00 -3.00572780841356E+00 2.18140392392482E+01 -1.85306330517221E+00 6.40510882602107E+00 5.07956270321121E+00 6.19638575357968E+00 1.80592306150597E+01 -5.14340073611835E+00 -9.08600654582910E+00 3.70131682185916E-01 1.07520879140055E+01 -1.09995029002437E+00 1.24989934117095E+00 -2.17538755329407E+00 -7.83281339270022E-02 8.95950542423085E+00 4.20909163674417E+00 4.61455815202952E+00 -2.02495734542289E+00 -3.63628431186476E+00 2.59456603174586E+00 1.64029422957943E+00 1.17499809088786E+00 1.42815061329388E+01 3.71384266688377E+01 7.59121048398966E+00 -7.05186556445078E+00 2.66569464964270E+00 -1.06178978579742E+01 1.07616114771560E+00 5.59934860115119E-01 2.64440740246094E+00 -1.33468184694375E+01 1.20813911618826E+01 -2.33541769423720E+00 -4.52561488010341E-01 5.25841759597514E+00 -3.68042042707774E+01 -1.86685309834582E+01 -1.13432712583906E+01 -7.94576463913759E+00 2.43058634403020E+00 -3.78916707186671E+01 8.06205966520245E-01 6.54335791188669E-01 -1.80636879046268E+00 -2.58426870381787E+01 2.18667224593908E+01 9.12809443731595E+00 1.37763868908749E+01 -5.76296183880516E+00 -1.32408587702718E+01 3.72483853057339E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 2.13867E-03 3.72610E-04 (free atoms) -3.60249221638843E-05 -1.84411679797597E-05 1.24331729952593E-06 8.59230857621881E-06 1.94661712666805E-05 -1.52478826990059E-05 5.74443546518956E-06 8.12207242092937E-06 2.01758631376162E-05 -8.43694746958939E-07 -6.46169642592070E-06 -9.58618925016420E-06 -8.86059011834681E-06 -8.80989586950551E-06 2.99271321962848E-06 8.93798352836496E-06 -1.09542872718810E-05 1.48037878697457E-05 -1.09105540605017E-05 -3.32650415100433E-06 -3.55817949683338E-05 2.42286124822279E-05 2.24219470160439E-05 -1.15026629395171E-05 2.33149226992297E-06 -2.16984339298348E-06 -9.79730602436603E-06 9.22052636790558E-06 -1.44105639977456E-05 1.60395381234929E-05 1.60813720056130E-05 1.22151551667551E-05 4.33598496139416E-05 4.93218612235892E-06 -5.28253537521151E-06 5.99912036633118E-05 1.25556439871369E-05 -6.45778285745737E-06 -7.34466554519405E-06 -2.23470418006537E-05 -3.85491869157701E-06 1.15443242019144E-06 -4.62426746850634E-06 1.12951439271066E-05 -1.78660356197269E-05 2.47354656745245E-05 -1.01752074206292E-05 -1.80274930895659E-05 -4.53644277721512E-04 -1.43795271391339E-04 9.55479602401773E-04 1.33544149780627E-04 -2.04135843968612E-05 5.16979724211184E-05 -3.09274198766155E-04 5.08210405262566E-04 -1.71749781942150E-04 1.77091356999183E-04 1.28371287410568E-04 2.70914338928470E-04 -6.32282648745955E-05 7.79182234338553E-06 1.32946742696245E-04 4.76764100543913E-04 -7.77667664040466E-04 -8.56200467169497E-05 -2.13077704526532E-04 3.48459404019957E-05 2.48344180215973E-04 -7.93092591783516E-04 -1.93375069338804E-04 -3.17703812328619E-04 -5.88918670622972E-04 -4.08811405929413E-04 -8.40452170213790E-05 1.07661331914219E-03 -3.62043816038651E-04 7.28107046124301E-04 2.06103493154520E-05 -1.30070870006677E-04 8.34228288451970E-04 2.26784526939146E-04 7.12145289193316E-04 4.25231435556062E-04 -5.06874733084295E-04 1.00727682427798E-04 -4.37058912965294E-04 4.67092655827138E-04 -1.26132575003754E-05 -7.93002627816177E-05 -5.69904295787199E-04 -3.20802710269265E-04 -1.46932759480522E-05 2.78471176697222E-05 -8.21501888025519E-05 -3.92421051823273E-04 2.44882561212232E-04 -3.89514055358608E-04 2.45528374745922E-04 -2.77174360753666E-04 2.14477750408123E-04 -1.62007789216443E-04 -1.69036684900700E-04 1.59592551853147E-04 -8.35010679322145E-04 4.82326686344870E-04 1.56547699135494E-04 5.07279560595569E-04 4.85485171402331E-04 6.83146665990411E-04 -2.32519772959530E-04 -1.41402338767425E-04 -1.62273917181624E-04 -2.13867252939672E-03 -7.30607804850193E-04 -1.84301629050565E-05 -1.14795898681435E-04 5.15455695337156E-04 5.44886495229864E-04 6.47451734297446E-05 Kinetic energy of ions (ekin) [Ha]= 2.45196152063826E-01 Total energy (etotal) [Ha]= -1.18111689915977E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 4.04229E+01 Relative = 3.36485E-02 --- Iteration: (46/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1055.8189725647 -1.056E+03 3.373E+01 5.453E+05 ETOT 2 -1152.8545945242 -9.704E+01 5.146E+01 4.438E+04 ETOT 3 -1164.5112223104 -1.166E+01 1.296E+02 7.956E+03 ETOT 4 -1162.5518111788 1.959E+00 3.980E+01 1.884E+03 ETOT 5 -1165.2280069919 -2.676E+00 6.209E+01 1.035E+03 ETOT 6 -1164.5650868489 6.629E-01 9.016E+01 9.303E+02 ETOT 7 -1167.2337671952 -2.669E+00 2.195E+01 7.298E+02 ETOT 8 -1166.8013426279 4.324E-01 2.841E+01 1.695E+03 ETOT 9 -1162.0094256186 4.792E+00 2.285E+01 9.753E+02 ETOT 10 -1166.5725149137 -4.563E+00 4.297E+01 9.794E+02 ETOT 11 -1162.1745753924 4.398E+00 2.149E+01 1.177E+03 ETOT 12 -1168.6932144274 -6.519E+00 3.372E+01 7.037E+02 ETOT 13 -1166.4443312621 2.249E+00 2.513E+01 6.240E+02 ETOT 14 -1166.1865478931 2.578E-01 3.729E+01 7.074E+02 ETOT 15 -1163.3598088525 2.827E+00 1.695E+02 7.250E+02 ETOT 16 -1163.5203657046 -1.606E-01 4.626E+01 7.609E+02 ETOT 17 -1164.7179703439 -1.198E+00 8.389E+01 5.511E+02 ETOT 18 -1164.8095756247 -9.161E-02 8.780E+01 6.632E+02 ETOT 19 -1163.6622741532 1.147E+00 8.883E+01 6.139E+02 ETOT 20 -1167.9216336291 -4.259E+00 1.135E+02 6.714E+02 ETOT 21 -1166.8512104781 1.070E+00 4.117E+01 5.611E+02 ETOT 22 -1164.0636477030 2.788E+00 8.569E+01 4.844E+02 ETOT 23 -1166.8732291227 -2.810E+00 2.495E+01 3.099E+02 ETOT 24 -1164.4139909385 2.459E+00 3.458E+01 1.093E+03 ETOT 25 -1162.0565085181 2.357E+00 2.765E+01 8.209E+02 ETOT 26 -1166.8141105354 -4.758E+00 1.644E+01 2.507E+02 ETOT 27 -1163.4525437104 3.362E+00 4.759E+01 9.222E+02 ETOT 28 -1165.6282522825 -2.176E+00 3.784E+01 7.727E+02 ETOT 29 -1166.9172786592 -1.289E+00 4.159E+01 5.246E+02 ETOT 30 -1163.2468863600 3.670E+00 3.965E+01 6.968E+02 ETOT 31 -1165.4887329385 -2.242E+00 5.636E+01 3.372E+02 ETOT 32 -1165.2500654754 2.387E-01 4.355E+01 1.064E+03 ETOT 33 -1168.0867146230 -2.837E+00 2.374E+01 6.629E+02 ETOT 34 -1166.2328222340 1.854E+00 2.994E+01 6.693E+02 ETOT 35 -1165.8972937904 3.355E-01 4.736E+01 5.557E+02 ETOT 36 -1163.2270077750 2.670E+00 4.832E+01 6.183E+02 ETOT 37 -1167.5366764168 -4.310E+00 9.230E+01 7.053E+02 ETOT 38 -1164.3629713282 3.174E+00 1.722E+01 3.717E+02 ETOT 39 -1164.3763357693 -1.336E-02 2.694E+01 1.067E+03 ETOT 40 -1163.3922555528 9.841E-01 1.580E+02 9.111E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.00931738E-03 sigma(3 2)= -1.25010027E-04 sigma(2 2)= 6.94255458E-03 sigma(3 1)= 1.23768485E-04 sigma(3 3)= 8.79455290E-03 sigma(2 1)= -1.94969864E-04 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 9.111E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 5.08508920 2 2.00000 4.81250813 3 2.00000 5.07120487 4 2.00000 4.94770134 5 2.00000 4.96722763 6 2.00000 4.93537171 7 2.00000 4.98152983 8 2.00000 5.09569668 9 2.00000 10.69034753 10 2.00000 10.64072257 11 2.00000 10.64956269 12 2.00000 10.32276980 13 2.00000 10.49114552 14 2.00000 10.38804820 15 2.00000 10.40295894 16 2.00000 10.37758594 17 2.00000 5.80290784 18 2.00000 5.65932421 19 2.00000 5.45477122 20 2.00000 5.50473300 21 2.00000 5.36938333 22 2.00000 5.58180196 23 2.00000 5.47482078 24 2.00000 5.64578347 25 2.00000 5.74866900 26 2.00000 5.19031769 27 2.00000 5.57927344 28 2.00000 5.48361038 29 2.00000 5.83762946 30 2.00000 5.62720862 31 2.00000 5.47398080 32 2.00000 5.86247166 33 2.00000 5.55800093 34 2.00000 5.21950725 35 2.00000 5.73168178 36 2.00000 5.60802334 37 2.00000 5.64643103 38 2.00000 6.17080013 39 2.00000 5.20382514 40 2.00000 5.33412603 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.23067326961489E-02 6.46220692581429E-02 2.34978731784182E-02 8.06940109716382E+00 -3.41367119810786E-02 -2.98349714766443E-02 9.55228843200592E-02 8.09498554063033E+00 1.95187919985268E-02 8.08351354263515E+00 8.00763175473326E+00 3.27976181275159E-02 8.75630808423593E-02 8.03480134119861E-02 8.11003773717593E+00 7.98380404035186E+00 5.52329528986263E-02 8.04090064365429E+00 -9.53911453672187E-02 8.05173192963003E+00 8.08043573855939E+00 8.07193964174855E+00 8.11505407018192E+00 8.01865898488034E+00 4.02490687635401E+00 4.08442193641195E+00 4.07233431131885E+00 1.21418047579883E+01 3.99270840339543E+00 4.08315028362815E+00 4.07988848954719E+00 1.21120415090093E+01 4.05635840941797E+00 1.21544904729042E+01 1.21179509442144E+01 4.02375636995600E+00 4.03712585274220E+00 4.06482434443239E+00 1.21565482647309E+01 1.21273107913015E+01 4.08263984331541E+00 1.21382481779473E+01 4.07544477532690E+00 1.21005159365191E+01 1.20791494500664E+01 1.21719397896240E+01 1.21362596519611E+01 1.21055116662258E+01 3.96672928322070E+00 4.50711779611900E+00 1.41751908877519E-01 4.59902438069400E-02 3.52477986434228E+00 3.53890873435746E+00 3.72874205519929E+00 3.68861051562384E-02 3.23805810073476E+00 1.20541528796679E+01 3.53891199941532E+00 8.15701188299697E-02 8.00092789933577E+00 4.48639989418872E+00 3.60764924825789E+00 1.24717835608151E+01 -1.33194756316486E-01 5.12760510856142E+00 4.00725187964864E+00 1.15808120342503E+01 1.32174126165425E-01 -1.46953470743838E-01 1.25268875566150E+01 4.50700230005213E+00 4.25285240961311E+00 8.05127332137361E+00 5.11829406848553E+00 1.22968288739132E+01 1.25269833929307E+01 1.31260728008835E-02 8.08593129322370E+00 1.16294375506387E+01 3.38063847976416E+00 1.18875789681861E+01 8.21893680477837E+00 3.61216583398427E+00 3.96667245765516E+00 3.56108989287147E+00 8.00620490019072E+00 2.87036235045342E-02 4.47055906034413E+00 1.15653702607679E+01 4.21789041175899E+00 -7.68756571051794E-02 1.31729087131570E+01 1.21589357926466E+01 4.49956733662621E+00 8.00780194270028E+00 8.19401846891164E+00 3.48743824026538E+00 1.13773708232239E+01 1.16535740360736E+01 1.44363441246356E-01 1.15809637779697E+01 3.94922198596231E+00 1.31689451053115E+01 7.91085655180387E+00 1.16170460723858E-01 1.13510839031451E+01 1.13641482574860E+01 3.73101793099433E+00 8.15997668590938E+00 1.12855358064572E+01 1.21441804587363E+01 1.15340811001383E+01 7.55671211477927E+00 7.91493021662207E+00 1.26791931266011E+01 1.25639472925406E+01 1.24410592852273E+01 8.10235315263865E+00 1.32482496293644E+01 Reduced coordinates (xred) 7.62880588485431E-04 4.00584976061318E-03 1.45660686399058E-03 5.00213144277985E-01 -2.11609657640750E-03 -1.84943649622543E-03 5.92135670800065E-03 5.01799095299243E-01 1.20994807427812E-03 5.01087958980795E-01 4.96384131861186E-01 2.03308764688368E-03 5.42793739751248E-03 4.98068344123149E-03 5.02732164119557E-01 4.94907078510118E-01 3.42382894399562E-03 4.98446433057204E-01 -5.91319035773128E-03 4.99117852354529E-01 5.00897169350230E-01 5.00370505816138E-01 5.03043120989274E-01 4.97067697518430E-01 2.49499473356796E-01 2.53188745331879E-01 2.52439446978524E-01 7.52656890154761E-01 2.47503526048486E-01 2.53109916998803E-01 2.52907722033702E-01 7.50811899655908E-01 2.51449118696871E-01 7.53443263426965E-01 7.51178218931555E-01 2.49428154752611E-01 2.50256914029951E-01 2.51973912534955E-01 7.53570823639614E-01 7.51758425378729E-01 2.53078275375003E-01 7.52436421737862E-01 2.52632261161744E-01 7.50097442314461E-01 7.48772957728557E-01 7.54524927044476E-01 7.52313155237160E-01 7.50407122008715E-01 2.45893109459732E-01 2.79391188674504E-01 8.78704220960731E-03 2.85088375007979E-03 2.18497159528986E-01 2.19372992370890E-01 2.31140547504616E-01 2.28652838273900E-03 2.00723598247288E-01 7.47223448300950E-01 2.19373194768173E-01 5.05644038854495E-03 4.95968567366772E-01 2.78106909117372E-01 2.23634139906300E-01 7.73111906892629E-01 -8.25659389788259E-03 3.17854502841711E-01 2.48405059867136E-01 7.17881578966340E-01 8.19332617691294E-03 -9.10948120910423E-03 7.76527741930383E-01 2.79384029202560E-01 2.63629561890346E-01 4.99089423741901E-01 3.17277321886548E-01 7.62266661627513E-01 7.76533682716352E-01 8.13670564728700E-04 5.01237832634293E-01 7.20895820314849E-01 2.09561996394544E-01 7.36897717925956E-01 5.09482695461158E-01 2.23914118001377E-01 2.45889586906512E-01 2.20747977566250E-01 4.96295682744757E-01 1.77930550142321E-03 2.77124953553387E-01 7.16924360707651E-01 2.61462306766172E-01 -4.76543595937177E-03 8.16573870520712E-01 7.53718823823438E-01 2.78923144139581E-01 4.96394681622820E-01 5.07938035704629E-01 2.16182394038086E-01 7.05270485947427E-01 7.22392014038004E-01 8.94892817882241E-03 7.17890985389700E-01 2.44807851693514E-01 8.16328170905680E-01 4.90385145323949E-01 7.20127686444123E-03 7.03640989187053E-01 7.04450833893510E-01 2.31281626498424E-01 5.05827823669393E-01 6.99577736022302E-01 7.52804157185697E-01 7.14984780653091E-01 4.68432127963727E-01 4.90637667247561E-01 7.85968993782464E-01 7.78825033490218E-01 7.71207343429693E-01 5.02255805323212E-01 8.21244169609221E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36575E+00 5.38955E-01 (free atoms) -7.44289745418329E-02 -5.08164437530553E-03 -1.21367667336538E-02 2.54983663180212E-01 -2.48466022073121E-01 -3.16700394435167E-01 -1.19326769879347E-01 -4.08289816126066E-02 7.44744214020642E-02 -4.05408681652716E-02 -2.27896310134007E-02 -2.25777516792780E-01 -2.18200195186663E-01 -6.99747739220771E-02 2.14377063275852E-01 4.50821428541240E-02 -8.42253590968199E-02 3.14925596062601E-01 -1.08046629289226E-01 9.95958331416144E-02 1.15585036184935E-01 1.24757144932924E-01 -6.92978646095959E-02 3.17254089608753E-01 6.68623784173634E-02 8.57993345616157E-02 -3.99379853770045E-02 -4.42016461559844E-01 1.39924893654339E-01 -8.83493573048063E-02 -9.25969248369579E-02 -3.93085008126906E-02 8.59121048163733E-02 5.13894079797953E-01 -1.73629384004704E-01 3.41611748230871E-01 -1.35778292615600E-01 2.92629500337832E-02 1.54073435423040E-01 -7.62760026384847E-01 4.58778291929295E-01 -3.76379487339835E-01 -6.33158411908751E-02 5.45637594141575E-01 -1.76478146258837E-01 -7.25513398052772E-01 5.89322850104266E-01 -6.27525019903199E-01 4.32695685653977E-01 -3.13700764426636E-02 -9.12022722168514E-01 1.75622560186942E-01 8.11974372119853E-02 -3.61237956151213E-02 -1.60146565666248E-02 -3.19146686639867E-01 -1.43347078106774E-01 -8.33735070207935E-01 -9.31866273680648E-02 -1.65213320654926E+00 8.74022940142231E-01 -2.02504579733024E-01 -4.47476564112405E-01 -2.12258209942150E-01 1.78120372450439E-01 2.47593731097608E-01 8.74515752326914E-01 2.12739370027957E-01 -9.41915347516820E-01 -2.54135553695715E-01 1.30882206699918E-01 2.41591850003875E-01 8.43436856966115E-02 1.40401488794074E-01 1.94281870288692E-01 -7.29618688253810E-01 4.87849331587180E-01 -1.08979747998669E+00 -2.19286555015372E-01 2.35666351273309E-01 -2.87135306232740E-01 -7.48209554048874E-02 -2.59523929812427E-01 -3.02570085395357E-02 2.44299593075146E-01 -7.60604729255967E-02 6.74497055513828E-01 -1.10697760764089E-01 3.19193873513747E-01 2.40846575168947E-01 5.02407982688200E-01 -4.76083421308207E-01 -1.58087355833238E-01 -6.36653378809533E-01 -4.85046241691950E-02 2.36574769668853E+00 1.56976129042609E+00 -1.80206023846364E-01 5.27187948699438E-01 -5.57621229509576E-01 -7.93766165867142E-01 4.85786765316223E-01 1.16533312459847E-01 1.24002420255506E-01 1.54892752629020E+00 -1.15190952385175E-01 3.47347921841381E-02 -3.84297857618447E-01 -2.05164896843193E-01 -1.14307648070615E-01 4.63380478759370E-02 -4.00537394509604E-02 -4.54077264436829E-01 6.95367803018462E-01 1.85516874654429E+00 6.20588248760010E-01 2.01741169022046E-01 -9.47174929830567E-01 -7.11357958184434E-01 -1.14224313756344E+00 Reduced forces (fred) 1.20068266037982E+00 8.19767076626409E-02 1.95789414806222E-01 -4.11337741713119E+00 4.00823531740410E+00 5.10898711791373E+00 1.92497054265792E+00 6.58650083048905E-01 -1.20141580573597E+00 6.54002258427287E-01 3.67640626015409E-01 3.64222604416428E+00 3.51998925774352E+00 1.12882782853623E+00 -3.45831477919651E+00 -7.27261762652514E-01 1.35871720461466E+00 -5.08035620307541E+00 1.74300015684275E+00 -1.60667254433293E+00 -1.86460917406061E+00 -2.01257294758591E+00 1.11790797804590E+00 -5.11791928711468E+00 -1.07861889662822E+00 -1.38410845929843E+00 6.44276598298691E-01 7.13057655656741E+00 -2.25725793752306E+00 1.42524523580477E+00 1.49376667810652E+00 6.34121800305019E-01 -1.38592766062866E+00 -8.29010092754193E+00 2.80097625944993E+00 -5.51085521744367E+00 2.19036527915481E+00 -4.72067725148846E-01 -2.48550115699387E+00 1.23047877973435E+01 -7.40097715263522E+00 6.07172578896121E+00 1.02140642287793E+00 -8.80218493093611E+00 2.84693227944264E+00 1.17039279699547E+01 -9.50691221854876E+00 1.01231867695394E+01 -6.98021449555083E+00 5.06059731057098E-01 1.47126824616488E+01 -2.83313002880960E+00 -1.30987099483567E+00 5.82746373830566E-01 2.58347244065236E-01 5.14845052111775E+00 2.31246436160662E+00 1.34497519052419E+01 1.50327971531066E+00 2.66520895384159E+01 -1.40996728150961E+01 3.26678876109310E+00 7.21865852328953E+00 3.42413359541260E+00 -2.87342454975560E+00 -3.99416358451309E+00 -1.41076228244657E+01 -3.43189563399302E+00 1.51949080619595E+01 4.09969577824785E+00 -2.11138198670887E+00 -3.89734168681442E+00 -1.36062604048814E+00 -2.26494633473429E+00 -3.13414062625144E+00 1.17701542049734E+01 -7.86994899392827E+00 1.75805315819607E+01 3.53751433339173E+00 -3.80175198369558E+00 4.63204532238621E+00 1.20700606639700E+00 4.18662065946201E+00 4.88103802746413E-01 -3.94102279587781E+00 1.22700187049767E+00 -1.08809361410389E+01 1.78576801185956E+00 -5.14921173624417E+00 -3.88531896882019E+00 -8.10480806652895E+00 7.68014220776051E+00 2.55025342136857E+00 1.02704447738856E+01 7.82472975701944E-01 -3.81640652142922E+01 -2.53232719374725E+01 2.90707012235820E+00 -8.50455662812941E+00 8.99550404198453E+00 1.28049765245278E+01 -7.83667582883809E+00 -1.87990669612840E+00 -2.00039778543817E+00 -2.49871832098984E+01 1.85825184362551E+00 -5.60339074186093E-01 6.19946434710369E+00 3.30970479809285E+00 1.84400244437126E+00 -7.47521928697489E-01 6.46143934377452E-01 7.32514052810938E+00 -1.12176214815564E+01 -2.99274437108137E+01 -1.00112832953626E+01 -3.25447347650048E+00 1.52797552511601E+01 1.14755734708556E+01 1.84265810143525E+01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.05152E-03 9.14672E-04 (free atoms) -8.46068237476091E-06 -5.48946402337599E-05 -4.17872398920051E-05 -3.79683562044693E-06 1.37253656716814E-06 -2.80616775117598E-05 7.54745462096668E-06 2.54503544903934E-05 8.47714654584850E-06 -3.29613488872197E-06 -3.53071208703889E-06 -5.28095331528073E-06 -1.25787796729683E-05 -4.08484811972275E-05 6.78550250888190E-05 2.09095414182234E-05 -3.65267249198133E-05 4.60259641345964E-05 4.37802634955193E-06 -8.86680186971636E-06 -2.71622000676991E-05 2.42589370087234E-05 2.38208953399291E-05 5.97657901345308E-06 -3.57834568650065E-05 2.82926854724697E-05 -2.80032805026296E-05 3.12620201590531E-05 -2.23376185565366E-05 2.36318465210180E-05 -2.21120067575128E-06 2.77292957157264E-06 3.27361339675612E-05 -8.79054325852590E-07 -1.18972663930579E-05 4.94358500960439E-05 2.38699188200266E-05 -1.65553246023243E-05 -1.59323324786521E-05 -6.80193643033730E-06 -5.69151025585033E-06 -1.54249661354290E-05 -6.64239988647392E-05 8.59039924641575E-05 -1.15119185838810E-04 8.16353623739606E-05 -3.17850730538767E-05 -3.65368371172954E-05 -1.10523045627330E-03 -1.50635473067942E-04 1.89048633057702E-03 6.29807034952983E-04 8.57733384120034E-04 -1.80480289226068E-04 -7.02409573652599E-04 1.33916429087747E-03 -1.23898545918548E-03 1.19467913013865E-03 2.12362191562417E-04 7.38663636545442E-05 -1.44885084449769E-05 1.32732019662360E-04 2.50800074278211E-04 9.63586166825590E-04 7.18170874325801E-04 1.99066960268127E-04 -1.34878085656059E-03 2.82085005494305E-04 -1.78183482546329E-03 -1.06536902345702E-03 -8.72775281958738E-04 -1.06969890523216E-03 -1.07764438311991E-03 -2.18075971906021E-03 3.68967353143871E-04 2.16957442081873E-03 -3.37746324649233E-04 -4.65748712608501E-04 2.38053654280818E-04 -3.13298112247045E-04 6.55084587723017E-04 3.29267562894655E-04 -2.48802943810862E-04 4.09670232305695E-05 -8.03042213698144E-04 3.01548190505733E-04 -1.16715311290789E-04 1.24884936638651E-04 -1.87570341224777E-04 -1.86198742792915E-04 -2.13977158044287E-03 -3.51972085669003E-03 -8.14360647441060E-04 6.09051090757085E-04 -2.52955136615846E-04 4.84480624475176E-04 1.53274911085467E-04 -5.61970680653579E-04 5.77030056130171E-05 7.37750380629564E-04 -5.34909536733047E-04 -1.26255142807277E-05 8.43582571276780E-05 -4.33509684995252E-04 2.88851951493300E-03 1.97120940609206E-03 1.19214137637889E-03 1.20397249424899E-03 2.44827099524525E-04 4.05152493034114E-03 -3.42717549743634E-04 -8.75894540001018E-05 3.50588454088823E-05 8.73634075606526E-04 -2.66619583827394E-03 -9.20474168691938E-04 -1.50902514272076E-03 9.89410549390225E-04 1.82472657292236E-03 -1.18423772481503E-04 Kinetic energy of ions (ekin) [Ha]= 1.47384356312339E+00 Total energy (etotal) [Ha]= -1.16339225555276E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 1.77246E+01 Relative = 1.51201E-02 --- Iteration: (47/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -499.73732753997 -4.997E+02 1.017E+03 2.626E+06 ETOT 2 -1063.3516149268 -5.636E+02 1.203E+02 1.029E+05 ETOT 3 -1064.2749300844 -9.233E-01 2.432E+02 1.583E+04 ETOT 4 -1069.2217122130 -4.947E+00 1.084E+02 4.267E+03 ETOT 5 -1079.4021144630 -1.018E+01 8.783E+01 1.999E+03 ETOT 6 -1070.9235398963 8.479E+00 3.331E+02 2.796E+03 ETOT 7 -1078.6141538262 -7.691E+00 2.094E+02 1.041E+03 ETOT 8 -1081.5698215303 -2.956E+00 1.157E+02 1.645E+03 ETOT 9 -1079.8285334073 1.741E+00 8.840E+01 2.212E+03 ETOT 10 -1076.2401017424 3.588E+00 1.142E+02 1.190E+03 ETOT 11 -1080.4140529084 -4.174E+00 6.135E+02 5.854E+02 ETOT 12 -1080.1213790532 2.927E-01 1.361E+02 1.580E+03 ETOT 13 -1076.4896347483 3.632E+00 4.744E+02 1.646E+03 ETOT 14 -1076.1682805914 3.214E-01 3.009E+02 8.234E+02 ETOT 15 -1083.5435704176 -7.375E+00 7.065E+01 1.768E+03 ETOT 16 -1073.9365837928 9.607E+00 3.527E+02 1.357E+03 ETOT 17 -1071.2366500543 2.700E+00 1.812E+02 1.073E+03 ETOT 18 -1079.4076717121 -8.171E+00 7.651E+01 1.163E+03 ETOT 19 -1077.2996913929 2.108E+00 4.814E+02 1.249E+03 ETOT 20 -1081.4626494180 -4.163E+00 2.887E+02 8.177E+02 ETOT 21 -1072.3816155213 9.081E+00 4.592E+02 1.105E+03 ETOT 22 -1085.8673523097 -1.349E+01 9.436E+01 4.962E+02 ETOT 23 -1079.3954810348 6.472E+00 5.858E+01 1.255E+03 ETOT 24 -1077.1762970713 2.219E+00 1.002E+02 1.109E+03 ETOT 25 -1077.9674820596 -7.912E-01 1.973E+02 7.328E+02 ETOT 26 -1080.0853749724 -2.118E+00 2.487E+02 4.931E+02 ETOT 27 -1078.1094134920 1.976E+00 2.429E+02 9.470E+02 ETOT 28 -1083.5293090492 -5.420E+00 3.604E+02 7.350E+02 ETOT 29 -1079.1293706111 4.400E+00 1.432E+02 8.640E+02 ETOT 30 -1077.3365476678 1.793E+00 5.364E+02 7.480E+02 ETOT 31 -1080.6027494175 -3.266E+00 5.142E+02 4.631E+02 ETOT 32 -1080.3289393418 2.738E-01 2.190E+02 8.123E+02 ETOT 33 -1075.9596927082 4.369E+00 1.376E+02 7.939E+02 ETOT 34 -1082.2703597217 -6.311E+00 1.179E+02 1.198E+03 ETOT 35 -1082.6237227705 -3.534E-01 2.363E+02 9.118E+02 ETOT 36 -1083.7246535742 -1.101E+00 7.790E+01 7.925E+02 ETOT 37 -1082.9723148662 7.523E-01 3.226E+02 1.195E+03 ETOT 38 -1084.6170158258 -1.645E+00 3.137E+02 7.890E+02 ETOT 39 -1072.9022495286 1.171E+01 2.661E+02 1.206E+03 ETOT 40 -1084.8622511854 -1.196E+01 1.044E+02 6.325E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32201289E-03 sigma(3 2)= -1.09806307E-03 sigma(2 2)= 1.83910308E-03 sigma(3 1)= 8.83509222E-05 sigma(3 3)= 1.28257681E-03 sigma(2 1)= -1.19474959E-04 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 6.325E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.49814776 2 2.00000 3.35229114 3 2.00000 4.47777375 4 2.00000 4.48686986 5 2.00000 4.50361182 6 2.00000 4.21498466 7 2.00000 4.77930064 8 2.00000 4.82337791 9 2.00000 10.23998423 10 2.00000 10.19948176 11 2.00000 9.64110223 12 2.00000 10.24980057 13 2.00000 9.63479348 14 2.00000 9.75624502 15 2.00000 10.31078619 16 2.00000 9.92435231 17 2.00000 5.32030845 18 2.00000 5.36313198 19 2.00000 5.23775259 20 2.00000 5.15164043 21 2.00000 4.89529011 22 2.00000 4.97970818 23 2.00000 4.91976487 24 2.00000 5.47607278 25 2.00000 5.21770312 26 2.00000 5.19205381 27 2.00000 5.45509096 28 2.00000 5.40900278 29 2.00000 5.57995009 30 2.00000 5.23411456 31 2.00000 5.45576830 32 2.00000 5.47195067 33 2.00000 4.56043067 34 2.00000 4.70995648 35 2.00000 5.13255349 36 2.00000 5.52808502 37 2.00000 5.86085481 38 2.00000 5.25060385 39 2.00000 4.78198559 40 2.00000 4.98713494 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.39007129630903E-02 5.64979467512734E-02 1.53854725591853E-02 8.06844968485594E+00 -3.68021166328756E-02 -3.25873724263820E-02 9.63228530614082E-02 8.09903475427956E+00 1.77839410039616E-02 8.08264744337417E+00 8.00840695841508E+00 3.17321280749546E-02 8.80606849439127E-02 7.39312179459568E-02 8.12177701013289E+00 7.98594449803999E+00 4.95940542670286E-02 8.04691172176459E+00 -9.39115067032514E-02 8.05089383209771E+00 8.07924967003509E+00 8.07498103163000E+00 8.11830433440602E+00 8.02059618126736E+00 4.01825547206765E+00 4.08868844581357E+00 4.06948102121979E+00 1.21448445559466E+01 3.98983860858505E+00 4.08447499833681E+00 4.07794434384350E+00 1.21132963166777E+01 4.06052364726424E+00 1.21522132583151E+01 1.21173827539209E+01 4.02857053041321E+00 4.03995587849612E+00 4.06274833885812E+00 1.21542428020988E+01 1.21294075302781E+01 4.08208357657196E+00 1.21358904465364E+01 4.06278943935787E+00 1.21174244153256E+01 1.20579957997066E+01 1.21829975926910E+01 1.21322857900532E+01 1.21005775712116E+01 3.82300847303375E+00 4.49660067444983E+00 3.47121612934275E-01 1.61268917426190E-01 3.67417160638966E+00 3.50283773571543E+00 3.63484886028722E+00 2.00243034398780E-01 3.05165367652755E+00 1.22263339049370E+01 3.56060826304023E+00 4.42503893739984E-02 8.00910508100627E+00 4.50124044290248E+00 3.63814247548768E+00 1.25630722355683E+01 2.77935028765401E-02 5.16114431683980E+00 3.82272478840557E+00 1.16300412693263E+01 -2.08842710049499E-01 -1.92548287338866E-01 1.24053337541383E+01 4.38746754236323E+00 4.12096200531880E+00 7.72571285306838E+00 5.19556514902327E+00 1.25263433876844E+01 1.25023522126973E+01 -1.29680742831531E-01 8.11220907491570E+00 1.15969551095262E+01 3.44390158940369E+00 1.19085894916697E+01 8.10847500178417E+00 3.56994539033296E+00 3.86842061436554E+00 3.60108899572280E+00 8.03769599746136E+00 8.78375347483882E-03 4.44163262918640E+00 1.15414726918575E+01 3.93498851068054E+00 -6.87249057601726E-01 1.30423296923696E+01 1.22712013305004E+01 4.45573684261577E+00 8.15033061547655E+00 8.19197482301735E+00 3.44704910376995E+00 1.13528042471823E+01 1.18406244000351E+01 -1.68084837967533E-02 1.16050090801948E+01 3.95920108690001E+00 1.30864964433881E+01 8.47899693334541E+00 4.35364480380527E-01 1.15446880169265E+01 1.15223713256962E+01 3.72019098346276E+00 8.81094489945233E+00 1.12559657196483E+01 1.21318590426531E+01 1.15554262628887E+01 7.88488612354737E+00 7.51915825942466E+00 1.25257784606931E+01 1.23250666928212E+01 1.25629364655878E+01 8.35488932820990E+00 1.32014076973354E+01 Reduced coordinates (xred) 8.61689641554325E-04 3.50224449738130E-03 9.53728227456397E-04 5.00154167293659E-01 -2.28132202815970E-03 -2.02005475113729E-03 5.97094587510439E-03 5.02050101522251E-01 1.10240660243949E-03 5.01034270456780E-01 4.96432185869962E-01 1.96703911081873E-03 5.45878331894413E-03 4.58291347074639E-03 5.03459868513802E-01 4.95039763087013E-01 3.07427992780311E-03 4.98819053062808E-01 -5.82146921268144E-03 4.99065899626340E-01 5.00823646289631E-01 5.00559038171545E-01 5.03244601231450E-01 4.97187782154721E-01 2.49087160248068E-01 2.53453221475422E-01 2.52262574718141E-01 7.52845323828633E-01 2.47325630679517E-01 2.53192034581225E-01 2.52787206617048E-01 7.50889683779129E-01 2.51707317130021E-01 7.53302101442811E-01 7.51142997451076E-01 2.49726579172262E-01 2.50432344159611E-01 2.51845223272475E-01 7.53427910590885E-01 7.51888399881618E-01 2.53043793022045E-01 7.52290268606028E-01 2.51847771046463E-01 7.51145579994932E-01 7.47461666613884E-01 7.55210387882814E-01 7.52066819984276E-01 7.50101262980081E-01 2.36984017261172E-01 2.78739244070990E-01 2.15176803534685E-02 9.99687972982455E-03 2.27757786447749E-01 2.17136991528855E-01 2.25320213419379E-01 1.24128416285545E-02 1.89168596578975E-01 7.57896757385205E-01 2.20718121871959E-01 2.74303212069513E-03 4.96475461708184E-01 2.79026858125425E-01 2.25524380940069E-01 7.78770789687702E-01 1.72288814212738E-03 3.19933560832201E-01 2.36966431968517E-01 7.20933244160724E-01 -1.29459258990252E-02 -1.19358528688043E-02 7.68992757734691E-01 2.71974203333935E-01 2.55453823314737E-01 4.78908294616864E-01 3.22067269702021E-01 7.76494009507305E-01 7.75006823416202E-01 -8.03876413416408E-03 5.02866762916298E-01 7.18882270138437E-01 2.13483605769089E-01 7.38200136765731E-01 5.02635291901337E-01 2.21296919944503E-01 2.39799065085719E-01 2.23227477192634E-01 4.98247780625732E-01 5.44495048803015E-04 2.75331836454866E-01 7.15442977152503E-01 2.43925534488189E-01 -4.26018000426164E-02 8.08479423141247E-01 7.60678038888811E-01 2.76206140862606E-01 5.05229874557305E-01 5.07811352382501E-01 2.13678716662555E-01 7.03747631388837E-01 7.33987056788873E-01 -1.04193910171041E-03 7.19381526767718E-01 2.45426444993934E-01 8.11217270613873E-01 5.25603531821316E-01 2.69877569618687E-02 7.15642291555548E-01 7.14258904838771E-01 2.30610476136397E-01 5.46180614787409E-01 6.97744719430220E-01 7.52040366390480E-01 7.16307943406546E-01 4.88775267537481E-01 4.66104206493410E-01 7.76458990315270E-01 7.64017092423233E-01 7.78762373458541E-01 5.17910240256535E-01 8.18340490659302E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.09834E+00 8.66841E-01 (free atoms) 2.08428729783277E-01 -3.55450762869625E-01 -2.15868226571205E-01 1.11832165028184E+00 8.21108012299320E-01 -2.67272696979293E+00 3.28703894188805E-01 2.25795702684587E-01 -5.75714444358438E-02 2.31002831011892E-01 -4.19414987865903E-01 -2.41393653540587E-01 2.72316993009917E-01 -6.65112185184904E-01 -2.91827561689427E-01 3.84963562948961E-01 -1.42261273033756E-02 6.76461595123706E-01 1.23166274427603E-01 5.72426894425678E-02 -4.39340350511886E-02 9.44717296508207E-02 -7.28568394145742E-02 -1.28033951552623E-02 -6.39435637332088E-02 -1.72590336044371E-01 -1.50686353282894E-03 -1.37266688602602E-01 -1.88656020538246E-01 -1.00078610771133E-01 7.11701100230664E-01 7.08191369515482E-01 -1.93764295324925E-02 -6.75186068749604E-01 6.12568265532702E-01 -3.44077926715459E-01 1.24859802380539E+00 4.02564837730187E-01 1.04624678104676E+00 -1.70422233774000E+00 -9.87794287703858E-01 8.51036797003067E-01 -7.83655748190064E-01 2.55982696752675E-01 2.38964915452371E-02 -7.17308115590577E-01 7.26095062573681E-01 1.55353016687123E-01 9.65361844665673E-01 -4.31924365941188E-01 -1.32225394885906E+00 -3.89611385698995E-01 -4.56168900335094E-01 2.89724922685451E-01 1.16728440513935E+00 -1.36898562896964E+00 8.09254096669160E-01 -2.42484556761882E+00 -4.51857670344097E-01 -1.07083295449960E+00 1.22374361960650E+00 -3.79933691636875E-01 -1.40108048930978E+00 -6.65912745208094E-01 -1.63457599701468E+00 2.01655294668219E-01 1.54354215833181E-01 -4.18844070370867E-02 6.72556964187305E-01 9.99950954331839E-01 2.69209856448143E-01 9.66071189977528E-01 3.84835029614313E-01 1.30649167247283E+00 -1.49867800718210E-01 -1.31145422783059E+00 4.48525996434982E-01 1.82554296658960E-01 -4.19461359776226E-01 1.00743782376067E+00 -6.19512638350259E-02 -6.19024366578247E-01 3.17182959722611E-02 -8.72922492200389E-02 3.63591026058889E-01 -6.12265599312171E-01 8.19939160324730E-01 1.04331246081790E+00 4.02223089655454E-01 -1.63905478137546E-01 4.53059531009372E-01 1.34874500246182E+00 -2.26005103878495E-02 -3.64649816251386E-01 -2.00266171273476E-02 -1.90249976363492E-01 1.59915620195341E+00 -2.35273134091304E+00 2.02419343409662E+00 -3.09834330632699E+00 9.67355859653417E-01 4.47601056014178E-01 -4.28543807670975E-01 4.61799360326505E-01 -1.33710556393647E+00 -1.86685194912471E-01 3.71882041264499E-01 2.07893618913804E-01 -1.99292442951511E-01 -6.79840927921179E-01 3.01628993645629E-02 7.57133976060578E-02 3.79177578482532E-01 -1.66843936493888E-01 1.88507782099947E+00 1.56205651138005E+00 6.15324452846056E-01 -8.47708553544759E-01 -1.05987503136711E+00 -4.47767792631420E-02 Reduced forces (fred) -3.36235670740182E+00 5.73410516836373E+00 3.48237011414567E+00 -1.80406813675237E+01 -1.32460531498067E+01 4.31162319286850E+01 -5.30262667974816E+00 -3.64251941761314E+00 9.28738243307193E-01 -3.72652042302070E+00 6.76597127038154E+00 3.89414439626616E+00 -4.39299739982320E+00 1.07295401135749E+01 4.70774043708580E+00 -6.21020345579342E+00 2.29494823523579E-01 -1.09126279473513E+01 -1.98690914336979E+00 -9.23434792300787E-01 7.08740573294242E-01 -1.52401088938927E+00 1.17532109388379E+00 2.06543414732579E-01 1.03153279606457E+00 2.78421441533002E+00 2.43086100079143E-02 2.21437597209224E+00 3.04338483810786E+00 1.61446067700775E+00 -1.14811090127261E+01 -1.14244902988682E+01 3.12579114557851E-01 1.08920512511162E+01 -9.88190552471827E+00 5.55063942463011E+00 -2.01422900986635E+01 -6.49414590643837E+00 -1.68779749581930E+01 2.74923875137671E+01 1.59350236996970E+01 -1.37288620701397E+01 1.26418760214133E+01 -4.12949375213350E+00 -3.85496417475866E-01 1.15715609658878E+01 -1.17133113385784E+01 -2.50614326641146E+00 -1.55731452034298E+01 6.96777162353149E+00 2.13305019824169E+01 6.28518178538667E+00 7.35888264225692E+00 -4.67382082165842E+00 -1.88305448732851E+01 2.20843739569346E+01 -1.30548266678842E+01 3.91174276558436E+01 7.28933420192217E+00 1.72745972727102E+01 -1.97413407057775E+01 6.12906194732122E+00 2.26021258477128E+01 1.07424546880986E+01 2.63688579450398E+01 -3.25308815783599E+00 -2.49003068560697E+00 6.75676127197679E-01 -1.08496387326083E+01 -1.61311341381128E+01 -4.34287330479006E+00 -1.55845883090404E+01 -6.20812996563529E+00 -2.10762261165788E+01 2.41765617193174E+00 2.11562816891016E+01 -7.23558788716586E+00 -2.94495228404700E+00 6.76671933857671E+00 -1.62519117567628E+01 9.99393162853846E-01 9.98605486476714E+00 -5.11677182510205E-01 1.40819204710587E+00 -5.86542328637413E+00 9.87702293584599E+00 -1.32271973170201E+01 -1.68306387233398E+01 -6.48863285201198E+00 2.64411093599581E+00 -7.30872252844246E+00 -2.17578536812924E+01 3.64589746203918E-01 5.88250361070933E+00 3.23067892294511E-01 3.06909841447466E+00 -2.57974684555827E+01 3.79540863347340E+01 -3.26541373508843E+01 4.99822428927834E+01 -1.56053125043373E+01 -7.22066681735427E+00 6.91323670991171E+00 -7.44971280246355E+00 2.15700871280116E+01 3.01159162625634E+00 -5.99917332465695E+00 -3.35372433880730E+00 3.21497081035452E+00 1.09671430917364E+01 -4.86585640562020E-01 -1.22140287735580E+00 -6.11686438636739E+00 2.69151392681259E+00 -3.04099346668884E+01 -2.51989790171470E+01 -9.92636813267807E+00 1.36751710951597E+01 1.70978248748644E+01 7.22335660001494E-01 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 5.34249E-03 1.09233E-03 (free atoms) 6.88082400335239E-07 -5.27121388996230E-05 -5.35400481484539E-05 2.65399306324939E-05 -4.88833009981954E-05 -5.81745155832990E-05 -1.01469034462086E-05 2.07225828768139E-05 -1.58500545662774E-06 -1.07392761006331E-05 2.05074927883743E-06 -3.57265541150789E-05 -2.47399322006792E-05 -5.00771491272376E-05 1.02668008512339E-04 1.94869951378651E-05 -4.69161788175754E-05 7.88298875406039E-05 -4.34757212789670E-06 7.37708494450042E-06 7.19373875768536E-06 3.54584978863558E-05 1.19587863545854E-05 5.30213213928290E-05 -3.70003299851542E-05 3.45575781896038E-05 -2.16438763074856E-05 -1.76979983908574E-05 -6.62142048997612E-06 1.05810935101145E-06 -2.02469485213906E-05 4.73493940685822E-06 3.39180860665105E-05 2.86304604397451E-05 -1.82450515314317E-05 5.95834029044944E-05 6.71533855728819E-06 -1.08423401703909E-05 -1.81498748634861E-06 -5.07190538533042E-05 3.50230128841101E-05 -4.67662063681459E-05 -8.64245061252147E-05 1.54247831123153E-04 -1.50402198383514E-04 9.83882233955166E-06 2.41021527306044E-05 -8.44000733014488E-05 -4.45635350412500E-04 -1.01860581343717E-04 3.14100085101382E-04 9.31681589858897E-04 1.04655043844114E-03 -2.70839700427467E-04 -6.19288598554427E-04 6.96216631443718E-04 -1.35201727520102E-03 1.87426015128469E-04 3.66590366902301E-05 -2.05422490800573E-03 1.01262228302594E-03 -1.27373425752309E-04 -2.96198102220510E-04 3.51812564379883E-04 1.22734588807738E-03 4.86940717750882E-04 -2.21740608719276E-04 5.49195157161611E-04 -3.22014241803170E-03 -5.71383505154175E-04 -6.35161633699100E-04 -5.00595000162183E-04 -7.52529774128830E-04 -1.93203682855936E-03 7.08617544182378E-04 6.69219984775097E-04 3.78118180188023E-04 -2.11242221793567E-03 -7.25173951798908E-05 5.07513556307897E-05 8.99550953449382E-05 5.24415424680399E-05 -9.92989564049904E-04 -3.03801730039630E-04 -3.61233189147687E-04 1.72764049818194E-04 9.42821084005703E-04 -2.49267206567181E-04 1.65304435573144E-04 1.11456787709682E-04 -1.26096029826594E-03 -4.43448355806069E-03 -1.01046605146189E-03 1.99885900237370E-05 -3.34166621213908E-04 3.51242637570642E-03 1.71147752431559E-03 -4.56803427879869E-04 4.21750440214572E-04 5.86057659350617E-04 -1.90488469050060E-03 6.87785074685567E-04 1.91974967884700E-04 -3.92122948590071E-04 5.34249204592550E-03 1.91893563981208E-03 1.27883114043893E-03 5.91740886785815E-04 -2.94780792852870E-04 4.04601034331449E-03 -1.38585621556039E-04 -1.22963078444727E-04 -3.62073198311346E-04 2.86697941382955E-03 -4.98091712889124E-04 -3.01333516684242E-04 -1.30917824216982E-03 -2.59562954917917E-04 8.36811037107721E-04 -1.55506962914867E-03 Kinetic energy of ions (ekin) [Ha]= 2.10611195934425E+00 Total energy (etotal) [Ha]= -1.08486225118539E+03 Difference of energy with previous step (new-old): Absolute (Ha)= 7.85300E+01 Relative = 6.98586E-02 --- Iteration: (48/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1011.5274470475 -1.012E+03 8.801E+01 5.409E+05 ETOT 2 -1095.8178364406 -8.429E+01 2.825E+02 2.561E+04 ETOT 3 -1095.1190622201 6.988E-01 3.114E+02 8.682E+03 ETOT 4 -1086.6509508269 8.468E+00 1.109E+02 5.922E+03 ETOT 5 -1094.7330346402 -8.082E+00 1.296E+02 3.059E+03 ETOT 6 -1086.1401730934 8.593E+00 1.095E+02 3.023E+03 ETOT 7 -1088.7096764103 -2.570E+00 4.665E+02 3.020E+03 ETOT 8 -1089.4506137153 -7.409E-01 1.101E+02 1.722E+03 ETOT 9 -1091.9005794774 -2.450E+00 1.010E+02 1.296E+03 ETOT 10 -1086.8650668664 5.036E+00 1.999E+02 2.225E+03 ETOT 11 -1089.3562118496 -2.491E+00 2.439E+02 1.067E+03 ETOT 12 -1083.4025979096 5.954E+00 1.001E+03 2.058E+03 ETOT 13 -1091.0307015577 -7.628E+00 2.452E+02 1.078E+03 ETOT 14 -1088.8527071704 2.178E+00 4.325E+01 1.441E+03 ETOT 15 -1083.1011291572 5.752E+00 8.214E+02 1.424E+03 ETOT 16 -1089.0762462205 -5.975E+00 1.649E+02 1.023E+03 ETOT 17 -1089.3152008872 -2.390E-01 6.153E+02 7.329E+02 ETOT 18 -1089.4477773400 -1.326E-01 1.607E+02 8.656E+02 ETOT 19 -1083.1402377092 6.308E+00 4.083E+02 1.709E+03 ETOT 20 -1089.6010899893 -6.461E+00 2.695E+02 1.571E+03 ETOT 21 -1087.8540082149 1.747E+00 1.094E+02 1.815E+03 ETOT 22 -1086.3068206352 1.547E+00 1.364E+03 7.487E+02 ETOT 23 -1095.7600192093 -9.453E+00 6.687E+01 9.214E+02 ETOT 24 -1086.0725318767 9.687E+00 3.802E+02 8.433E+02 ETOT 25 -1089.8596356859 -3.787E+00 4.317E+02 6.168E+02 ETOT 26 -1081.6686614441 8.191E+00 2.501E+02 9.457E+02 ETOT 27 -1090.0792570779 -8.411E+00 1.140E+02 9.896E+02 ETOT 28 -1091.3543388221 -1.275E+00 6.737E+02 8.947E+02 ETOT 29 -1088.6265093714 2.728E+00 1.777E+02 7.370E+02 ETOT 30 -1090.2450465373 -1.619E+00 6.298E+02 8.962E+02 ETOT 31 -1088.4294596184 1.816E+00 2.205E+02 1.446E+03 ETOT 32 -1088.0576937451 3.718E-01 2.194E+02 9.245E+02 ETOT 33 -1089.8378255965 -1.780E+00 1.870E+02 5.336E+02 ETOT 34 -1089.5517865002 2.860E-01 1.514E+02 8.379E+02 ETOT 35 -1085.3318316020 4.220E+00 1.250E+02 6.514E+02 ETOT 36 -1089.4861460468 -4.154E+00 6.795E+02 5.717E+02 ETOT 37 -1088.5672004682 9.189E-01 1.667E+02 5.271E+02 ETOT 38 -1091.3116204617 -2.744E+00 2.222E+02 1.687E+03 ETOT 39 -1087.6836597231 3.628E+00 3.292E+02 5.954E+02 ETOT 40 -1085.9398025719 1.744E+00 7.452E+02 8.484E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02105680E-03 sigma(3 2)= 2.96172496E-04 sigma(2 2)= 4.82775268E-04 sigma(3 1)= 1.20156948E-04 sigma(3 3)= 6.86698954E-04 sigma(2 1)= -2.03167787E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 8.484E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.73793993 2 2.00000 4.70222546 3 2.00000 4.63773080 4 2.00000 4.67923444 5 2.00000 4.38510606 6 2.00000 4.56345616 7 2.00000 4.67724609 8 2.00000 4.59296908 9 2.00000 10.20670250 10 2.00000 10.03932157 11 2.00000 9.18154990 12 2.00000 9.98017257 13 2.00000 9.82693006 14 2.00000 10.32106343 15 2.00000 10.28212632 16 2.00000 10.09367727 17 2.00000 5.59166093 18 2.00000 5.54596143 19 2.00000 5.12582736 20 2.00000 5.30019803 21 2.00000 5.40204994 22 2.00000 5.02632182 23 2.00000 5.24240352 24 2.00000 4.67284402 25 2.00000 5.27589935 26 2.00000 5.23107791 27 2.00000 5.03159410 28 2.00000 5.42973606 29 2.00000 5.22198272 30 2.00000 5.48581687 31 2.00000 6.50134749 32 2.00000 5.74641567 33 2.00000 5.67710732 34 2.00000 5.27393012 35 2.00000 5.82631091 36 2.00000 5.40148312 37 2.00000 5.54339750 38 2.00000 5.16999953 39 2.00000 5.45350699 40 2.00000 5.18345456 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.24443491762159E-02 5.40796414782183E-02 1.27898635487274E-02 8.07470908329032E+00 -4.39133721807177E-02 -4.14698745933041E-02 9.34935036308175E-02 8.09913005720569E+00 1.92017909072013E-02 8.08136568741502E+00 8.00804190458903E+00 2.56523073045001E-02 8.26150944022234E-02 7.03325835865386E-02 8.13057133887841E+00 7.98770143937943E+00 4.58497171351112E-02 8.05666662116242E+00 -9.62606597927980E-02 8.05320734661893E+00 8.08187448631092E+00 8.07903134132583E+00 8.11744582745285E+00 8.02926324915890E+00 4.01750681035698E+00 4.09133345204987E+00 4.06800553605736E+00 1.21382651583102E+01 3.99138411929744E+00 4.08336190549835E+00 4.07583909984291E+00 1.21129884968907E+01 4.06314202663127E+00 1.21602165649922E+01 1.21143019339081E+01 4.03567305053690E+00 4.03846892045366E+00 4.06265587639831E+00 1.21561852672337E+01 1.21171669805308E+01 4.08964444589223E+00 1.21288949366736E+01 4.05815987410185E+00 1.21313655027437E+01 1.20490690103897E+01 1.21739075540919E+01 1.21410800825072E+01 1.20886316515656E+01 3.87760221313820E+00 4.48674567985026E+00 2.04571925897795E-01 2.32326561778720E-01 3.73408995203051E+00 3.48474079427197E+00 3.60488433548840E+00 1.76129431444982E-01 2.96765464569455E+00 1.20916380826936E+01 3.54624380675336E+00 -3.29274862771176E-01 8.20345235594095E+00 4.46092520903826E+00 3.54840962781378E+00 1.25421460736911E+01 1.12274421298989E-01 5.22499325211159E+00 3.96290375790478E+00 1.16906510656826E+01 -5.11854357440915E-01 -2.61230171774673E-01 1.23998552298752E+01 4.40688330001969E+00 4.10234645478734E+00 7.66486595566174E+00 5.26001757732200E+00 1.24306728708683E+01 1.26026070289684E+01 -4.09358370786250E-01 8.07142781418772E+00 1.16395878217649E+01 3.39862949883314E+00 1.18980672766797E+01 8.02033889196839E+00 3.55140548797634E+00 3.89442581982562E+00 3.59564270283511E+00 8.19476911699186E+00 -2.11498178089019E-02 4.50361994745876E+00 1.15876616183098E+01 3.96569835210581E+00 -9.63772368717317E-01 1.29708155028646E+01 1.21629335106513E+01 4.43273401238343E+00 8.71028721784157E+00 8.53631397377476E+00 3.39607755468941E+00 1.14617209112668E+01 1.17707855679437E+01 -2.36613496853764E-01 1.17185207929068E+01 3.98761697953925E+00 1.30905205155934E+01 8.97935496098897E+00 4.99957588686275E-01 1.16068501312329E+01 1.14824964348432E+01 3.67206177242375E+00 8.96917875457228E+00 1.12578186821460E+01 1.21195878430474E+01 1.14616664604761E+01 8.13010799754519E+00 7.81531187404425E+00 1.26189264232643E+01 1.23021116441066E+01 1.23891466942437E+01 8.26971536006020E+00 1.29372357035347E+01 Reduced coordinates (xred) 7.71411280090661E-04 3.35233645961081E-03 7.92829329408839E-04 5.00542180398281E-01 -2.72214080200905E-03 -2.57067112086190E-03 5.79555766997051E-03 5.02056009243997E-01 1.19029753135403E-03 5.00954815839169E-01 4.96409556591784E-01 1.59015782463449E-03 5.12121725493150E-03 4.35983815371152E-03 5.04005019111801E-01 4.95148673914611E-01 2.84217265894378E-03 4.99423748360656E-01 -5.96709058397818E-03 4.99209311802666E-01 5.00986355713375E-01 5.00810112337255E-01 5.03191383346100E-01 4.97725043994787E-01 2.49040751546383E-01 2.53617182452224E-01 2.52171111044004E-01 7.52437474331557E-01 2.47421435159137E-01 2.53123035201730E-01 2.52656704897239E-01 7.50870602374986E-01 2.51869627536993E-01 7.53798217467946E-01 7.50952020865945E-01 2.50166856446944E-01 2.50340169294479E-01 2.51839491628059E-01 7.53548321830956E-01 7.51129621900075E-01 2.53512482850525E-01 7.51856624777674E-01 2.51560789476769E-01 7.52009772403774E-01 7.46908304933291E-01 7.54646906561895E-01 7.52611968332607E-01 7.49360748788817E-01 2.40368222119342E-01 2.78128343983593E-01 1.26811847685084E-02 1.44016635890701E-02 2.31472057644837E-01 2.16015182379421E-01 2.23462746057683E-01 1.09180663647955E-02 1.83961590653337E-01 7.49547114090220E-01 2.19827685300698E-01 -2.04113802815382E-02 5.08522831804969E-01 2.76527761891306E-01 2.19961942124659E-01 7.77473600329502E-01 6.95976574019820E-03 3.23891484882145E-01 2.45655969426197E-01 7.24690377613928E-01 -3.17292788479554E-02 -1.61933660293098E-02 7.68653150146142E-01 2.73177764424646E-01 2.54299866168266E-01 4.75136463534873E-01 3.26062603609391E-01 7.70563501226072E-01 7.81221507290768E-01 -2.53756673291991E-02 5.00338778198382E-01 7.21525024263711E-01 2.10677239534513E-01 7.37547876432960E-01 4.97171833078987E-01 2.20147652143741E-01 2.41411098672122E-01 2.22889867590979E-01 5.07984567539140E-01 -1.31105353913021E-03 2.79174360950181E-01 7.18306177017439E-01 2.45829203193541E-01 -5.97431706665038E-02 8.04046338558878E-01 7.53966637889069E-01 2.74780221156885E-01 5.39940957741244E-01 5.29156551019227E-01 2.10519047372692E-01 7.10499253516671E-01 7.29657825737834E-01 -1.46674058972518E-02 7.26417990818067E-01 2.47187914380992E-01 8.11466718346909E-01 5.56620166049633E-01 3.09918114654505E-02 7.19495651461416E-01 7.11787104975165E-01 2.27627000201126E-01 5.55989354401133E-01 6.97859582501972E-01 7.51279688458506E-01 7.10495878173085E-01 5.03976297101038E-01 4.84462437665017E-01 7.82233128281617E-01 7.62594134640333E-01 7.67989340005295E-01 5.12630401281401E-01 8.01964764374524E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.72634E+00 8.01406E-01 (free atoms) 4.41916845621050E-02 -1.69967760686181E-01 -1.83587676376192E-01 6.61944542303945E-03 -4.71855455726035E-02 8.84372169355175E-02 1.22957289864088E-01 9.90214000034131E-03 2.67660805340474E-03 -7.85868324053520E-02 3.26779942697724E-02 6.17814172136457E-02 5.05439281620918E-01 -7.71438613094663E-01 -6.64600823196400E-01 -5.12586273570419E-01 -6.55004584125121E-01 -8.99752996127379E-01 -1.07864002573516E-01 1.90974449633045E-01 -2.41670393649279E-01 -8.22530121996791E-02 2.63249601179506E-01 -5.56134911811414E-01 2.83803270029997E-01 -4.97754167119075E-01 3.08138566467231E-01 7.35018717900840E-02 -7.10397102714360E-02 -4.92986599671645E-02 1.00560673338827E+00 4.80683825672456E-01 2.26194177525363E+00 -8.59688970743744E-01 1.13895927953674E+00 1.62350499295114E+00 1.26811589721148E-01 -3.16832990835860E-01 -1.06009656196468E-01 2.16392419554606E-02 -6.50925158534648E-02 2.93977240938506E-01 -9.36654893646478E-01 1.23362778959158E-01 4.83511658267211E-01 2.37280543340584E-01 -2.11460825471978E-01 -2.28598700677934E-01 1.48734499768385E+00 1.06056703497012E-01 -1.32387450777928E+00 -6.51612701014674E-01 -8.76259450140288E-01 1.99850621983739E-01 6.28104425276355E-01 -1.31644119854226E+00 1.86227071304800E+00 -6.68287349107034E-01 -2.57735184474779E-01 8.61324544189822E-01 -5.65526455635248E-01 1.23392467665002E-01 -2.91513352834268E-01 -1.20522968272747E-01 -2.55964661147094E+00 -9.30296493273504E-01 2.20765740163246E-01 -3.24827895438442E-02 2.90453018964211E-01 -3.36254847376418E-01 1.05294303903892E+00 1.79119177600148E+00 1.76268990044007E-01 2.29644226862040E+00 -8.82677229813018E-01 -4.32599300159202E-01 6.62688405042071E-03 1.54188813878260E+00 5.55993055965619E-01 5.01141770474994E-03 2.07089593274551E+00 -3.65270071982522E-01 1.83392622571444E+00 4.66702439527981E-01 3.59269806533933E-01 -5.38713049160825E-01 -1.05857929041344E+00 4.46503567614216E-01 -1.86867281392959E-02 -4.35492485342996E-01 -1.71625259025452E-01 -1.56644710503078E-01 1.53980321455913E-01 -3.79149135036603E-01 1.49836473073575E-01 -2.11379312976530E+00 -5.95300002080639E-01 -4.76015049117300E-01 -2.88856373858794E-01 -5.62045594563932E-01 8.80487905399661E-01 -5.39777051783636E-01 1.11633619825607E-01 2.05552332646091E-01 -1.26838257193571E+00 7.23677807904124E-01 2.75762890914747E-01 2.02522720316067E-01 -4.90513021809612E-02 -2.39253432725644E-01 -3.59773102133303E-01 -1.51122157485300E-02 2.05504674412516E-01 -2.72634227791373E+00 2.44124632706431E-01 3.78630705065732E-01 3.54706046192208E-01 1.08453591910070E-01 -4.82329140205655E-01 2.29255935561392E-01 Reduced forces (fred) -7.12896955968019E-01 2.74190722545535E+00 2.96162268849239E+00 -1.06784399351182E-01 7.61193698265233E-01 -1.42666258080773E+00 -1.98353781999412E+00 -1.59740583183513E-01 -4.31788412797459E-02 1.26775691300499E+00 -5.27158963793787E-01 -9.96653209838631E-01 -8.15370875459226E+00 1.24447901101958E+01 1.07212908601551E+01 8.26900349512125E+00 1.05664850479204E+01 1.45147481572212E+01 1.74005403629997E+00 -3.08078556316933E+00 3.89860874703794E+00 1.32689945172704E+00 -4.24672291179402E+00 8.97152687584751E+00 -4.57829316313615E+00 8.02973306122555E+00 -4.97086834836817E+00 -1.18572670800686E+00 1.14600730221506E+00 7.95282301911416E-01 -1.62223727435859E+01 -7.75435558749456E+00 -3.64894758399406E+01 1.38684382909458E+01 -1.83736060618413E+01 -2.61902613340572E+01 -2.04571509752299E+00 5.11112615314996E+00 1.71013985899248E+00 -3.49082635621721E-01 1.05006760588682E+00 -4.74241890223511E+00 1.51100468128730E+01 -1.99007913980165E+00 -7.79997397178482E+00 -3.82779200960794E+00 3.41127024867315E+00 3.68773717196765E+00 -2.39937384562236E+01 -1.71089882253227E+00 2.13566447179255E+01 1.05117674428235E+01 1.41357520274051E+01 -3.22397531282832E+00 -1.01325336937603E+01 2.12367311282910E+01 -3.00420121042128E+01 1.07807616209064E+01 4.15776475322429E+00 -1.38948232396646E+01 9.12303055963314E+00 -1.99055807578773E+00 4.70267164329346E+00 1.94426752583108E+00 4.12920280309082E+01 1.50074735727796E+01 -3.56137643776004E+00 5.24009935729260E-01 -4.68556641646711E+00 5.42443809281031E+00 -1.69859984921745E+01 -2.88953719985908E+01 -2.84355818700079E+00 -3.70460352230980E+01 1.42392831699288E+01 6.97865961194535E+00 -1.06904398732721E-01 -2.48736243361923E+01 -8.96923846793420E+00 -8.08438162564202E-02 -3.34075385722410E+01 5.89250952985521E+00 -2.95847609507708E+01 -7.52880891007379E+00 -5.79571369562338E+00 8.69047868829892E+00 1.70769220785409E+01 -7.20296221642547E+00 3.01452903176484E-01 7.02533225932271E+00 2.76864586491427E+00 2.52698077461152E+00 -2.48399904942815E+00 6.11640553882128E+00 -2.41715079670743E+00 3.40995529518239E+01 9.60333518797249E+00 7.67903923268152E+00 4.65980945683338E+00 9.06687756871464E+00 -1.42039651519493E+01 8.70764309917080E+00 -1.80086522036796E+00 -3.31595488353894E+00 2.04614529519710E+01 -1.16743163667234E+01 -4.44858636755032E+00 -3.26708140362436E+00 7.91291944572322E-01 3.85961851387016E+00 5.80383282265595E+00 2.43789136164712E-01 -3.31518606447311E+00 4.39811500763263E+01 -3.93820034827239E+00 -6.10804226523761E+00 -5.72209145452481E+00 -1.74956524745804E+00 7.78089767870357E+00 -3.69833963603789E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.51325E-03 1.07274E-03 (free atoms) 1.53541711309922E-05 -5.39920250096812E-05 -3.91826513531942E-05 1.62217119697822E-04 5.26943412200221E-05 -3.53216407049249E-04 2.11932304210141E-05 2.61240211606487E-05 1.51997974073971E-06 1.89023862563946E-05 -4.95919363060058E-05 -6.18395982379216E-05 -3.67001794042908E-08 -9.57733191840939E-05 1.68224215722420E-05 5.35842140782504E-05 -2.28523079670683E-05 1.31981790100154E-04 6.29142272896906E-07 1.96096219918084E-05 9.91188186519396E-06 3.36800849892274E-05 -1.31249587274240E-05 4.77148692708700E-05 -9.00782962173445E-06 2.15409669189585E-06 -8.48215416859285E-06 -4.75430134471191E-05 -5.27916194571975E-06 -1.37655616898216E-05 4.10472146652043E-05 5.09821175241635E-05 1.34105692370652E-05 -4.87064852272996E-06 2.81321600714375E-05 1.46720810285448E-05 8.45291351056932E-05 2.94483941195521E-05 8.89171372889609E-05 -1.96324386764000E-04 -3.06556536840688E-05 2.36805007617162E-05 -8.46090309428352E-05 9.81425348005022E-05 -4.88596440234465E-05 -1.04971983094800E-04 1.03948539525847E-04 -5.61986401215667E-05 1.24851861533957E-03 -4.75955722661495E-04 -2.09454660546857E-03 2.41859625162216E-05 -1.03731712215401E-04 1.79102618833010E-04 9.65218341794469E-04 -1.46814324323723E-03 3.10509045199316E-04 -3.12227724664224E-03 -5.20921842854320E-04 -3.16028813428532E-03 2.29257550910308E-03 -5.98185496833281E-04 -1.87159309766623E-03 -7.66315366438221E-04 -1.11041056653143E-03 5.58306936942370E-04 9.45302242764809E-04 3.03087142256433E-04 -1.06481983681325E-03 5.82853279506010E-04 2.30731770570608E-04 1.04965488851518E-03 2.68656395171244E-04 9.25413086572842E-04 2.19870076098321E-04 -1.81811303913270E-03 1.00491061041584E-03 -1.40898659680587E-03 -6.39270235472349E-04 1.22158686310093E-03 -3.17062579996384E-04 -6.61697572954487E-04 -4.69121877306237E-04 -1.90063729396326E-04 5.01115797866788E-04 -6.26330492024423E-04 1.68842649067164E-03 8.44829778054046E-04 7.42801078339970E-04 1.02615199842186E-04 6.14812868794974E-04 -2.56959171777123E-04 -4.27656647172578E-04 -9.68795288775499E-04 -1.49963901216747E-04 2.99143647433356E-03 3.50852509171496E-03 -2.57720399173208E-03 2.58640138693996E-03 -3.40934840497213E-03 -3.06119561044240E-04 1.07921327764598E-03 -2.55569446086532E-04 4.71932521715098E-04 1.53802224511789E-03 1.84862766570574E-04 7.14285619632098E-04 -2.40186950628253E-05 -4.66836010266075E-04 2.36457451692880E-04 3.98450398154155E-05 4.02152104834583E-06 -1.63115126690977E-04 1.22880850476234E-03 3.51324586807905E-03 2.04751701273473E-03 4.68193430358178E-04 -1.81026082853671E-03 -1.51390575139859E-03 -1.54211014328073E-03 Kinetic energy of ions (ekin) [Ha]= 2.05498546826434E+00 Total energy (etotal) [Ha]= -1.08593980257190E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.07755E+00 Relative =-9.92768E-04 --- Iteration: (49/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1010.1713018393 -1.010E+03 1.338E+02 5.632E+05 ETOT 2 -1144.3015083171 -1.341E+02 3.826E+01 4.157E+04 ETOT 3 -1156.7609843646 -1.246E+01 3.190E+01 1.024E+04 ETOT 4 -1156.6231820913 1.378E-01 3.700E+01 5.541E+03 ETOT 5 -1146.9883886515 9.635E+00 9.435E+01 2.420E+03 ETOT 6 -1152.6432965926 -5.655E+00 4.255E+01 2.154E+03 ETOT 7 -1151.5845689566 1.059E+00 3.832E+01 8.437E+02 ETOT 8 -1153.9793423210 -2.395E+00 5.396E+01 7.014E+02 ETOT 9 -1146.0841474717 7.895E+00 1.367E+02 7.608E+02 ETOT 10 -1151.2973629535 -5.213E+00 4.921E+01 8.014E+02 ETOT 11 -1153.0962713871 -1.799E+00 9.803E+01 8.545E+02 ETOT 12 -1151.0434358454 2.053E+00 7.796E+01 6.781E+02 ETOT 13 -1151.0796750190 -3.624E-02 1.350E+02 8.996E+02 ETOT 14 -1149.1433690288 1.936E+00 1.390E+02 1.215E+03 ETOT 15 -1147.2228539399 1.921E+00 4.531E+01 8.763E+02 ETOT 16 -1151.9080722504 -4.685E+00 4.083E+01 4.096E+02 ETOT 17 -1150.1011151272 1.807E+00 1.050E+02 5.492E+02 ETOT 18 -1151.2589027062 -1.158E+00 1.337E+02 4.088E+02 ETOT 19 -1150.8736021365 3.853E-01 2.162E+01 5.671E+02 ETOT 20 -1150.6756858977 1.979E-01 2.408E+01 8.264E+02 ETOT 21 -1148.2723410870 2.403E+00 1.843E+02 6.350E+02 ETOT 22 -1147.8724618606 3.999E-01 5.796E+01 7.626E+02 ETOT 23 -1146.0653582476 1.807E+00 2.262E+02 5.986E+02 ETOT 24 -1151.2067350405 -5.141E+00 1.865E+02 6.792E+02 ETOT 25 -1148.3903357370 2.816E+00 1.371E+02 6.721E+02 ETOT 26 -1148.7474480971 -3.571E-01 2.280E+01 7.769E+02 ETOT 27 -1149.3063305917 -5.589E-01 5.145E+01 4.349E+02 ETOT 28 -1146.1681650520 3.138E+00 9.568E+01 1.005E+03 ETOT 29 -1149.3689827813 -3.201E+00 9.133E+01 4.430E+02 ETOT 30 -1150.2807763188 -9.118E-01 6.567E+01 4.823E+02 ETOT 31 -1149.9440084892 3.368E-01 3.592E+01 4.508E+02 ETOT 32 -1147.5515383261 2.392E+00 2.446E+02 9.567E+02 ETOT 33 -1149.3751546624 -1.824E+00 8.867E+01 7.396E+02 ETOT 34 -1145.0362987391 4.339E+00 1.175E+02 6.585E+02 ETOT 35 -1149.1452623776 -4.109E+00 2.829E+01 6.169E+02 ETOT 36 -1145.8525033191 3.293E+00 1.789E+02 7.355E+02 ETOT 37 -1153.4480266449 -7.596E+00 4.966E+01 5.213E+02 ETOT 38 -1152.3790689202 1.069E+00 1.642E+01 9.680E+02 ETOT 39 -1148.2353805722 4.144E+00 2.388E+02 8.730E+02 ETOT 40 -1147.1774968291 1.058E+00 2.440E+02 6.009E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.59547199E-03 sigma(3 2)= -3.90704453E-04 sigma(2 2)= 5.86878469E-03 sigma(3 1)= 6.61227364E-05 sigma(3 3)= 6.22316795E-03 sigma(2 1)= -6.56394345E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 6.009E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.91358872 2 2.00000 4.81814741 3 2.00000 4.89425607 4 2.00000 4.99357423 5 2.00000 4.95008168 6 2.00000 4.94435933 7 2.00000 4.88846282 8 2.00000 4.94903714 9 2.00000 10.24382504 10 2.00000 10.25658043 11 2.00000 10.46337209 12 2.00000 10.35843213 13 2.00000 10.49456206 14 2.00000 10.78420520 15 2.00000 10.64695557 16 2.00000 10.44717268 17 2.00000 5.51669093 18 2.00000 5.46347697 19 2.00000 5.49351501 20 2.00000 5.86711754 21 2.00000 5.34645138 22 2.00000 5.60639403 23 2.00000 5.68607891 24 2.00000 5.30458257 25 2.00000 5.42781937 26 2.00000 5.55703016 27 2.00000 5.38172474 28 2.00000 5.33362837 29 2.00000 5.88478579 30 2.00000 5.49605196 31 2.00000 6.05593416 32 2.00000 5.94536151 33 2.00000 6.37861885 34 2.00000 5.61489754 35 2.00000 5.63216185 36 2.00000 5.54879057 37 2.00000 5.67445258 38 2.00000 5.32121739 39 2.00000 5.47085848 40 2.00000 5.35031491 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.69715471892888E-02 4.56995417493371E-02 7.54894228854649E-03 8.10089310879551E+00 -2.62632483888712E-02 -1.03230653836232E-01 1.00561499145611E-01 8.10425955851169E+00 1.80879369521096E-02 8.08642792062545E+00 7.99848857115388E+00 1.93642084273703E-02 8.80533449080318E-02 5.47765541091380E-02 8.12514149444734E+00 7.99666134085565E+00 4.50235926736149E-02 8.07330807978462E+00 -9.37856782486720E-02 8.05481575649607E+00 8.08123204640814E+00 8.08171704862785E+00 8.11567934266054E+00 8.03013915512154E+00 4.01645390614330E+00 4.08911926515196E+00 4.06778459038607E+00 1.21353359532572E+01 3.98878277619590E+00 4.08172188599884E+00 4.08615378677654E+00 1.21234927401825E+01 4.06320576111165E+00 1.21512391286106E+01 1.21230091859352E+01 4.03150494661892E+00 4.05686170551726E+00 4.06863801768203E+00 1.21720262295566E+01 1.20901426529253E+01 4.07595244583514E+00 1.21406265466888E+01 4.04586763316930E+00 1.21370529222857E+01 1.20482238709019E+01 1.21620031960720E+01 1.21530754979583E+01 1.20893378431873E+01 4.07271219610166E+00 4.40140952991753E+00 -7.17877081594394E-02 1.66106109929434E-01 3.65342526394658E+00 3.53865825948203E+00 3.82789252864611E+00 -9.33856142486654E-02 3.11375548556742E+00 1.16018784556086E+01 3.45642389446936E+00 -5.87807237483065E-01 8.46762018282688E+00 4.38160334353582E+00 3.26382385595444E+00 1.24098091622807E+01 -1.94288610429747E-01 5.27280570422828E+00 4.01178523695853E+00 1.16906586977775E+01 -4.21806677412150E-01 -7.59776314376637E-02 1.24514801082524E+01 4.59739852006626E+00 4.17469328435305E+00 7.91079547038295E+00 5.23953916424293E+00 1.21627207798579E+01 1.27033343347805E+01 -4.11478062192705E-01 7.98435502782123E+00 1.18412724821463E+01 3.38048907340442E+00 1.17762499770788E+01 8.01465062632292E+00 3.53193264445369E+00 3.96864377393890E+00 3.47582289731792E+00 8.37538129559569E+00 1.77749709085648E-01 4.59019284485439E+00 1.15619957318260E+01 4.05795108443954E+00 -7.38640891957151E-01 1.29567983629351E+01 1.20774422727453E+01 4.42574406237242E+00 8.74861791034327E+00 8.89367984136034E+00 2.93160830542353E+00 1.18700845245703E+01 1.11587547190406E+01 -7.80323960056014E-02 1.18208517357240E+01 3.90808719768270E+00 1.31808829477311E+01 8.78660138236899E+00 4.72337033694641E-01 1.16875451408529E+01 1.15175675866837E+01 3.62682378140954E+00 8.85823638979091E+00 1.12639347276114E+01 1.21326633468628E+01 1.15228032375505E+01 8.13064782449984E+00 8.22180743304047E+00 1.29352818632400E+01 1.24187053788928E+01 1.22008842998805E+01 8.05210817793018E+00 1.28929856686793E+01 Reduced coordinates (xred) 1.05204721894418E-03 2.83286345482734E-03 4.67950485130065E-04 5.02165298839178E-01 -1.62802937880586E-03 -6.39915271524215E-03 6.23369480277956E-03 5.02373981289996E-01 1.12125097109087E-03 5.01268618011197E-01 4.95817356142408E-01 1.20036561168258E-03 5.45832831833345E-03 3.39553729374975E-03 5.03668429131565E-01 4.95704088180908E-01 2.79096212801661E-03 5.00455333758699E-01 -5.81366924758528E-03 4.99309015331124E-01 5.00946531582698E-01 5.00976596327576E-01 5.03081880930538E-01 4.97779340425264E-01 2.48975483192387E-01 2.53479927484118E-01 2.52157414869081E-01 7.52255896188131E-01 2.47260180811200E-01 2.53021372228153E-01 2.53296100798023E-01 7.51521748662301E-01 2.51873578366112E-01 7.53241716232486E-01 7.51491773675612E-01 2.49908480349215E-01 2.51480317458873E-01 2.52210317872164E-01 7.54530285359173E-01 7.49454414072283E-01 2.52663731088462E-01 7.52583854154732E-01 2.50798807216493E-01 7.52362329176906E-01 7.46855915682161E-01 7.53908968729331E-01 7.53355550713440E-01 7.49404524817214E-01 2.52462871633353E-01 2.72838451541212E-01 -4.45003969768768E-03 1.02967318802371E-02 2.26471743895053E-01 2.19357465713646E-01 2.37286774403278E-01 -5.78886972790017E-03 1.93018218228852E-01 7.19187462852815E-01 2.14259849447533E-01 -3.64375128897861E-02 5.24898299787362E-01 2.71610688210718E-01 2.02320788581235E-01 7.69270183277411E-01 -1.20437335497702E-02 3.26855325286277E-01 2.48686077613907E-01 7.24690850718951E-01 -2.61473239271672E-02 -4.70976835314159E-03 7.71853318588024E-01 2.84987589727022E-01 2.58784565176267E-01 4.90381358955017E-01 3.24793169698155E-01 7.53953450945232E-01 7.87465480263265E-01 -2.55070646275308E-02 4.94941233606784E-01 7.34027230673741E-01 2.09552734861491E-01 7.29996558345394E-01 4.96819223856846E-01 2.18940552364065E-01 2.46011786597020E-01 2.15462371926450E-01 5.19180514384077E-01 1.10185055626345E-02 2.84540917983856E-01 7.16715177434674E-01 2.51547846839240E-01 -4.57875223463665E-02 8.03177431739958E-01 7.48667131716768E-01 2.74346921977522E-01 5.42317034477021E-01 5.51309261255114E-01 1.81727118356128E-01 7.35813256942657E-01 6.91718718282570E-01 -4.83714090940728E-03 7.32761371454025E-01 2.42257952198273E-01 8.17068184398717E-01 5.44671587404036E-01 2.92796441691782E-02 7.24497844809290E-01 7.13961126432811E-01 2.24822747759890E-01 5.49112161353878E-01 6.98238709316458E-01 7.52090224308413E-01 7.14285678571302E-01 5.04009760369885E-01 5.09660642494866E-01 8.01843648001023E-01 7.69821649790250E-01 7.56319164846098E-01 4.99141175565630E-01 7.99221754230039E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.34333E+00 6.77445E-01 (free atoms) 4.12515160287610E-02 4.71730916886128E-02 2.81102393864737E-01 1.90861769764114E-01 1.23099999722714E-01 -1.59591798709555E-01 -7.61396628792848E-02 1.15102916779966E-01 4.82984277785727E-01 -1.22048921679126E-02 -1.37010855957808E-01 2.96044460587506E-02 5.03767800135962E-03 1.46256041775078E-01 -2.96756574474604E-01 2.59061901653014E-02 4.91331830524428E-02 1.08326701202632E-02 -1.51351112652594E-01 -1.27678680382945E-01 -5.47273751367866E-01 9.21500275196980E-02 -1.24644204431170E-01 -3.04604758253762E-01 3.38438256304112E-01 -5.38032452404081E-02 1.21452906159247E-01 6.23818377882493E-01 2.68158822162622E-03 5.24738683578096E-01 -1.53011834893575E-01 -2.89076614208528E-01 8.10278596108191E-02 8.69884273717545E-01 -8.20301485553070E-01 2.39136083629323E-01 1.91550705770376E-01 -7.45710993174975E-02 -1.79381243565120E-01 6.81544102444238E-01 5.90429967458835E-01 -1.41865501482569E-01 4.18070556194488E-01 -4.04526348804847E-01 9.61824954258426E-02 2.32882311689778E-01 -2.13167733532420E-01 -1.26211934387430E-02 1.15772186493735E-01 2.86140178481067E-01 1.25997774011890E+00 -6.64978380101845E-01 -1.08387141265321E-01 2.75179535918652E-02 -6.29812175102026E-01 6.68587957680755E-01 3.80565397858279E-01 3.77279752148361E-01 -2.63127784813680E-01 7.65869806570438E-01 -2.34333220190928E+00 3.69531456917732E-01 9.46886745011190E-01 1.30090541930725E+00 -4.73832884839951E-01 -9.20596947573933E-01 -6.13011314667933E-01 -5.39510007990196E-01 1.19672669815879E+00 -1.57261480597138E+00 6.80372219677086E-02 -3.44758033659170E-02 -3.01153768049027E-01 3.37881591633915E-01 -9.46623235353441E-01 3.08199103244877E-01 -5.20081310883356E-01 1.81533308248612E+00 9.83798359509154E-01 -1.10195931897222E+00 1.30041989198419E+00 1.43208875643238E+00 1.77515149763038E+00 5.89920897799317E-01 -6.12515237697583E-01 5.98598550753522E-01 -2.19504026418495E+00 -4.90333780937954E-01 -3.07260449019953E-01 -1.08416268770643E-01 3.62801818520229E-02 9.74430375972547E-01 7.52662943071328E-02 1.58472249768587E-01 4.63708648891427E-01 -1.81005705112322E+00 -9.81617287979526E-01 -2.54011528015735E-01 -3.60318070971881E-01 -4.54196045680734E-01 8.69342586617785E-02 3.00846873462819E-01 2.65601293769003E-01 8.14822572847735E-02 -9.64253732080005E-01 -2.11014492489162E-01 -1.65112457227045E-01 5.28747347941678E-02 9.39378038288180E-02 -1.15759154218996E+00 -2.24771063775436E-01 1.78132800068737E-02 -2.11837170252754E-01 -1.80694040741668E+00 6.50729822537211E-02 2.59916329644906E-02 -7.47317037542877E-02 4.00669859082762E-01 5.37139445359497E-01 5.09051437286590E-01 Reduced forces (fred) -6.65466376703539E-01 -7.60992793138512E-01 -4.53472283048783E+00 -3.07896781993650E+00 -1.98584000477864E+00 2.57452298152636E+00 1.22827935691818E+00 -1.85683165981509E+00 -7.79146630923219E+00 1.96888409225384E-01 2.21024889896710E+00 -4.77576713527244E-01 -8.12674454007114E-02 -2.35939154631806E+00 4.78725490333209E+00 -4.17916725568977E-01 -7.92612840677770E-01 -1.74751825603941E-01 2.44158484931193E+00 2.05970293934139E+00 8.82857929715377E+00 -1.48655736395021E+00 2.01075099984386E+00 4.91386121810555E+00 -5.45966068261673E+00 8.67949935223304E-01 -1.95926921438617E+00 -1.00633914972024E+01 -4.32591809816719E-02 -8.46504526605609E+00 2.46837549651253E+00 4.66336235771196E+00 -1.30713538163446E+00 -1.40329081573294E+01 1.32330423205522E+01 -3.85772544700969E+00 -3.09008168415299E+00 1.20297540664968E+00 2.89376482843995E+00 -1.09946185759819E+01 -9.52477215305437E+00 2.28856367812068E+00 -6.74428299903466E+00 6.52578885664674E+00 -1.55160883514473E+00 -3.75684006499277E+00 3.43880596206503E+00 2.03604150245022E-01 -1.86762826886938E+00 -4.61599199579329E+00 -2.03258668326140E+01 1.07273815799650E+01 1.74849327061820E+00 -4.43917572830707E-01 1.01600829864460E+01 -1.07856110159739E+01 -6.13925258492120E+00 -6.08624879363784E+00 4.24475777927542E+00 -1.23549545391187E+01 3.78024601260728E+01 -5.96125387347149E+00 -1.52751062751700E+01 -2.09861090975859E+01 7.64383672148152E+00 1.48510012257303E+01 9.88905276028941E+00 8.70333516863274E+00 -1.93055057460887E+01 2.53693046372033E+01 -1.09757138506760E+00 5.56161085906872E-01 4.85819010177656E+00 -5.45068060971817E+00 1.52708553570450E+01 -4.97184492314543E+00 8.38991287746785E+00 -2.92848177523911E+01 -1.58705616843994E+01 1.77767254604623E+01 -2.09782766070601E+01 -2.31023488978317E+01 -2.86366114254888E+01 -9.51655987931459E+00 9.88105008364124E+00 -9.65654712889105E+00 3.54102256583031E+01 7.91002794536390E+00 4.95670262326966E+00 1.74896315335938E+00 -5.85269184928337E-01 -1.57194380734083E+01 -1.21419024031865E+00 -2.55646250159711E+00 -7.48051330304380E+00 2.91997052083575E+01 1.58353768013240E+01 4.09769500523827E+00 5.81262421927206E+00 7.32705669826775E+00 -1.40241697014788E+00 -4.85323930122486E+00 -4.28466024106846E+00 -1.31446569098499E+00 1.55552692139305E+01 3.40407003831796E+00 2.66358183255356E+00 -8.52971274027916E-01 -1.51539763789207E+00 1.86741803318629E+01 3.62599001923110E+00 -2.87362503116612E-01 3.41734141457843E+00 2.91494277447749E+01 -1.04975249131415E+00 -4.19295082426267E-01 1.20556626543312E+00 -6.46357625237880E+00 -8.66509342926247E+00 -8.21197978010433E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.77736E-03 1.12693E-03 (free atoms) 2.74154472660693E-05 -5.96716895470783E-05 -4.51419317361076E-05 1.33362311167582E-04 8.46691146054267E-05 -3.04032392408883E-04 4.82639973809271E-05 2.69969652201650E-05 -5.37373247452567E-06 1.76992814887506E-05 -4.51056057248307E-05 -2.56126100676480E-05 7.87195226211583E-05 -1.56917463594683E-04 -9.47871406544306E-05 -6.47769090280173E-06 -7.04856307383843E-05 -6.73874622293111E-06 1.62450046398367E-06 2.74812057384165E-05 -2.77173849663756E-05 5.28471755864038E-06 1.76939543509317E-05 -5.18527655566614E-05 1.35411353583752E-05 -4.43284625836410E-05 1.93758763569365E-05 -9.95536693115604E-06 -1.79079199161419E-05 -1.15901519675524E-05 1.19158569911781E-04 8.52044077502798E-05 1.50774001397063E-04 -1.02676222070508E-04 1.19882426374616E-04 8.68633469371263E-05 1.01643530798697E-04 9.24172495524280E-06 7.32258114819863E-05 -1.35511364209000E-04 -7.37162621790151E-05 7.90056911592467E-05 -1.24593913894754E-04 3.70273933753909E-05 2.78774439385089E-05 -4.45449910234006E-05 4.67238162892823E-05 -1.16262821685411E-05 2.28094770662792E-03 -3.40315259833351E-04 -2.55067329060314E-03 -9.01699635694217E-04 -1.17006957837970E-03 4.46865024545337E-04 1.67582614864836E-03 -2.50952910342269E-03 2.35831721652768E-03 -3.06254797174141E-03 -6.79096791576132E-04 -5.61848341180161E-04 8.47393843625074E-04 -2.94775620944847E-04 -1.69545427149038E-03 -7.75350602240172E-04 -3.77736262398800E-03 -5.65935298108139E-04 4.39515126028572E-04 -2.81820902501850E-05 7.08676018205492E-04 6.46665518986759E-04 1.17640625613269E-03 2.52164237188060E-03 5.19771650764871E-04 3.24142162350207E-03 -8.70640431399898E-04 -1.73373433225377E-03 5.16211260773809E-04 1.32883719019302E-03 4.17848409399200E-05 1.02642745242188E-03 1.70724662324517E-03 -9.34674734377746E-04 1.56447296340509E-03 3.06784888068515E-04 6.88243443914272E-04 -1.07523783302344E-03 -4.39959871607136E-06 1.39587785399488E-03 4.22488982497340E-04 -5.08418645798671E-04 3.18400899644704E-04 1.00480299531656E-03 6.27423771590682E-05 -7.62643842120097E-04 9.47537961742880E-05 -1.64219749958106E-03 1.29382480867798E-03 -2.76733988255378E-03 1.81850070950864E-03 -3.58987763284006E-03 1.56859876945291E-03 4.96269572395435E-05 -3.06045260298813E-04 6.36510097873767E-04 -2.07877353432075E-03 4.88752865966353E-04 6.48517009051757E-04 3.53679411239142E-04 -2.71867067868133E-04 -7.70081862036056E-04 -2.81573597739596E-04 5.31331231427065E-05 4.88362388029547E-04 -2.36588697557719E-03 2.27208330530546E-03 1.93213962749147E-03 8.99025438346992E-04 -8.59830265004590E-04 -1.52180723638931E-03 -2.50694941985019E-05 Kinetic energy of ions (ekin) [Ha]= 2.26812099163414E+00 Total energy (etotal) [Ha]= -1.14717749682914E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-6.12377E+01 Relative =-5.48450E-02 --- Iteration: (50/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1093.8459173633 -1.094E+03 1.560E+01 3.202E+05 ETOT 2 -1156.7978972284 -6.295E+01 1.417E+01 3.713E+04 ETOT 3 -1168.6641685317 -1.187E+01 1.834E+01 5.661E+03 ETOT 4 -1169.8759935134 -1.212E+00 2.546E+01 1.072E+03 ETOT 5 -1170.1575796431 -2.816E-01 1.685E+01 9.338E+02 ETOT 6 -1170.0588806884 9.870E-02 2.862E+01 4.522E+02 ETOT 7 -1167.8520936248 2.207E+00 2.481E+01 1.068E+03 ETOT 8 -1167.2412765842 6.108E-01 2.243E+01 5.935E+02 ETOT 9 -1167.9846988621 -7.434E-01 2.848E+01 7.071E+02 ETOT 10 -1165.6109158755 2.374E+00 3.409E+01 8.594E+02 ETOT 11 -1165.1308271881 4.801E-01 3.741E+01 4.131E+02 ETOT 12 -1171.1897761722 -6.059E+00 9.841E+00 7.346E+02 ETOT 13 -1164.0560224382 7.134E+00 7.989E+01 4.576E+02 ETOT 14 -1168.4464369208 -4.390E+00 4.231E+01 8.116E+02 ETOT 15 -1169.4201823628 -9.737E-01 1.931E+01 3.628E+02 ETOT 16 -1164.7847963119 4.635E+00 5.463E+01 9.033E+02 ETOT 17 -1167.4152646197 -2.630E+00 5.646E+01 7.381E+02 ETOT 18 -1164.8520382194 2.563E+00 2.891E+01 8.694E+02 ETOT 19 -1166.6883566124 -1.836E+00 3.086E+01 4.635E+02 ETOT 20 -1167.3026354699 -6.143E-01 1.173E+01 6.749E+02 ETOT 21 -1168.3024270153 -9.998E-01 1.938E+01 7.627E+02 ETOT 22 -1166.0065137714 2.296E+00 4.085E+01 7.059E+02 ETOT 23 -1167.4961738787 -1.490E+00 1.357E+01 3.516E+02 ETOT 24 -1170.0019495038 -2.506E+00 1.763E+01 8.555E+02 ETOT 25 -1162.9670009956 7.035E+00 4.683E+01 1.360E+03 ETOT 26 -1169.0740391925 -6.107E+00 2.162E+01 5.565E+02 ETOT 27 -1164.5911522388 4.483E+00 1.820E+01 6.064E+02 ETOT 28 -1167.8078453865 -3.217E+00 1.091E+01 7.886E+02 ETOT 29 -1168.9657782093 -1.158E+00 5.655E+00 5.774E+02 ETOT 30 -1168.0849920587 8.808E-01 1.691E+01 7.292E+02 ETOT 31 -1165.3335211285 2.751E+00 3.818E+01 4.542E+02 ETOT 32 -1165.6232767705 -2.898E-01 9.213E+01 1.008E+03 ETOT 33 -1167.0443934748 -1.421E+00 2.270E+01 4.895E+02 ETOT 34 -1163.5726754932 3.472E+00 6.166E+01 7.146E+02 ETOT 35 -1168.1600924907 -4.587E+00 1.641E+01 6.294E+02 ETOT 36 -1166.6129970313 1.547E+00 6.427E+01 7.516E+02 ETOT 37 -1166.4094309306 2.036E-01 2.704E+01 3.566E+02 ETOT 38 -1167.2424465384 -8.330E-01 3.455E+01 8.336E+02 ETOT 39 -1166.5916638543 6.508E-01 3.344E+01 6.803E+02 ETOT 40 -1161.1955863257 5.396E+00 3.711E+01 5.214E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96450358E-03 sigma(3 2)= -3.77100521E-04 sigma(2 2)= 7.77852731E-03 sigma(3 1)= -2.48224475E-04 sigma(3 3)= 7.78790268E-03 sigma(2 1)= 5.35643547E-05 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; potential residual= 5.214E+02 exceeds tolvrs= 1.000E-07 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.92451269 2 2.00000 4.66317480 3 2.00000 4.64711616 4 2.00000 5.08938480 5 2.00000 4.88912801 6 2.00000 5.00458565 7 2.00000 4.87449142 8 2.00000 5.05752464 9 2.00000 10.08365725 10 2.00000 10.33469388 11 2.00000 10.72340444 12 2.00000 10.64955385 13 2.00000 10.63624225 14 2.00000 10.48281808 15 2.00000 10.94378000 16 2.00000 10.44803243 17 2.00000 5.65041881 18 2.00000 5.22628632 19 2.00000 5.83094485 20 2.00000 5.72470423 21 2.00000 5.35273306 22 2.00000 5.89258210 23 2.00000 5.72776711 24 2.00000 5.57238630 25 2.00000 5.53988899 26 2.00000 5.57587369 27 2.00000 5.59806438 28 2.00000 5.47894667 29 2.00000 5.57840210 30 2.00000 5.76531134 31 2.00000 5.95838926 32 2.00000 5.38925866 33 2.00000 5.66454364 34 2.00000 5.40367007 35 2.00000 5.54239727 36 2.00000 5.48007901 37 2.00000 5.82612066 38 2.00000 5.75274340 39 2.00000 5.71536055 40 2.00000 5.78238871 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 1.79274386294298E-02 4.21453035688026E-02 3.76147720150593E-03 8.10138154552384E+00 -2.69795492596323E-02 -1.02276353075081E-01 1.03146303107003E-01 8.10452945024972E+00 1.81270444122962E-02 8.08490554371277E+00 7.99902078344407E+00 2.05297852909706E-02 9.83589989264551E-02 3.89490908676020E-02 8.11161391074752E+00 7.98640590119888E+00 3.17525909874343E-02 8.05531887191783E+00 -9.59357597000013E-02 8.05870358776662E+00 8.07633100931765E+00 8.08008828483756E+00 8.12098461832303E+00 8.01889269604757E+00 4.02021503742866E+00 4.08246775953315E+00 4.07188071132875E+00 1.21362740849239E+01 3.98780253531421E+00 4.08104387510484E+00 4.09967081382527E+00 1.21300293784408E+01 4.09329682691068E+00 1.21396813205781E+01 1.21382784191830E+01 4.05304571992433E+00 4.05879762661340E+00 4.06450422138936E+00 1.21708304295301E+01 1.20900647076890E+01 4.07490119345643E+00 1.21446960749055E+01 4.03324109132290E+00 1.21387709814188E+01 1.20546444991774E+01 1.21649985558872E+01 1.21504248457651E+01 1.20863063951319E+01 4.33379175446379E+00 4.41868262788359E+00 -3.05562732222832E-01 5.19866346398762E-02 3.50007603635457E+00 3.57411379918103E+00 3.94004956521808E+00 -3.25776389239557E-01 3.43931808900009E+00 1.14791284883453E+01 3.41042444843814E+00 -4.41644531007208E-01 8.37293112466597E+00 4.40197008484930E+00 3.20931877351571E+00 1.23870759532430E+01 -6.43198103498611E-01 5.11180619248997E+00 4.05080678311050E+00 1.16850146476326E+01 -3.70119153799817E-01 -1.31897067977322E-01 1.26351364811018E+01 4.91121177439581E+00 4.20630078494032E+00 8.31315028036216E+00 5.08588949104202E+00 1.20839260044175E+01 1.27058492811231E+01 -1.43590932747646E-01 8.07978478237571E+00 1.18448733122492E+01 3.74007882348218E+00 1.17111323298042E+01 8.33323348464941E+00 3.61276246559005E+00 4.03207450860848E+00 3.38059513623042E+00 8.19388919724865E+00 2.58025752990074E-01 4.58811774395823E+00 1.14859778891501E+01 4.02937853203475E+00 -7.62811769654006E-01 1.29833639782965E+01 1.20104047422273E+01 4.45168477161829E+00 8.38184771792536E+00 8.79507893551035E+00 2.84260957817866E+00 1.18254210531685E+01 1.10528100413757E+01 7.71062570368173E-02 1.17284461843547E+01 3.92640792747949E+00 1.32178225351682E+01 8.56360025412482E+00 5.97708161879546E-01 1.17365535330432E+01 1.15532323170910E+01 3.61768835885013E+00 8.81516238216507E+00 1.12015039625981E+01 1.21302144676759E+01 1.15593389380820E+01 7.65693060242975E+00 8.26972853510534E+00 1.30053543487626E+01 1.24819167317760E+01 1.22171806412428E+01 7.96535391278234E+00 1.29322218046950E+01 Reduced coordinates (xred) 1.11130185966708E-03 2.61254020724172E-03 2.33169762593230E-04 5.02195576485403E-01 -1.67243206823698E-03 -6.33999667892985E-03 6.39392390792647E-03 5.02390711576825E-01 1.12367519878623E-03 5.01174247569934E-01 4.95850347386726E-01 1.27261841716577E-03 6.09716427881240E-03 2.41441055848613E-03 5.02829869355506E-01 4.95068364952518E-01 1.96830758386512E-03 4.99340202893128E-01 -5.94695039079195E-03 4.99550017641066E-01 5.00642721777765E-01 5.00875631082817E-01 5.03410749032203E-01 4.97082185012162E-01 2.49208631512025E-01 2.53067608093905E-01 2.52411328822720E-01 7.52314049920374E-01 2.47199416775843E-01 2.52979343091534E-01 2.54134006179095E-01 7.51926947553368E-01 2.53738889862811E-01 7.52525260645847E-01 7.52438296358227E-01 2.51243768782091E-01 2.51600323041309E-01 2.51954068465738E-01 7.54456159053636E-01 7.49449582334308E-01 2.52598565129867E-01 7.52836119655045E-01 2.50016102016653E-01 7.52468829740042E-01 7.47253923244217E-01 7.54094647732439E-01 7.53191239750084E-01 7.49216608744476E-01 2.68646901305757E-01 2.73909191555370E-01 -1.89414918429419E-02 3.22259330779616E-03 2.16965796875842E-01 2.21555314944507E-01 2.44239263595603E-01 -2.01945138221377E-02 2.13199479708049E-01 7.11578329740528E-01 2.11408395261867E-01 -2.73770502727815E-02 5.19028631029908E-01 2.72873199714166E-01 1.98942079512555E-01 7.67860977087842E-01 -3.98711306911933E-02 3.16875145713577E-01 2.51104979594393E-01 7.24340982366211E-01 -2.29432721772604E-02 -8.17615164986319E-03 7.83237971627758E-01 3.04440522202948E-01 2.60743878768583E-01 5.15322883386838E-01 3.15268598391850E-01 7.49069050987772E-01 7.87621378972797E-01 -8.90104124143161E-03 5.00856817304829E-01 7.34250442102456E-01 2.31843301084523E-01 7.25959988258096E-01 5.16567818747311E-01 2.23951102526983E-01 2.49943786859603E-01 2.09559309577390E-01 5.07930022298897E-01 1.59947276946269E-02 2.84412284801360E-01 7.12002916431869E-01 2.49776666288620E-01 -4.72858480073566E-02 8.04824204509035E-01 7.44511550215581E-01 2.75954957515777E-01 5.19581360668306E-01 5.45197101436808E-01 1.76210186844625E-01 7.33044618329303E-01 6.85151326267204E-01 4.77973059109042E-03 7.27033254727317E-01 2.43393633737308E-01 8.19358028088199E-01 5.30847997004525E-01 3.70512601138969E-02 7.27535820200322E-01 7.16171943161595E-01 2.24256453138055E-01 5.46442051821369E-01 6.94368696053893E-01 7.51938421027937E-01 7.16550485763461E-01 4.74644559867757E-01 5.12631217987706E-01 8.06187362966798E-01 7.73740050821386E-01 7.57329356811388E-01 4.93763375747948E-01 8.01653958396051E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.19690E+00 6.40230E-01 (free atoms) 1.13852945430993E-01 2.16820781270990E-01 1.17829647117513E-01 2.09055222777844E-01 2.66516285160397E-01 -5.39110703368049E-01 -3.95874970777691E-02 -2.76678690756052E-01 2.27294117185163E-01 -4.44560281564402E-02 -8.03675466222244E-02 -5.17088702609164E-02 -2.67258027132581E-03 2.06817462127316E-01 -4.30170456045263E-03 3.33914890376073E-02 -2.16877339560068E-01 1.41542498035454E-01 -1.24959884087332E-01 -4.22281557165352E-01 -3.91905758974491E-01 -1.10099454385738E-01 -7.28465873553018E-02 1.00301186419028E-01 -9.26021973012655E-01 7.81426132457539E-01 -1.01583454330629E+00 6.81404291484767E-01 7.97413839723863E-02 -1.63184180765353E-01 -2.27251432372952E-01 -2.47621489716501E-01 -1.48542807156876E-01 2.38116596738698E-01 -2.92053603279482E-01 -4.51594910450943E-01 -1.61256874036578E-01 -1.97867086135301E-01 -3.59417387024537E-01 5.77921905905396E-01 1.06416123065833E-01 -2.26048050112745E-02 7.05228452079238E-01 -3.04828454650133E-01 4.86807202009110E-02 3.46435165299986E-01 -1.45742772450831E-01 -1.31800301157531E-01 -1.28656996741899E+00 -4.51623485935156E-02 2.19690329176177E+00 1.27216099078430E+00 1.89969203946046E+00 -6.99246402948466E-01 -4.80610268532063E-01 1.27167472941999E+00 -6.46460886243443E-01 9.40532169261383E-01 1.90865877441032E-01 9.25846330321575E-01 -8.35826168317814E-01 2.58932106542224E-01 8.65174597107584E-01 4.88650177373191E-01 1.08196435988524E+00 3.17803734953559E-01 -7.44731916184322E-01 -3.43139170772649E-01 1.11129154672073E-01 -2.24788426809387E-01 -5.72497217548223E-01 -7.27230164626702E-01 -6.19692386480130E-01 -1.87561885467341E+00 3.32512781377548E-01 7.82804440042458E-01 -3.91361617300744E-01 -2.18582582974634E-01 2.67593887165001E-02 -7.22145481172720E-02 7.86106766750294E-03 1.33384225208830E+00 -1.08621879645890E+00 -2.14425529999538E-01 -1.13628712184991E+00 9.48995916954006E-01 -5.71583325478292E-01 -2.09616176407591E+00 -9.11019921691640E-01 2.10002404325843E-01 -1.01037513861528E-01 5.23087935077575E-01 2.45485716997096E-01 1.05574401525510E+00 3.14672907855870E-01 -6.00492759786316E-01 -2.40747421267846E-01 -3.39214311221941E-01 2.02940381708264E-01 2.15671504492264E-01 -1.61374442704073E-01 3.06048271590081E-01 4.17383359287400E-02 -9.32219863806764E-02 -4.46059682558444E-01 -1.10095335828118E-01 -1.68498423155341E-01 1.25945807039276E-01 2.96422233197873E-01 -8.15389934311913E-01 -7.29417302516349E-02 -1.52556669466601E-02 -2.81767775107316E-01 9.27348365435291E-01 -5.35641756562133E-01 -4.56628394549352E-02 -1.35736163073407E-01 7.04019861640969E-01 1.31190327449294E+00 2.02115126062058E-01 Reduced forces (fred) -1.83666721533734E+00 -3.49773665544407E+00 -1.90081907004044E+00 -3.37246324561568E+00 -4.29942081388041E+00 8.69689361628067E+00 6.38622547223173E-01 4.46335998221588E+00 -3.66669172846356E+00 7.17161327095723E-01 1.29648326180197E+00 8.34163634421921E-01 4.31138653999661E-02 -3.33636385787443E+00 6.93947768003877E-02 -5.38669008118387E-01 3.49864904954079E+00 -2.28335301062753E+00 2.01584352048815E+00 6.81221455229981E+00 6.32219444376716E+00 1.77611617803405E+00 1.17515570842904E+00 -1.61805125074191E+00 1.49385173310708E+01 -1.26059080268812E+01 1.63873670095666E+01 -1.09923631560221E+01 -1.28638205268461E+00 2.63247502064026E+00 3.66600314025985E+00 3.99461138448060E+00 2.39628147472542E+00 -3.84127916060588E+00 4.71138692314011E+00 7.28509537894367E+00 2.60138385238599E+00 3.19197706061375E+00 5.79809445307933E+00 -9.32299303793654E+00 -1.71669695218192E+00 3.64659026748370E-01 -1.13766927360005E+01 4.91746987167045E+00 -7.85313743738111E-01 -5.58866622148231E+00 2.35111152390042E+00 2.12619261795339E+00 2.07548506580213E+01 7.28555635652154E-01 -3.54402798800771E+01 -2.05224061227365E+01 -3.06456901479914E+01 1.12801907660477E+01 7.75316896919757E+00 -2.05145617907122E+01 1.04286587515727E+01 -1.51725947336120E+01 -3.07903408467386E+00 -1.49356838762920E+01 1.34834853438273E+01 -4.17707341065311E+00 -1.39569320058858E+01 -7.88286817835639E+00 -1.74541682733113E+01 -5.12678612478012E+00 1.20139596695823E+01 5.53549548384900E+00 -1.79272722617493E+00 3.62627011839846E+00 9.23548237037037E+00 1.17316227201501E+01 9.99683131194939E+00 3.02573433283306E+01 -5.36407136350228E+00 -1.26281427819355E+01 6.31341639091234E+00 3.52615790898967E+00 -4.31680460896402E-01 1.16495969862972E+00 -1.26814156698319E-01 -2.15174436249185E+01 1.75228005264779E+01 3.45909664076446E+00 1.83304990135429E+01 -1.53091312794790E+01 9.22073953173018E+00 3.38151250768950E+01 1.46965053592258E+01 -3.38774310763063E+00 1.62992963006949E+00 -8.43841551449193E+00 -3.96015725842971E+00 -1.70311836313707E+01 -5.07627985579035E+00 9.68710436758486E+00 3.88371942549055E+00 5.47217994261026E+00 -3.27381908602034E+00 -3.47919660825562E+00 2.60328046135224E+00 -4.93714786747314E+00 -6.73319718983622E-01 1.50385012426217E+00 7.19580149584659E+00 1.77604973777002E+00 2.71820398210979E+00 -2.03174835593909E+00 -4.78186133481806E+00 1.31538095426303E+01 1.17669054652924E+00 2.46103280182762E-01 4.54545671101520E+00 -1.49599145946032E+01 8.64093282540208E+00 7.36629516861512E-01 2.18968564852557E+00 -1.13571958452847E+01 -2.11635256763324E+01 -3.26050612355002E+00 Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.63116E-03 9.32122E-04 (free atoms) 8.24872370843367E-06 -1.21055998013137E-05 8.46795115275946E-06 1.99314541139087E-05 8.07542637579097E-06 -1.03503877373999E-05 4.93130863253302E-06 1.19057199257065E-05 4.48903158541509E-05 -8.18533682110281E-06 -1.02163016281302E-05 8.14237340309041E-06 4.82285194091940E-05 -5.98146712873678E-05 -9.01646957213702E-05 -4.51313742469388E-05 -5.69570976341902E-05 -8.23693317016866E-05 -2.39750118219923E-05 6.19938601818547E-06 -7.33744009861266E-05 9.81572002659269E-07 1.30495160638088E-05 -8.03191764455023E-05 3.80181697570312E-05 -3.40996291218779E-05 2.63716250892981E-05 4.22942872456906E-05 -4.37986764610901E-06 2.87772226985422E-05 5.33378878779901E-05 1.27101148437034E-05 1.44387772990225E-04 -6.50891476312310E-07 2.08678088655164E-05 1.14378532986074E-04 2.06240481979097E-05 -2.36944446129957E-05 -1.64536510981399E-05 4.10966336471667E-05 3.10433692193836E-05 1.02308953918894E-05 -3.30875330432587E-05 -1.66446183472132E-05 3.56075154987215E-05 2.80482565142339E-05 -2.52514630489294E-05 -1.48171719762670E-05 1.30197477525905E-03 3.07402591357863E-04 -8.23441139380821E-05 -1.05724459484758E-03 -7.96824205016488E-04 1.86184957629332E-04 1.93887673517480E-05 -5.45810603078614E-04 1.81121379628480E-03 -2.69129059616911E-04 -4.22252394935314E-04 1.28591303795600E-03 -2.30070964597200E-03 3.87997843314500E-04 4.99730686703096E-04 9.28260817642838E-04 -2.45697716837900E-03 -1.47761177908736E-03 -3.06213249475197E-04 -4.54819104035574E-04 1.19039430543459E-03 -1.50866489362641E-03 9.05224981321016E-04 1.42699455083886E-03 -9.27913129092807E-05 2.13319809604128E-03 -1.46422738307061E-03 -1.20303236200784E-04 -4.01568885705626E-04 2.68389123675202E-03 1.22394063879792E-03 -8.58860697566713E-04 2.69977440328346E-03 8.36057717689413E-04 2.88691791067249E-03 8.43325587580217E-04 -1.92693206262662E-04 3.42705825879243E-05 -2.58518005900116E-03 -1.75447245643440E-05 -2.53747401169041E-04 -4.38450270692223E-04 -1.03595261226928E-04 6.62200902976823E-04 1.82921943546260E-04 -1.84777289708060E-04 4.88658134894658E-04 -3.13797888700047E-03 -1.23690459021014E-03 -6.14292002303218E-04 -4.93282150103306E-04 -8.51883337069139E-04 7.88072269242124E-04 -1.89224846175099E-04 2.95938973660159E-04 2.35939578666865E-04 -1.79964908892507E-03 4.13381121000968E-04 9.59442355009993E-05 2.07301400620775E-04 3.22985102322988E-05 -1.11938005062082E-03 -4.67928470285904E-04 2.80385278903550E-06 1.01419846423764E-06 -3.63115520499241E-03 2.73796287401079E-04 3.45406609723812E-04 2.33579710639344E-04 3.93873978931438E-04 2.47099048609435E-05 5.86303196442112E-04 Kinetic energy of ions (ekin) [Ha]= 1.53412974525480E+00 Total energy (etotal) [Ha]= -1.16119558632571E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-1.40181E+01 Relative =-1.21454E-02 fconv : WARNING - ntime= 50 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 2.1969E+00 > tolmxf= 1.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.6752E-01; max= 3.7110E+01 reduced coordinates (array xred) for 40 atoms 0.001111301860 0.002612540207 0.000233169763 0.502195576485 -0.001672432068 -0.006339996679 0.006393923908 0.502390711577 0.001123675199 0.501174247570 0.495850347387 0.001272618417 0.006097164279 0.002414410558 0.502829869356 0.495068364953 0.001968307584 0.499340202893 -0.005946950391 0.499550017641 0.500642721778 0.500875631083 0.503410749032 0.497082185012 0.249208631512 0.253067608094 0.252411328823 0.752314049920 0.247199416776 0.252979343092 0.254134006179 0.751926947553 0.253738889863 0.752525260646 0.752438296358 0.251243768782 0.251600323041 0.251954068466 0.754456159054 0.749449582334 0.252598565130 0.752836119655 0.250016102017 0.752468829740 0.747253923244 0.754094647732 0.753191239750 0.749216608744 0.268646901306 0.273909191555 -0.018941491843 0.003222593308 0.216965796876 0.221555314945 0.244239263596 -0.020194513822 0.213199479708 0.711578329741 0.211408395262 -0.027377050273 0.519028631030 0.272873199714 0.198942079513 0.767860977088 -0.039871130691 0.316875145714 0.251104979594 0.724340982366 -0.022943272177 -0.008176151650 0.783237971628 0.304440522203 0.260743878769 0.515322883387 0.315268598392 0.749069050988 0.787621378973 -0.008901041241 0.500856817305 0.734250442102 0.231843301085 0.725959988258 0.516567818747 0.223951102527 0.249943786860 0.209559309577 0.507930022299 0.015994727695 0.284412284801 0.712002916432 0.249776666289 -0.047285848007 0.804824204509 0.744511550216 0.275954957516 0.519581360668 0.545197101437 0.176210186845 0.733044618329 0.685151326267 0.004779730591 0.727033254727 0.243393633737 0.819358028088 0.530847997005 0.037051260114 0.727535820200 0.716171943162 0.224256453138 0.546442051821 0.694368696054 0.751938421028 0.716550485763 0.474644559868 0.512631217988 0.806187362967 0.773740050821 0.757329356811 0.493763375748 0.801653958396 rms dE/dt= 1.0336E+01; max dE/dt= 3.3507E+01; dE/dt below (all hartree) 1 -2.144424283892 -3.877153037681 -2.407776362887 2 -3.680220314170 -4.678837196117 8.189936323434 3 0.330865478668 4.083943599979 -4.173649021310 4 0.409404258541 0.917066879565 0.327206341575 5 -0.264643203155 -3.715780240111 -0.437562516046 6 -0.846426076673 3.119232667304 -2.790310303474 7 1.708086451933 6.432798170063 5.815237150920 8 1.468359109479 0.795739326192 -2.125008543589 9 14.630760262516 -12.985324409118 15.880409716720 10 -11.300120224577 -1.665798434921 2.125517727793 11 3.358246071705 3.615195002244 1.889324181879 12 -4.149036229161 4.331970540903 6.778138086097 13 2.293626783831 2.812560678377 5.291137160233 14 -9.630750106491 -2.096113334419 -0.142298266098 15 -11.684449804555 4.538053489434 -1.292271036585 16 -5.896423290037 1.971695141664 1.619235325107 17 20.447093589467 0.349139253415 -35.947237172924 18 -20.830163191291 -31.025106530228 10.773233473201 19 7.445411900643 -20.893978172949 9.921701458726 20 -15.480351802167 -3.458450466911 -15.442641169139 21 13.175728275273 -4.556489792890 -14.463889298733 22 -8.190625246911 -17.833584655548 -5.633743417627 23 11.706202601028 5.156079101612 -2.299684519022 24 3.318513049844 8.856065988134 11.224665427303 25 9.689074243395 29.877926946094 -5.871028656349 26 -12.935899850490 5.934000008676 3.019200616143 27 -0.739437529451 0.785543316393 -0.633771449545 28 -21.825200693473 17.143384144241 2.952139347918 29 18.022741944988 -15.688547661716 8.713782238883 30 33.507368008340 14.317088976989 -3.894700400477 31 1.322172561515 -8.817831896729 -4.467114551277 32 -17.338940699925 -5.455696238027 9.180147074738 33 3.575962356936 5.092763560374 -3.780776378867 34 -3.786953676810 2.223864079116 -5.444105160320 35 -0.981076787538 1.124433742025 6.688844203000 36 1.468292669215 2.338787599873 -2.538705648786 37 -5.089618403373 12.774393160394 0.669733253682 38 -0.061653788372 4.166040328778 -15.466871887450 39 8.333175756847 0.357213134625 1.682728355679 40 -11.664952913839 -21.542942058569 -3.767463416397 cartesian coordinates (angstrom) at end: 1 0.00948679193109 0.02230233409772 0.00199048800567 2 4.28706647198285 -0.01427696256623 -0.05412231502504 3 0.05458267275454 4.28873227141859 0.00959241876209 4 4.27834774733574 4.23289948963633 0.01086389447323 5 0.05204934049161 0.02061097118244 4.29248120644919 6 4.22622398146312 0.01680274746423 4.26269115494383 7 -0.05076701752201 4.26448226942856 4.27381029915957 8 4.27579856373110 4.29743997132651 4.24341525287719 9 2.12740617143804 2.16034889314842 2.15474646853241 10 6.42223964294320 2.11025421404570 2.15959540596130 11 2.16945235739795 6.41893508659797 2.16607938879490 12 6.42404267439567 6.42330029095151 2.14477942035720 13 2.14782319828299 2.15084299817709 6.44052607292095 14 6.39778669368735 2.15634483883333 6.42669636809241 15 2.13429926227674 6.42356094366050 6.37904312661950 16 6.43743997830579 6.42972790306455 6.39579788033934 17 2.29334382323751 2.33826613866856 -0.16169683368681 18 0.02751014220272 1.85216046677086 1.89133956343362 19 2.08498443062834 -0.17239344028232 1.82000874579016 20 6.07449317050853 1.80471888973158 -0.23370822010743 21 4.43076432026707 2.32942224179724 1.69829835004453 22 6.55495827552946 -0.34036577697978 2.70505133179492 23 2.14359462602385 6.18344343356748 -0.19585862065348 24 -0.06979692225344 6.68622625322311 2.59890133756912 25 2.22587850786464 4.39912965995122 2.69133680406683 26 6.39453823182576 6.72364585534999 -0.07598504897023 27 4.27563795714554 6.26803699547823 1.97916447171687 28 6.19726431571388 4.40975723393549 1.91179155683967 29 2.13368193329233 1.78893389756335 4.33601941289579 30 0.13654134771162 2.42792734043006 6.07811771730689 31 2.13225528393462 -0.40366260294511 6.87050030814288 32 6.35563245552794 2.35573012096758 4.43548277819820 33 4.65415532042208 1.50424420169178 6.25774330331714 34 5.84889516477071 0.04080287386357 6.20642641293485 35 2.07776558684924 6.99457043279830 4.53166207795839 36 0.31629353665488 6.21071663708293 6.11370722774999 37 1.91439822728485 4.66478302266168 5.92758059893748 38 6.41903303160276 6.11693871239992 4.05187316256112 39 4.37615186200412 6.88213711100199 6.60514585397406 40 6.46505354857264 4.21508374899759 6.84343703547524 cartesian forces (hartree/bohr) at end: 1 0.11385294543099 0.21682078127099 0.11782964711751 2 0.20905522277784 0.26651628516040 -0.53911070336805 3 -0.03958749707777 -0.27667869075605 0.22729411718516 4 -0.04445602815644 -0.08036754662222 -0.05170887026092 5 -0.00267258027133 0.20681746212732 -0.00430170456045 6 0.03339148903761 -0.21687733956007 0.14154249803545 7 -0.12495988408733 -0.42228155716535 -0.39190575897449 8 -0.11009945438574 -0.07284658735530 0.10030118641903 9 -0.92602197301266 0.78142613245754 -1.01583454330629 10 0.68140429148477 0.07974138397239 -0.16318418076535 11 -0.22725143237295 -0.24762148971650 -0.14854280715688 12 0.23811659673870 -0.29205360327948 -0.45159491045094 13 -0.16125687403658 -0.19786708613530 -0.35941738702454 14 0.57792190590540 0.10641612306583 -0.02260480501127 15 0.70522845207924 -0.30482845465013 0.04868072020091 16 0.34643516529999 -0.14574277245083 -0.13180030115753 17 -1.28656996741899 -0.04516234859352 2.19690329176177 18 1.27216099078430 1.89969203946046 -0.69924640294847 19 -0.48061026853206 1.27167472941999 -0.64646088624344 20 0.94053216926138 0.19086587744103 0.92584633032157 21 -0.83582616831781 0.25893210654222 0.86517459710758 22 0.48865017737319 1.08196435988524 0.31780373495356 23 -0.74473191618432 -0.34313917077265 0.11112915467207 24 -0.22478842680939 -0.57249721754822 -0.72723016462670 25 -0.61969238648013 -1.87561885467341 0.33251278137755 26 0.78280444004246 -0.39136161730074 -0.21858258297463 27 0.02675938871650 -0.07221454811727 0.00786106766750 28 1.33384225208830 -1.08621879645890 -0.21442552999954 29 -1.13628712184991 0.94899591695401 -0.57158332547829 30 -2.09616176407591 -0.91101992169164 0.21000240432584 31 -0.10103751386153 0.52308793507758 0.24548571699710 32 1.05574401525510 0.31467290785587 -0.60049275978632 33 -0.24074742126785 -0.33921431122194 0.20294038170826 34 0.21567150449226 -0.16137444270407 0.30604827159008 35 0.04173833592874 -0.09322198638068 -0.44605968255844 36 -0.11009533582812 -0.16849842315534 0.12594580703928 37 0.29642223319787 -0.81538993431191 -0.07294173025163 38 -0.01525566694666 -0.28176777510732 0.92734836543529 39 -0.53564175656213 -0.04566283945494 -0.13573616307341 40 0.70401986164097 1.31190327449294 0.20211512606206 frms,max,avg= 6.4022959E-01 2.1969033E+00 1.908E-02 2.352E-02 3.143E-02 h/b cartesian forces (eV/Angstrom) at end: 1 5.85455335457340 11.14937191590436 6.05904355999428 2 10.75005087634686 13.70481725727490 -27.72218465619648 3 -2.03567077635505 -14.22738911999969 11.68793245711638 4 -2.28602068913579 -4.13266506101208 -2.65897679415539 5 -0.13742959159841 10.63498060676635 -0.22120252374188 6 1.71705925937432 -11.15228025981936 7.27840727836444 7 -6.42569505603185 -21.71458891746773 -20.15260270338304 8 -5.66154110085287 -3.74592181832224 5.15769394629438 9 -47.61796041364528 40.18254396328724 -52.23630807874043 10 35.03921453618274 4.10046648566349 -8.39126725528739 11 -11.68573751600548 -12.73320789195473 -7.63837761637133 12 12.24444668461480 -15.01799884335441 -23.22194202249538 13 -8.29216116688953 -10.17473380691078 -18.48198358796002 14 29.71793676563814 5.47213660496280 -1.16238571173767 15 36.26430202777335 -15.67490805780733 2.50326307041425 16 17.81441096206464 -7.49439405477666 -6.77744341487680 17 -66.15808216583777 -2.32234114328504 112.96929989617985 18 65.41714285879313 97.68608409890200 -35.95669271935179 19 -24.71397159928776 65.39213829618996 -33.24235254371185 20 48.36410464207891 9.81471721101215 47.60892850408529 21 -42.97990604495356 13.31482314511008 44.48906280477364 22 25.12740029977602 55.63683968575378 16.34212374150691 23 -38.29565165529672 -17.64492412319869 5.71449041404584 24 -11.55908468827305 -29.43898809813749 -37.39567548072617 25 -31.86586105732170 -96.44819126954421 17.09849325621862 26 40.25341938301730 -20.12462181585010 -11.23996739444129 27 1.37602297756517 -3.71342105668431 0.40423231835669 28 68.58892057534358 -55.85561159209188 -11.02620315366252 29 -58.43022818427715 48.79932801077205 -29.39199388236660 30 -107.78896269343657 -46.84652398260300 10.79875690576258 31 -5.19555742257274 26.89826085264936 12.62338205221323 32 54.28853546726096 16.18113015264564 -30.87857664020529 33 -12.37972910980032 -17.44309974736161 10.43561313245656 34 11.09027373276336 -8.29820679033888 15.73763356157625 35 2.14627134766597 -4.79366687457184 -22.93730918402397 36 -5.66132931612266 -8.66453656328413 6.47639324836939 37 15.24264280708136 -41.92903272849105 -3.75081426234977 38 -0.78447786977069 -14.48908033710093 47.68616624861973 39 -27.54380425433218 -2.34807741598809 -6.97983355503083 40 36.20215381388313 67.46077308306211 10.39317678446761 frms,max,avg= 3.2921927E+01 1.1296930E+02 9.810E-01 1.209E+00 1.616E+00 e/A length scales= 16.131925339170 16.131925339170 16.131925339170 bohr = 8.536647220164 8.536647220164 8.536647220164 angstroms prteigrs : about to open file out_data/odat_EIG Fermi (or HOMO) energy (hartree) = 0.44952 Average Vxc (hartree)= -0.42861 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband=200, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -8.99048 -6.32419 -4.72892 -4.40374 -3.68134 -3.15493 -3.08652 -2.93056 -2.71829 -2.65094 -2.50205 -2.48213 -2.18612 -2.13663 -2.10402 -1.99039 -1.95359 -1.78630 -1.77399 -1.66219 -1.56720 -1.53989 -1.44757 -1.38776 -1.34853 -1.25282 -1.23871 -1.19178 -1.14861 -1.13888 -1.10295 -1.06753 -1.04355 -1.01636 -0.96959 -0.94758 -0.93366 -0.92375 -0.91363 -0.89451 -0.87007 -0.84781 -0.83136 -0.82060 -0.78937 -0.78131 -0.76924 -0.75408 -0.75257 -0.72805 -0.72182 -0.70778 -0.70211 -0.68898 -0.68073 -0.66934 -0.65983 -0.65294 -0.65206 -0.63693 -0.62959 -0.62274 -0.61854 -0.60578 -0.59271 -0.58686 -0.56753 -0.56575 -0.55050 -0.54332 -0.53964 -0.53624 -0.52608 -0.51822 -0.49855 -0.49279 -0.48974 -0.47746 -0.46737 -0.45218 -0.42605 -0.42334 -0.40760 -0.39399 -0.38863 -0.36021 -0.34941 -0.34252 -0.33048 -0.31936 -0.30493 -0.29212 -0.27707 -0.26378 -0.25611 -0.24648 -0.23957 -0.22219 -0.22067 -0.21147 -0.21001 -0.20213 -0.18637 -0.17482 -0.17339 -0.16561 -0.15475 -0.14234 -0.13620 -0.12556 -0.12308 -0.11357 -0.10188 -0.09280 -0.08424 -0.08039 -0.05771 -0.05071 -0.04243 -0.03832 -0.03233 -0.02840 -0.02701 -0.01761 -0.00883 0.00350 0.01693 0.02652 0.03949 0.04869 0.05075 0.06019 0.06232 0.06909 0.07232 0.07733 0.08734 0.08964 0.09705 0.10572 0.11803 0.12451 0.13009 0.14729 0.14971 0.15980 0.16669 0.17225 0.18572 0.19862 0.20880 0.21161 0.21938 0.23254 0.24435 0.24970 0.26043 0.27046 0.28681 0.29239 0.30402 0.31502 0.33155 0.34049 0.34729 0.35398 0.36860 0.39854 0.41480 0.42230 0.43083 0.44257 0.45454 0.46825 0.47975 0.49883 0.52211 0.54365 0.56100 0.57324 0.57864 0.59476 0.62464 0.65290 0.67102 0.68077 0.73428 0.75163 0.77665 0.79200 0.82895 0.87325 0.90611 0.93953 0.97638 1.03993 1.12314 1.16448 1.18440 1.65491 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99998 1.99996 1.99993 1.99986 1.99939 1.98785 1.93975 1.87663 1.73278 1.33441 0.75430 0.26636 0.09284 0.01434 0.00141 0.00016 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.56700331344158E+02 Hartree energy = 2.17077295258540E+02 XC energy = -3.09978392855218E+02 Ewald energy = -9.09502088731748E+02 PspCore energy = 5.79406414808123E+01 Loc. psp. energy= -7.19930583215358E+02 NL psp energy= -5.34481939587157E+01 >>>>> Internal E= -1.16114099067753E+03 -kT*entropy = -5.45956481842681E-02 >>>>>>>>> Etotal= -1.16119558632571E+03 Other information on the energy : Total energy(eV)= -3.15977388360468E+04 ; Band energy (Ha)= -2.2269413072E+02 -------------------------------------------------------------------------------- rms coord change= 2.1976E-02 atom, delta coord (reduced): 1 0.002671927733 0.002612537811 -0.001327458361 2 0.000634946583 -0.001672434505 -0.004779373376 3 0.004833296706 0.002390710161 0.002684300404 4 0.002734875874 -0.004149654037 -0.000288005870 5 0.004536539358 0.002414408156 0.004390498523 6 -0.003371008742 0.001968305156 -0.002220423704 7 -0.004386327878 -0.000449983757 -0.000917907464 8 -0.000684994760 0.003410747596 -0.001357189329 9 -0.000791371763 0.003067609402 0.002411327065 10 0.002314053043 -0.002800581527 0.002979339315 11 0.004134004061 0.001926945356 0.003738887202 12 0.002525262549 0.002438294025 0.001243766439 13 0.001600321087 0.001954069202 0.004456160401 14 -0.000550416446 0.002598566528 0.002836122464 15 0.000016098900 0.002468828430 -0.002746074077 16 0.004094650030 0.003191237646 -0.000783389444 17 0.018646902039 -0.005412414525 -0.018941491444 18 0.003222593700 -0.003712600027 -0.028444684224 19 -0.032673753735 -0.020194514384 -0.009887499368 20 -0.038421671857 -0.009270001961 -0.027377050826 21 0.019028630129 -0.006448406891 -0.051057919814 22 0.044773992933 -0.039871131232 0.039962128311 23 0.001104980356 0.003662584636 -0.022943271881 24 -0.008176151252 0.003916368963 0.054440522912 25 0.037656899457 0.015322878787 0.038355581094 26 -0.000930950635 0.008299776755 -0.008901041923 27 0.000856816357 0.013572044854 -0.018156698332 28 -0.050953031311 0.016567814003 0.000864122867 29 -0.000056212515 -0.011119086533 0.007930021554 30 0.015994727183 0.005090679399 -0.037997085080 31 0.026689686713 -0.047285848531 0.027911184738 32 -0.005488451385 -0.003366648731 0.019581358722 33 0.045197099363 -0.044468209822 -0.016955383146 34 -0.091761693470 0.004779730114 0.003946270314 35 -0.006606365614 0.040036424675 0.030847996186 36 0.037051259547 0.006857421755 -0.033828058498 37 -0.052656563836 0.046442047257 -0.028718288226 38 0.001938419419 -0.004127911699 -0.025355442197 39 0.012631215977 0.026865760096 0.023740049189 40 0.034242372141 -0.006236628810 0.024740938704 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.96450358E-03 sigma(3 2)= -3.77100521E-04 sigma(2 2)= 7.77852731E-03 sigma(3 1)= -2.48224475E-04 sigma(3 3)= 7.78790268E-03 sigma(2 1)= 5.35643547E-05 -Cartesian components of stress tensor (GPa) [Pressure= -2.3077E+02 GPa] - sigma(1 1)= 2.34323746E+02 sigma(3 2)= -1.10946785E+01 - sigma(2 2)= 2.28852136E+02 sigma(3 1)= -7.30301497E+00 - sigma(3 3)= 2.29127969E+02 sigma(2 1)= 1.57591746E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- - iomode 1 acell 1.6131925339E+01 1.6131925339E+01 1.6131925339E+01 Bohr amu 1.37327000E+02 2.08980370E+02 1.59994000E+01 autoparal 1 densfor_pred 6 ecut 1.00000000E+01 Hartree etotal -1.1611955863E+03 fcart 1.1385294543E-01 2.1682078127E-01 1.1782964712E-01 2.0905522278E-01 2.6651628516E-01 -5.3911070337E-01 -3.9587497078E-02 -2.7667869076E-01 2.2729411719E-01 -4.4456028156E-02 -8.0367546622E-02 -5.1708870261E-02 -2.6725802713E-03 2.0681746213E-01 -4.3017045605E-03 3.3391489038E-02 -2.1687733956E-01 1.4154249804E-01 -1.2495988409E-01 -4.2228155717E-01 -3.9190575897E-01 -1.1009945439E-01 -7.2846587355E-02 1.0030118642E-01 -9.2602197301E-01 7.8142613246E-01 -1.0158345433E+00 6.8140429148E-01 7.9741383972E-02 -1.6318418077E-01 -2.2725143237E-01 -2.4762148972E-01 -1.4854280716E-01 2.3811659674E-01 -2.9205360328E-01 -4.5159491045E-01 -1.6125687404E-01 -1.9786708614E-01 -3.5941738702E-01 5.7792190591E-01 1.0641612307E-01 -2.2604805011E-02 7.0522845208E-01 -3.0482845465E-01 4.8680720201E-02 3.4643516530E-01 -1.4574277245E-01 -1.3180030116E-01 -1.2865699674E+00 -4.5162348594E-02 2.1969032918E+00 1.2721609908E+00 1.8996920395E+00 -6.9924640295E-01 -4.8061026853E-01 1.2716747294E+00 -6.4646088624E-01 9.4053216926E-01 1.9086587744E-01 9.2584633032E-01 -8.3582616832E-01 2.5893210654E-01 8.6517459711E-01 4.8865017737E-01 1.0819643599E+00 3.1780373495E-01 -7.4473191618E-01 -3.4313917077E-01 1.1112915467E-01 -2.2478842681E-01 -5.7249721755E-01 -7.2723016463E-01 -6.1969238648E-01 -1.8756188547E+00 3.3251278138E-01 7.8280444004E-01 -3.9136161730E-01 -2.1858258297E-01 2.6759388717E-02 -7.2214548117E-02 7.8610676675E-03 1.3338422521E+00 -1.0862187965E+00 -2.1442553000E-01 -1.1362871218E+00 9.4899591695E-01 -5.7158332548E-01 -2.0961617641E+00 -9.1101992169E-01 2.1000240433E-01 -1.0103751386E-01 5.2308793508E-01 2.4548571700E-01 1.0557440153E+00 3.1467290786E-01 -6.0049275979E-01 -2.4074742127E-01 -3.3921431122E-01 2.0294038171E-01 2.1567150449E-01 -1.6137444270E-01 3.0604827159E-01 4.1738335929E-02 -9.3221986381E-02 -4.4605968256E-01 -1.1009533583E-01 -1.6849842316E-01 1.2594580704E-01 2.9642223320E-01 -8.1538993431E-01 -7.2941730252E-02 -1.5255666947E-02 -2.8176777511E-01 9.2734836544E-01 -5.3564175656E-01 -4.5662839455E-02 -1.3573616307E-01 7.0401986164E-01 1.3119032745E+00 2.0211512606E-01 - fftalg 312 ionmov 8 istwfk 2 ixc 11 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.61319253E+01 mem_test 0 P mkmem 1 natom 40 nband 200 ngfft 48 50 50 nkpt 1 - npband 20 - npfft 10 nstep 40 nsym 1 ntime 50 ntypat 3 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.999999 1.999997 1.999985 1.999963 1.999927 1.999858 1.999388 1.987855 1.939752 1.876626 1.732783 1.334408 0.754302 0.266361 0.092845 0.014337 0.001407 0.000163 0.000029 0.000008 0.000005 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 3 ortalg -2 paral_kgb 1 prtden 0 prtwf 0 spgroup 1 strten 7.9645035843E-03 7.7785273118E-03 7.7879026781E-03 -3.7710052071E-04 -2.4822447540E-04 5.3564354692E-05 tolmxf 1.00000000E-06 tolvrs 1.00000000E-07 typat 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 vel 8.2487237084E-06 -1.2105599801E-05 8.4679511528E-06 1.9931454114E-05 8.0754263758E-06 -1.0350387737E-05 4.9313086325E-06 1.1905719926E-05 4.4890315854E-05 -8.1853368211E-06 -1.0216301628E-05 8.1423734031E-06 4.8228519409E-05 -5.9814671287E-05 -9.0164695721E-05 -4.5131374247E-05 -5.6957097634E-05 -8.2369331702E-05 -2.3975011822E-05 6.1993860182E-06 -7.3374400986E-05 9.8157200266E-07 1.3049516064E-05 -8.0319176446E-05 3.8018169757E-05 -3.4099629122E-05 2.6371625089E-05 4.2294287246E-05 -4.3798676461E-06 2.8777222699E-05 5.3337887878E-05 1.2710114844E-05 1.4438777299E-04 -6.5089147631E-07 2.0867808866E-05 1.1437853299E-04 2.0624048198E-05 -2.3694444613E-05 -1.6453651098E-05 4.1096633647E-05 3.1043369219E-05 1.0230895392E-05 -3.3087533043E-05 -1.6644618347E-05 3.5607515499E-05 2.8048256514E-05 -2.5251463049E-05 -1.4817171976E-05 1.3019747753E-03 3.0740259136E-04 -8.2344113938E-05 -1.0572445948E-03 -7.9682420502E-04 1.8618495763E-04 1.9388767352E-05 -5.4581060308E-04 1.8112137963E-03 -2.6912905962E-04 -4.2225239494E-04 1.2859130380E-03 -2.3007096460E-03 3.8799784331E-04 4.9973068670E-04 9.2826081764E-04 -2.4569771684E-03 -1.4776117791E-03 -3.0621324948E-04 -4.5481910404E-04 1.1903943054E-03 -1.5086648936E-03 9.0522498132E-04 1.4269945508E-03 -9.2791312909E-05 2.1331980960E-03 -1.4642273831E-03 -1.2030323620E-04 -4.0156888571E-04 2.6838912368E-03 1.2239406388E-03 -8.5886069757E-04 2.6997744033E-03 8.3605771769E-04 2.8869179107E-03 8.4332558758E-04 -1.9269320626E-04 3.4270582588E-05 -2.5851800590E-03 -1.7544724564E-05 -2.5374740117E-04 -4.3845027069E-04 -1.0359526123E-04 6.6220090298E-04 1.8292194355E-04 -1.8477728971E-04 4.8865813489E-04 -3.1379788870E-03 -1.2369045902E-03 -6.1429200230E-04 -4.9328215010E-04 -8.5188333707E-04 7.8807226924E-04 -1.8922484618E-04 2.9593897366E-04 2.3593957867E-04 -1.7996490889E-03 4.1338112100E-04 9.5944235501E-05 2.0730140062E-04 3.2298510232E-05 -1.1193800506E-03 -4.6792847029E-04 2.8038527890E-06 1.0141984642E-06 -3.6311552050E-03 2.7379628740E-04 3.4540660972E-04 2.3357971064E-04 3.9387397893E-04 2.4709904861E-05 5.8630319644E-04 wfoptalg 114 xangst 9.4867919311E-03 2.2302334098E-02 1.9904880057E-03 4.2870664720E+00 -1.4276962566E-02 -5.4122315025E-02 5.4582672755E-02 4.2887322714E+00 9.5924187621E-03 4.2783477473E+00 4.2328994896E+00 1.0863894473E-02 5.2049340492E-02 2.0610971182E-02 4.2924812064E+00 4.2262239815E+00 1.6802747464E-02 4.2626911549E+00 -5.0767017522E-02 4.2644822694E+00 4.2738102992E+00 4.2757985637E+00 4.2974399713E+00 4.2434152529E+00 2.1274061714E+00 2.1603488931E+00 2.1547464685E+00 6.4222396429E+00 2.1102542140E+00 2.1595954060E+00 2.1694523574E+00 6.4189350866E+00 2.1660793888E+00 6.4240426744E+00 6.4233002910E+00 2.1447794204E+00 2.1478231983E+00 2.1508429982E+00 6.4405260729E+00 6.3977866937E+00 2.1563448388E+00 6.4266963681E+00 2.1342992623E+00 6.4235609437E+00 6.3790431266E+00 6.4374399783E+00 6.4297279031E+00 6.3957978803E+00 2.2933438232E+00 2.3382661387E+00 -1.6169683369E-01 2.7510142203E-02 1.8521604668E+00 1.8913395634E+00 2.0849844306E+00 -1.7239344028E-01 1.8200087458E+00 6.0744931705E+00 1.8047188897E+00 -2.3370822011E-01 4.4307643203E+00 2.3294222418E+00 1.6982983500E+00 6.5549582755E+00 -3.4036577698E-01 2.7050513318E+00 2.1435946260E+00 6.1834434336E+00 -1.9585862065E-01 -6.9796922253E-02 6.6862262532E+00 2.5989013376E+00 2.2258785079E+00 4.3991296600E+00 2.6913368041E+00 6.3945382318E+00 6.7236458553E+00 -7.5985048970E-02 4.2756379571E+00 6.2680369955E+00 1.9791644717E+00 6.1972643157E+00 4.4097572339E+00 1.9117915568E+00 2.1336819333E+00 1.7889338976E+00 4.3360194129E+00 1.3654134771E-01 2.4279273404E+00 6.0781177173E+00 2.1322552839E+00 -4.0366260295E-01 6.8705003081E+00 6.3556324555E+00 2.3557301210E+00 4.4354827782E+00 4.6541553204E+00 1.5042442017E+00 6.2577433033E+00 5.8488951648E+00 4.0802873864E-02 6.2064264129E+00 2.0777655868E+00 6.9945704328E+00 4.5316620780E+00 3.1629353665E-01 6.2107166371E+00 6.1137072277E+00 1.9143982273E+00 4.6647830227E+00 5.9275805989E+00 6.4190330316E+00 6.1169387124E+00 4.0518731626E+00 4.3761518620E+00 6.8821371110E+00 6.6051458540E+00 6.4650535486E+00 4.2150837490E+00 6.8434370355E+00 xcart 1.7927438629E-02 4.2145303569E-02 3.7614772015E-03 8.1013815455E+00 -2.6979549260E-02 -1.0227635308E-01 1.0314630311E-01 8.1045294502E+00 1.8127044412E-02 8.0849055437E+00 7.9990207834E+00 2.0529785291E-02 9.8358998926E-02 3.8949090868E-02 8.1116139107E+00 7.9864059012E+00 3.1752590987E-02 8.0553188719E+00 -9.5935759700E-02 8.0587035878E+00 8.0763310093E+00 8.0800882848E+00 8.1209846183E+00 8.0188926960E+00 4.0202150374E+00 4.0824677595E+00 4.0718807113E+00 1.2136274085E+01 3.9878025353E+00 4.0810438751E+00 4.0996708138E+00 1.2130029378E+01 4.0932968269E+00 1.2139681321E+01 1.2138278419E+01 4.0530457199E+00 4.0587976266E+00 4.0645042214E+00 1.2170830430E+01 1.2090064708E+01 4.0749011935E+00 1.2144696075E+01 4.0332410913E+00 1.2138770981E+01 1.2054644499E+01 1.2164998556E+01 1.2150424846E+01 1.2086306395E+01 4.3337917545E+00 4.4186826279E+00 -3.0556273222E-01 5.1986634640E-02 3.5000760364E+00 3.5741137992E+00 3.9400495652E+00 -3.2577638924E-01 3.4393180890E+00 1.1479128488E+01 3.4104244484E+00 -4.4164453101E-01 8.3729311247E+00 4.4019700848E+00 3.2093187735E+00 1.2387075953E+01 -6.4319810350E-01 5.1118061925E+00 4.0508067831E+00 1.1685014648E+01 -3.7011915380E-01 -1.3189706798E-01 1.2635136481E+01 4.9112117744E+00 4.2063007849E+00 8.3131502804E+00 5.0858894910E+00 1.2083926004E+01 1.2705849281E+01 -1.4359093275E-01 8.0797847824E+00 1.1844873312E+01 3.7400788235E+00 1.1711132330E+01 8.3332334846E+00 3.6127624656E+00 4.0320745086E+00 3.3805951362E+00 8.1938891972E+00 2.5802575299E-01 4.5881177440E+00 1.1485977889E+01 4.0293785320E+00 -7.6281176965E-01 1.2983363978E+01 1.2010404742E+01 4.4516847716E+00 8.3818477179E+00 8.7950789355E+00 2.8426095782E+00 1.1825421053E+01 1.1052810041E+01 7.7106257037E-02 1.1728446184E+01 3.9264079275E+00 1.3217822535E+01 8.5636002541E+00 5.9770816188E-01 1.1736553533E+01 1.1553232317E+01 3.6176883589E+00 8.8151623822E+00 1.1201503963E+01 1.2130214468E+01 1.1559338938E+01 7.6569306024E+00 8.2697285351E+00 1.3005354349E+01 1.2481916732E+01 1.2217180641E+01 7.9653539128E+00 1.2932221805E+01 xred 1.1113018597E-03 2.6125402072E-03 2.3316976259E-04 5.0219557649E-01 -1.6724320682E-03 -6.3399966789E-03 6.3939239079E-03 5.0239071158E-01 1.1236751988E-03 5.0117424757E-01 4.9585034739E-01 1.2726184172E-03 6.0971642788E-03 2.4144105585E-03 5.0282986936E-01 4.9506836495E-01 1.9683075839E-03 4.9934020289E-01 -5.9469503908E-03 4.9955001764E-01 5.0064272178E-01 5.0087563108E-01 5.0341074903E-01 4.9708218501E-01 2.4920863151E-01 2.5306760809E-01 2.5241132882E-01 7.5231404992E-01 2.4719941678E-01 2.5297934309E-01 2.5413400618E-01 7.5192694755E-01 2.5373888986E-01 7.5252526065E-01 7.5243829636E-01 2.5124376878E-01 2.5160032304E-01 2.5195406847E-01 7.5445615905E-01 7.4944958233E-01 2.5259856513E-01 7.5283611966E-01 2.5001610202E-01 7.5246882974E-01 7.4725392324E-01 7.5409464773E-01 7.5319123975E-01 7.4921660874E-01 2.6864690131E-01 2.7390919156E-01 -1.8941491843E-02 3.2225933078E-03 2.1696579688E-01 2.2155531494E-01 2.4423926360E-01 -2.0194513822E-02 2.1319947971E-01 7.1157832974E-01 2.1140839526E-01 -2.7377050273E-02 5.1902863103E-01 2.7287319971E-01 1.9894207951E-01 7.6786097709E-01 -3.9871130691E-02 3.1687514571E-01 2.5110497959E-01 7.2434098237E-01 -2.2943272177E-02 -8.1761516499E-03 7.8323797163E-01 3.0444052220E-01 2.6074387877E-01 5.1532288339E-01 3.1526859839E-01 7.4906905099E-01 7.8762137897E-01 -8.9010412414E-03 5.0085681730E-01 7.3425044210E-01 2.3184330108E-01 7.2595998826E-01 5.1656781875E-01 2.2395110253E-01 2.4994378686E-01 2.0955930958E-01 5.0793002230E-01 1.5994727695E-02 2.8441228480E-01 7.1200291643E-01 2.4977666629E-01 -4.7285848007E-02 8.0482420451E-01 7.4451155022E-01 2.7595495752E-01 5.1958136067E-01 5.4519710144E-01 1.7621018684E-01 7.3304461833E-01 6.8515132627E-01 4.7797305911E-03 7.2703325473E-01 2.4339363374E-01 8.1935802809E-01 5.3084799700E-01 3.7051260114E-02 7.2753582020E-01 7.1617194316E-01 2.2425645314E-01 5.4644205182E-01 6.9436869605E-01 7.5193842103E-01 7.1655048576E-01 4.7464455987E-01 5.1263121799E-01 8.0618736297E-01 7.7374005082E-01 7.5732935681E-01 4.9376337575E-01 8.0165395840E-01 znucl 56.00000 83.00000 8.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. - - [1] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xue, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at http://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - - [2] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - - [3] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - - Proc. 0 individual time (sec): cpu= 3012.7 wall= 1555.3 ================================================================================ Calculation completed. .Delivered 23 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 594232.0 wall= 311120.5