.Version 8.8.4 of ABINIT .(MPI version, prepared for a x86_64_linux_intel0.0 computer) .Copyright (C) 1998-2018 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 https://www.abinit.org . .Starting date : Tue 29 Jan 2019. - ( at 21h15 ) - input file -> agnr.in - output file -> teph_1.out - root for input files -> teph_1i - root for output files -> teph_1o Symmetries : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 2 iscf = 17 lmnmax = 4 lnmax = 4 mgfft = 270 mpssoang = 2 mqgrid = 13197 natom = 19 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 3 occopt = 3 xclevel = 2 - mband = 50 mffmem = 1 mkmem = 1 mpw = 15664 nfft = 518400 nkpt = 11 ================================================================================ P This job should need less than 282.971 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 657.290 Mbytes ; DEN or POT disk file : 3.957 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 1 - -outvars: echo values of preprocessed input variables -------- - iomode 1 acell 2.3000000000E+01 3.8000000000E+01 8.1713259118E+00 Bohr amu 6.94100000E+00 1.20110000E+01 1.00794000E+00 autoparal 1 densfor_pred 6 diemac 1.00000000E+01 dilatmx 1.15000000E+00 ecut 4.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 401 ionmov 2 iscf 17 istwfk 2 0 0 0 0 0 0 0 0 0 1 ixc 11 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 kptrlatt 1 0 0 0 1 0 0 0 20 kptrlen 1.63426518E+02 P mkmem 1 natom 19 nband 50 ngfft 160 270 60 nkpt 11 - npband 2 - npfft 5 - npkpt 11 nstep 50 nsym 2 ntime 250 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 1.000000 0.000000 0.000000 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3.6084741264E+00 5.1566312698E-03 -3.6902328715E+00 -3.3001546685E-02 5.1068651576E-03 -3.6902324287E+00 2.9166679320E+00 8.1698820561E-03 -2.4916230611E+00 7.1922525304E-01 8.1390940821E-03 -2.4916224880E+00 2.1644427403E+00 9.3440509012E-04 -1.2484324015E+00 -1.7646247605E-03 9.4471619508E-04 -1.2484323563E+00 2.8854284597E+00 1.1733067487E-02 -1.6419902295E-16 7.1974860522E-01 1.1770948425E-02 -8.1596891251E-17 2.1639140316E+00 9.3440509012E-04 1.2484324015E+00 -1.7646247605E-03 9.4471619508E-04 1.2484323563E+00 2.8854284597E+00 8.1698820561E-03 2.4916230611E+00 7.1922525304E-01 8.1390940821E-03 2.4916224880E+00 2.1644427403E+00 5.1566312698E-03 3.6902328715E+00 -3.3001546685E-02 5.1068651576E-03 3.6902324287E+00 2.9166679320E+00 1.2275910031E-03 -4.6498096462E+00 4.7833949993E-01 1.1674384952E-03 -4.6498075422E+00 2.4053237452E+00 1.2275910031E-03 4.6498096462E+00 4.7833949993E-01 1.1674384952E-03 4.6498075422E+00 2.4053237452E+00 xcart 3.3093199857E+00 2.7035414131E-18 6.8190278565E+00 9.7446208682E-03 -6.9735294938E+00 -6.2363885196E-02 9.6505765454E-03 -6.9735286570E+00 5.5117036121E+00 1.5438839624E-02 -4.7084852118E+00 1.3591387561E+00 1.5380658785E-02 -4.7084841288E+00 4.0902040095E+00 1.7657697175E-03 -2.3591953343E+00 -3.3346575246E-03 1.7852548820E-03 -2.3591952489E+00 5.4526695648E+00 2.2172284250E-02 -3.1029118467E-16 1.3601277484E+00 2.2243868847E-02 -1.5419577776E-16 4.0892048949E+00 1.7657697175E-03 2.3591953343E+00 -3.3346575246E-03 1.7852548820E-03 2.3591952489E+00 5.4526695648E+00 1.5438839624E-02 4.7084852118E+00 1.3591387561E+00 1.5380658785E-02 4.7084841288E+00 4.0902040095E+00 9.7446208682E-03 6.9735294938E+00 -6.2363885196E-02 9.6505765454E-03 6.9735286570E+00 5.5117036121E+00 2.3198107991E-03 -8.7868668013E+00 9.0393065341E-01 2.2061390329E-03 -8.7868628253E+00 4.5454031394E+00 2.3198107991E-03 8.7868668013E+00 9.0393065341E-01 2.2061390329E-03 8.7868628253E+00 4.5454031394E+00 xred 1.4388347764E-01 -1.0916881328E-17 8.3450690012E-01 4.2367916818E-04 -1.8351393405E-01 -7.6320398757E-03 4.1959028458E-04 -1.8351391203E-01 6.7451765743E-01 6.7125389670E-04 -1.2390750557E-01 1.6633025910E-01 6.6872429500E-04 -1.2390747707E-01 5.0055573032E-01 7.6772596413E-05 -6.2084087745E-02 -4.0809258627E-04 7.7619777478E-05 -6.2084085497E-02 6.6729312032E-01 9.6401235870E-04 -1.0357236562E-17 1.6645129115E-01 9.6712473248E-04 -1.0647035843E-17 5.0043345952E-01 7.6772596413E-05 6.2084087745E-02 -4.0809258627E-04 7.7619777478E-05 6.2084085497E-02 6.6729312032E-01 6.7125389670E-04 1.2390750557E-01 1.6633025910E-01 6.6872429500E-04 1.2390747707E-01 5.0055573032E-01 4.2367916818E-04 1.8351393405E-01 -7.6320398757E-03 4.1959028458E-04 1.8351391203E-01 6.7451765743E-01 1.0086133909E-04 -2.3123333688E-01 1.1062227393E-01 9.5919088387E-05 -2.3123323224E-01 5.5626261741E-01 1.0086133909E-04 2.3123333688E-01 1.1062227393E-01 9.5919088387E-05 2.3123323224E-01 5.5626261741E-01 znucl 3.00000 6.00000 1.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 110 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)= 23.0000000 0.0000000 0.0000000 G(1)= 0.0434783 0.0000000 0.0000000 R(2)= 0.0000000 38.0000000 0.0000000 G(2)= 0.0000000 0.0263158 0.0000000 R(3)= 0.0000000 0.0000000 8.1713259 G(3)= 0.0000000 0.0000000 0.1223792 Unit cell volume ucvol= 7.1417388E+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= 160 270 60 ecut(hartree)= 59.513 => boxcut(ratio)= 2.00319 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Li.psp8 - pspatm: opening atomic psp file Li.psp8 - Li ONCVPSP r_core= 1.41 1.11 - 3.00000 3.00000 151027 znucl, zion, pspdat 8 11 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 extension_switch 1 pspatm : epsatm= 2.74231652 --- l ekb(1:nproj) --> 0 -5.185347 -1.878496 1 -9.459249 -1.095723 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is C.psp8 - pspatm: opening atomic psp file C.psp8 - C ONCVPSP r_core= 1.20 1.26 - 6.00000 4.00000 150711 znucl, zion, pspdat 8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 extension_switch 1 pspatm : epsatm= 4.31279713 --- l ekb(1:nproj) --> 0 6.442286 0.407090 1 -4.675892 -1.120618 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is H.psp8 - pspatm: opening atomic psp file H.psp8 - H ONCVPSP r_core= 1.01 0.71 - 1.00000 1.00000 150120 znucl, zion, pspdat 8 11 1 1 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 0 extension_switch 0 pspatm : epsatm= -0.10117750 --- l ekb(1:nproj) --> 0 74.806250 -14.029603 pspatm: atomic psp has been read and splines computed 3.95115628E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 15652.650 15652.649 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -94.229140442905 -9.423E+01 9.233E-03 1.441E+02 ETOT 2 -93.879559760378 3.496E-01 1.117E-03 1.408E+01 ETOT 3 -93.859404169519 2.016E-02 9.013E-04 1.852E+00 ETOT 4 -93.854538046603 4.866E-03 4.884E-04 1.206E+00 ETOT 5 -93.851610394737 2.928E-03 2.400E-04 8.818E-02 ETOT 6 -93.851276180222 3.342E-04 1.994E-04 3.796E-02 ETOT 7 -93.850896105980 3.801E-04 7.555E-05 1.198E-02 ETOT 8 -93.850831242111 6.486E-05 7.229E-05 5.394E-03 ETOT 9 -93.850905077650 -7.384E-05 9.370E-05 2.943E-03 ETOT 10 -93.850985890337 -8.081E-05 1.032E-04 1.478E-03 ETOT 11 -93.851045114902 -5.922E-05 1.531E-04 6.126E-04 ETOT 12 -93.851140899759 -9.578E-05 5.336E-05 2.460E-04 ETOT 13 -93.851192094976 -5.120E-05 4.200E-05 1.057E-04 ETOT 14 -93.851221692224 -2.960E-05 2.106E-05 4.641E-05 ETOT 15 -93.851246627681 -2.494E-05 2.839E-05 1.594E-05 ETOT 16 -93.851251993114 -5.365E-06 3.809E-05 1.065E-05 ETOT 17 -93.851260800861 -8.808E-06 3.424E-05 5.226E-06 ETOT 18 -93.851265816233 -5.015E-06 3.887E-05 2.549E-06 ETOT 19 -93.851269253751 -3.438E-06 2.060E-05 1.382E-06 ETOT 20 -93.851271265259 -2.012E-06 2.144E-05 6.786E-07 ETOT 21 -93.851273103518 -1.838E-06 7.963E-06 3.231E-07 ETOT 22 -93.851274130228 -1.027E-06 7.204E-06 1.545E-07 ETOT 23 -93.851274856947 -7.267E-07 7.841E-06 7.178E-08 ETOT 24 -93.851275283731 -4.268E-07 8.576E-06 2.744E-08 ETOT 25 -93.851275457568 -1.738E-07 8.381E-06 1.196E-08 ETOT 26 -93.851275558654 -1.011E-07 9.506E-06 2.620E-09 At SCF step 26 nres2 = 2.62E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.14652907E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.28216030E-06 sigma(3 1)= 5.27682246E-08 sigma(3 3)= -1.57546453E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22240423 2 2.00000 4.71117272 3 2.00000 4.71175925 4 2.00000 4.73465436 5 2.00000 4.73609842 6 2.00000 4.73818326 7 2.00000 4.73908756 8 2.00000 4.72655254 9 2.00000 4.72870940 10 2.00000 4.73818326 11 2.00000 4.73908756 12 2.00000 4.73465436 13 2.00000 4.73609842 14 2.00000 4.71117272 15 2.00000 4.71175925 16 2.00000 2.07408498 17 2.00000 2.07497718 18 2.00000 2.07408498 19 2.00000 2.07497718 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30931998570000E+00 2.70354141309996E-18 6.81902785650000E+00 9.74462086820000E-03 -6.97352949380000E+00 -6.23638851960000E-02 9.65057654540000E-03 -6.97352865700000E+00 5.51170361210000E+00 1.54388396240000E-02 -4.70848521180000E+00 1.35913875610000E+00 1.53806587850000E-02 -4.70848412880000E+00 4.09020400950000E+00 1.76576971750000E-03 -2.35919533430000E+00 -3.33465752460000E-03 1.78525488200000E-03 -2.35919524890000E+00 5.45266956480000E+00 2.21722842500000E-02 -3.10291184670000E-16 1.36012774840000E+00 2.22438688470000E-02 -1.54195777760000E-16 4.08920489490000E+00 1.76576971750000E-03 2.35919533430000E+00 -3.33465752460000E-03 1.78525488200000E-03 2.35919524890000E+00 5.45266956480000E+00 1.54388396240000E-02 4.70848521180000E+00 1.35913875610000E+00 1.53806587850000E-02 4.70848412880000E+00 4.09020400950000E+00 9.74462086820000E-03 6.97352949380000E+00 -6.23638851960000E-02 9.65057654540000E-03 6.97352865700000E+00 5.51170361210000E+00 2.31981079910000E-03 -8.78686680130000E+00 9.03930653410000E-01 2.20613903290000E-03 -8.78686282530000E+00 4.54540313940000E+00 2.31981079910000E-03 8.78686680130000E+00 9.03930653410000E-01 2.20613903290000E-03 8.78686282530000E+00 4.54540313940000E+00 Reduced coordinates (xred) 1.43883477639130E-01 -1.09168813282860E-17 8.34506900116763E-01 4.23679168182627E-04 -1.83513934047368E-01 -7.63203987567574E-03 4.19590284582613E-04 -1.83513912026316E-01 6.74517657427015E-01 6.71253896695661E-04 -1.23907505573684E-01 1.66330259099971E-01 6.68724295000002E-04 -1.23907477073684E-01 5.00555730324431E-01 7.67725964130498E-05 -6.20840877447368E-02 -4.08092586269813E-04 7.76197774782526E-05 -6.20840854973684E-02 6.67293120315510E-01 9.64012358695649E-04 -1.03572365617231E-17 1.66451291146749E-01 9.67124732478250E-04 -1.06470358431539E-17 5.00433459519083E-01 7.67725964130372E-05 6.20840877447368E-02 -4.08092586269813E-04 7.76197774782401E-05 6.20840854973684E-02 6.67293120315510E-01 6.71253896695636E-04 1.23907505573684E-01 1.66330259099971E-01 6.68724294999977E-04 1.23907477073684E-01 5.00555730324431E-01 4.23679168182590E-04 1.83513934047368E-01 -7.63203987567574E-03 4.19590284582576E-04 1.83513912026316E-01 6.74517657427015E-01 1.00861339091325E-04 -2.31233336876316E-01 1.10622273932882E-01 9.59190883869678E-05 -2.31233232244737E-01 5.56262617409018E-01 1.00861339091279E-04 2.31233336876316E-01 1.10622273932882E-01 9.59190883869210E-05 2.31233232244737E-01 5.56262617409018E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.36764E-03 2.07063E-03 (free atoms) -3.12778216096193E-04 4.19764893462936E-20 -1.14913087169115E-04 -2.71577589439256E-05 1.78470349276133E-03 5.36401811981689E-03 -2.42533752868179E-05 1.79046172082006E-03 -5.36763796490484E-03 -2.08697984127525E-05 -1.41776064077242E-05 1.33418527102293E-03 -2.67163579266072E-05 -1.39757894558880E-05 -1.32576546792168E-03 3.38271060890707E-05 -9.30151736463329E-05 5.12768977945264E-03 8.81323133418737E-05 -4.66169382589836E-05 -5.12876560138088E-03 3.99385493974185E-05 2.03788164529256E-20 1.37884980266180E-03 1.33117913260239E-04 1.46732259678661E-20 -1.27289754556221E-03 3.38271060890707E-05 9.30151736463329E-05 5.12768977945264E-03 8.81323133418737E-05 4.66169382589837E-05 -5.12876560138088E-03 -2.08697984127525E-05 1.41776064077243E-05 1.33418527102293E-03 -2.67163579266072E-05 1.39757894558880E-05 -1.32576546792168E-03 -2.71577589439256E-05 -1.78470349276133E-03 5.36401811981689E-03 -2.42533752868179E-05 -1.79046172082006E-03 -5.36763796490484E-03 2.34555251788990E-05 2.90948286799905E-04 1.80372393652343E-04 2.34432226795274E-05 2.90007308861217E-04 -1.79616114702642E-04 2.34555251788990E-05 -2.90948286799905E-04 1.80372393652343E-04 2.34432226795274E-05 -2.90007308861217E-04 -1.79616114702642E-04 Reduced forces (fred) 7.19389897021243E-03 -8.67325196907234E-19 9.38992286789920E-04 6.24628455710288E-04 -6.78187327249305E-02 -4.38311402538245E-02 5.57827631596811E-04 -6.80375453911622E-02 4.38607191877883E-02 4.80005363493307E-04 5.38749043493521E-04 -1.09020626762516E-02 6.14476232311967E-04 5.31079999323743E-04 1.08332617209980E-02 -7.78023440048627E-04 3.53457659856065E-03 -4.19000243625134E-02 -2.02704320686309E-03 1.77144365384138E-03 4.19088152541121E-02 -9.18586636140626E-04 -8.67325196907234E-19 -1.12670311209707E-02 -3.06171200498550E-03 -8.67325196907234E-19 1.04012606971191E-02 -7.78023440048627E-04 -3.53457659856065E-03 -4.19000243625134E-02 -2.02704320686309E-03 -1.77144365384138E-03 4.19088152541121E-02 4.80005363493307E-04 -5.38749043493523E-04 -1.09020626762516E-02 6.14476232311967E-04 -5.31079999323744E-04 1.08332617209980E-02 6.24628455710288E-04 6.78187327249305E-02 -4.38311402538245E-02 5.57827631596811E-04 6.80375453911622E-02 4.38607191877883E-02 -5.39477079114677E-04 -1.10560348983964E-02 -1.47388161402478E-03 -5.39194121629131E-04 -1.10202777367262E-02 1.46770181224654E-03 -5.39477079114677E-04 1.10560348983964E-02 -1.47388161402478E-03 -5.39194121629131E-04 1.10202777367262E-02 1.46770181224654E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17132591180000E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00349406133785E-16 5.00349406133785E-16 8.17132591180000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14173884691320E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17132591180000E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.14652907212030E-07 0.00000000000000E+00 5.27682246452644E-08 0.00000000000000E+00 8.28216029757870E-06 0.00000000000000E+00 5.27682246452644E-08 0.00000000000000E+00 -1.57546453114172E-06 Total energy (etotal) [Ha]= -9.38512755586542E+01 --- Iteration: ( 2/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -94.290952017982 -9.429E+01 1.080E-03 1.482E+02 ETOT 2 -93.866974654723 4.240E-01 2.769E-04 1.140E+01 ETOT 3 -93.852609404599 1.437E-02 5.884E-04 6.331E-01 ETOT 4 -93.851317404521 1.292E-03 8.340E-04 2.252E-01 ETOT 5 -93.851330259506 -1.285E-05 5.737E-04 6.202E-02 ETOT 6 -93.851242869542 8.739E-05 1.170E-04 2.604E-02 ETOT 7 -93.851258190002 -1.532E-05 1.072E-04 1.059E-02 ETOT 8 -93.851280443485 -2.225E-05 1.486E-04 3.733E-03 ETOT 9 -93.851285163801 -4.720E-06 1.737E-04 1.943E-03 ETOT 10 -93.851295171649 -1.001E-05 1.051E-04 9.253E-04 ETOT 11 -93.851313850024 -1.868E-05 1.326E-04 3.647E-04 ETOT 12 -93.851347684262 -3.383E-05 7.539E-05 9.925E-05 ETOT 13 -93.851368947275 -2.126E-05 7.558E-05 3.826E-05 ETOT 14 -93.851383846305 -1.490E-05 1.053E-04 1.457E-05 ETOT 15 -93.851400486184 -1.664E-05 9.872E-05 3.921E-06 ETOT 16 -93.851407162516 -6.676E-06 6.014E-05 1.554E-06 ETOT 17 -93.851409918503 -2.756E-06 4.220E-05 6.979E-07 ETOT 18 -93.851411739629 -1.821E-06 2.421E-05 2.752E-07 ETOT 19 -93.851412719529 -9.799E-07 1.964E-05 9.428E-08 ETOT 20 -93.851413133507 -4.140E-07 2.400E-05 3.480E-08 ETOT 21 -93.851413355218 -2.217E-07 2.474E-05 1.179E-08 ETOT 22 -93.851413450487 -9.527E-08 2.313E-05 3.800E-09 At SCF step 22 nres2 = 3.80E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.39428153E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.87558119E-06 sigma(3 1)= 5.17129109E-08 sigma(3 3)= 6.97201932E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22226140 2 2.00000 4.70307100 3 2.00000 4.70244519 4 2.00000 4.74189514 5 2.00000 4.74241228 6 2.00000 4.73019892 7 2.00000 4.72994266 8 2.00000 4.73309487 9 2.00000 4.73131367 10 2.00000 4.73019892 11 2.00000 4.72994266 12 2.00000 4.74189514 13 2.00000 4.74241228 14 2.00000 4.70307100 15 2.00000 4.70244519 16 2.00000 2.07504486 17 2.00000 2.07588389 18 2.00000 2.07504486 19 2.00000 2.07588389 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30900720748390E+00 2.74843374285627E-18 6.81923523207733E+00 9.71746310925608E-03 -6.97174479030724E+00 -5.70025611142489E-02 9.62632317011318E-03 -6.97173819527918E+00 5.50659622524581E+00 1.54179698255872E-02 -4.70849938940641E+00 1.36053724267696E+00 1.53539424270734E-02 -4.70849810458946E+00 4.08907150051145E+00 1.79959682358907E-03 -2.35928834947365E+00 1.79311700061426E-03 1.87338719534187E-03 -2.35924186583826E+00 5.44779827141795E+00 2.22122227993974E-02 -3.10283684191294E-16 1.36157094836329E+00 2.23769867602602E-02 -1.54186092374762E-16 4.08812520911046E+00 1.79959682358907E-03 2.35928834947365E+00 1.79311700061426E-03 1.87338719534187E-03 2.35924186583826E+00 5.44779827141795E+00 1.54179698255873E-02 4.70849938940641E+00 1.36053724267696E+00 1.53539424270734E-02 4.70849810458946E+00 4.08907150051145E+00 9.71746310925608E-03 6.97174479030724E+00 -5.70025611142489E-02 9.62632317011318E-03 6.97173819527918E+00 5.50659622524581E+00 2.34326632427890E-03 -8.78657585301320E+00 9.04153757649253E-01 2.22958225557953E-03 -8.78657281799114E+00 4.54543834843871E+00 2.34326632427890E-03 8.78657585301320E+00 9.04153757649253E-01 2.22958225557953E-03 8.78657281799114E+00 4.54543834843871E+00 Reduced coordinates (xred) 1.43869878586257E-01 -1.09160341114990E-17 8.34492837149699E-01 4.22498396054631E-04 -1.83466968165980E-01 -6.97559584471733E-03 4.18535790004925E-04 -1.83466794612610E-01 6.73860770402455E-01 6.70346514155976E-04 -1.23907878668590E-01 1.66493535572532E-01 6.67562714220584E-04 -1.23907844857617E-01 5.00393484260300E-01 7.82433401560529E-05 -6.20865355124644E-02 2.19429780944530E-04 8.14516171887689E-05 -6.20853122589015E-02 6.66665466290112E-01 9.65748817365102E-04 -1.03593647204619E-17 1.66620033627168E-01 9.72912467837391E-04 -1.06450411833500E-17 5.00277683386874E-01 7.82433401560403E-05 6.20865355124644E-02 2.19429780944530E-04 8.14516171887563E-05 6.20853122589015E-02 6.66665466290112E-01 6.70346514155951E-04 1.23907878668590E-01 1.66493535572532E-01 6.67562714220559E-04 1.23907844857617E-01 5.00393484260300E-01 4.22498396054594E-04 1.83466968165980E-01 -6.97559584471733E-03 4.18535790004888E-04 1.83466794612610E-01 6.73860770402455E-01 1.01881144533886E-04 -2.31225680342453E-01 1.10644347754879E-01 9.69383589382516E-05 -2.31225600473451E-01 5.56240636139804E-01 1.01881144533839E-04 2.31225680342453E-01 1.10644347754879E-01 9.69383589382048E-05 2.31225600473451E-01 5.56240636139804E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42326E-03 5.30011E-04 (free atoms) -3.72119512081545E-04 2.27917716185735E-20 -1.12057411731570E-04 -2.27801638467721E-05 1.41960324949950E-03 -1.75500087782470E-04 -2.13678411375532E-05 1.42326062481887E-03 1.75156024582200E-04 -2.96204490908387E-05 2.47993563650025E-04 6.66130745444396E-04 -3.11714341132726E-05 2.61201254237195E-04 -6.60676563397843E-04 7.20628525594089E-05 1.00033873664785E-04 9.69519235666019E-04 1.18782467951208E-04 1.05183380389388E-04 -9.49013828978904E-04 1.75102553543748E-05 -1.06617075857284E-21 7.49658154332762E-04 9.68255798777550E-05 -5.92283367361740E-21 -6.89837387644346E-04 7.20628525594089E-05 -1.00033873664785E-04 9.69519235666019E-04 1.18782467951208E-04 -1.05183380389388E-04 -9.49013828978904E-04 -2.96204490908387E-05 -2.47993563650025E-04 6.66130745444396E-04 -3.11714341132726E-05 -2.61201254237195E-04 -6.60676563397843E-04 -2.27801638467721E-05 -1.41960324949950E-03 -1.75500087782470E-04 -2.13678411375532E-05 -1.42326062481887E-03 1.75156024582200E-04 2.16338603769841E-05 1.05356333086326E-04 4.40286930639190E-04 2.13525457255431E-05 1.06061652295116E-04 -4.39784133651011E-04 2.16338603769841E-05 -1.05356333086326E-04 4.40286930639190E-04 2.13525457255431E-05 -1.06061652295116E-04 -4.39784133651011E-04 Reduced forces (fred) 8.55874877787554E-03 -2.28879701009341E-22 9.15700909675076E-04 5.23943768475758E-04 -5.39449234809811E-02 1.43413619453776E-03 4.91460346163723E-04 -5.40839037431172E-02 -1.43132460911378E-03 6.81270329089291E-04 -9.42375541870095E-03 -5.44342868660176E-03 7.16942984605271E-04 -9.92564766101341E-03 5.39885868106276E-03 -1.65744560886640E-03 -3.80128719926183E-03 -7.92263208946441E-03 -2.73199676287779E-03 -3.99696845479674E-03 7.75506780909688E-03 -4.02735873150621E-04 -2.28879701009024E-22 -6.12599062623588E-03 -2.22698833718836E-03 -2.28879701008967E-22 5.63715254201114E-03 -1.65744560886640E-03 3.80128719926183E-03 -7.92263208946441E-03 -2.73199676287779E-03 3.99696845479674E-03 7.75506780909688E-03 6.81270329089291E-04 9.42375541870095E-03 -5.44342868660176E-03 7.16942984605271E-04 9.92564766101341E-03 5.39885868106276E-03 5.23943768475758E-04 5.39449234809811E-02 1.43413619453776E-03 4.91460346163723E-04 5.40839037431172E-02 -1.43132460911378E-03 -4.97578788670634E-04 -4.00354065728038E-03 -3.59789804774484E-03 -4.91108551687491E-04 -4.03034278721441E-03 3.59378933550222E-03 -4.97578788670634E-04 4.00354065728038E-03 -3.59789804774484E-03 -4.91108551687491E-04 4.03034278721441E-03 3.59378933550222E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17171212082439E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00373054616061E-16 5.00373054616061E-16 8.17171212082439E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14207639360052E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17171212082439E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.39428152951540E-07 0.00000000000000E+00 5.17129109052217E-08 0.00000000000000E+00 6.87558118950008E-06 0.00000000000000E+00 5.17129109052217E-08 0.00000000000000E+00 6.97201932280147E-07 Total energy (etotal) [Ha]= -9.38514134504867E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.37892E-04 Relative =-1.46926E-06 --- Iteration: ( 3/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.865092896550 -9.387E+01 6.927E-05 4.423E+00 ETOT 2 -93.852312329490 1.278E-02 3.226E-05 3.203E-01 ETOT 3 -93.851585275118 7.271E-04 1.578E-05 3.116E-02 ETOT 4 -93.851420568903 1.647E-04 1.100E-05 2.405E-02 ETOT 5 -93.851382926988 3.764E-05 5.095E-06 2.949E-03 ETOT 6 -93.851379082987 3.844E-06 1.091E-05 1.122E-03 ETOT 7 -93.851378671239 4.117E-07 6.952E-06 3.461E-04 ETOT 8 -93.851386233665 -7.562E-06 6.283E-06 1.659E-04 ETOT 9 -93.851394737215 -8.504E-06 4.780E-06 8.275E-05 ETOT 10 -93.851407256646 -1.252E-05 4.161E-06 2.999E-05 ETOT 11 -93.851412108573 -4.852E-06 8.395E-06 1.598E-05 ETOT 12 -93.851417989677 -5.881E-06 5.060E-06 5.176E-06 ETOT 13 -93.851421575138 -3.585E-06 7.666E-06 1.738E-06 ETOT 14 -93.851423349446 -1.774E-06 5.202E-06 7.800E-07 ETOT 15 -93.851424616077 -1.267E-06 3.558E-06 3.350E-07 ETOT 16 -93.851425458281 -8.422E-07 2.279E-06 1.456E-07 ETOT 17 -93.851425950137 -4.919E-07 1.417E-06 7.324E-08 ETOT 18 -93.851426203499 -2.534E-07 8.111E-07 4.088E-08 ETOT 19 -93.851426462681 -2.592E-07 1.587E-06 1.747E-08 ETOT 20 -93.851426633080 -1.704E-07 1.355E-06 6.030E-09 At SCF step 20 nres2 = 6.03E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.37629882E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.55631788E-06 sigma(3 1)= 5.02973698E-08 sigma(3 3)= 6.31164218E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22214820 2 2.00000 4.70191024 3 2.00000 4.70249801 4 2.00000 4.74473968 5 2.00000 4.74538305 6 2.00000 4.72819746 7 2.00000 4.72757047 8 2.00000 4.73437154 9 2.00000 4.73436816 10 2.00000 4.72819746 11 2.00000 4.72757047 12 2.00000 4.74473968 13 2.00000 4.74538305 14 2.00000 4.70191024 15 2.00000 4.70249801 16 2.00000 2.07302622 17 2.00000 2.07336333 18 2.00000 2.07302622 19 2.00000 2.07336333 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30855924307811E+00 2.80201752211276E-18 6.81895584779725E+00 9.68952247585189E-03 -6.96999763708190E+00 -5.68566084724193E-02 9.60019364953075E-03 -6.96998646585137E+00 5.50633525365212E+00 1.53825723197470E-02 -4.70821523112740E+00 1.36136066030987E+00 1.53163843552665E-02 -4.70819875073933E+00 4.08814050706598E+00 1.88461982859143E-03 -2.35917936687433E+00 3.23889081179488E-03 2.01562342811373E-03 -2.35912396654809E+00 5.44626161173700E+00 2.22349311651247E-02 -3.10251904343880E-16 1.36249325327500E+00 2.24968890269613E-02 -1.54163771304519E-16 4.08716412728151E+00 1.88461982859143E-03 2.35917936687433E+00 3.23889081179488E-03 2.01562342811373E-03 2.35912396654809E+00 5.44626161173700E+00 1.53825723197470E-02 4.70821523112740E+00 1.36136066030987E+00 1.53163843552665E-02 4.70819875073933E+00 4.08814050706598E+00 9.68952247585189E-03 6.96999763708190E+00 -5.68566084724193E-02 9.60019364953075E-03 6.96998646585137E+00 5.50633525365212E+00 2.36965010063131E-03 -8.78643594898011E+00 9.04652587816281E-01 2.25564185976773E-03 -8.78643216396292E+00 4.54482575560361E+00 2.36965010063131E-03 8.78643594898011E+00 9.04652587816281E-01 2.25564185976773E-03 8.78643216396292E+00 4.54482575560361E+00 Reduced coordinates (xred) 1.43850401872961E-01 -1.09141738185392E-17 8.34476164005525E-01 4.21283585906623E-04 -1.83420990449524E-01 -6.95788117644946E-03 4.17399723892645E-04 -1.83420696469773E-01 6.73842978713568E-01 6.68807492162924E-04 -1.23900400819142E-01 1.66597796935492E-01 6.65929754576805E-04 -1.23899967124719E-01 5.00290056776659E-01 8.19399925474597E-05 -6.20836675493246E-02 3.96362322998823E-04 8.76358012223279E-05 -6.20822096460023E-02 6.66491410030313E-01 9.66736137614113E-04 -1.03600145899483E-17 1.66736399069603E-01 9.78125609867873E-04 -1.06429051212573E-17 5.00170571378111E-01 8.19399925474471E-05 6.20836675493246E-02 3.96362322998823E-04 8.76358012223153E-05 6.20822096460023E-02 6.66491410030313E-01 6.68807492162899E-04 1.23900400819142E-01 1.66597796935492E-01 6.65929754576780E-04 1.23899967124719E-01 5.00290056776659E-01 4.21283585906586E-04 1.83420990449524E-01 -6.95788117644946E-03 4.17399723892608E-04 1.83420696469773E-01 6.73842978713568E-01 1.03028265244860E-04 -2.31221998657371E-01 1.10707715094308E-01 9.80713852073037E-05 -2.31221899051656E-01 5.56177345514670E-01 1.03028265244814E-04 2.31221998657371E-01 1.10707715094308E-01 9.80713852072569E-05 2.31221899051656E-01 5.56177345514670E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.84472E-04 2.74314E-04 (free atoms) -3.70137716201718E-04 2.15301718956573E-20 -1.08937064937308E-04 -2.43864869967575E-05 5.79604106006959E-04 -1.69708146688208E-04 -2.43391226669141E-05 5.84471938384781E-04 1.69968241412638E-04 -2.76382192314131E-05 4.64604089727870E-04 1.80986658196772E-04 -2.58029830338983E-05 4.71485424131644E-04 -1.74062399127116E-04 8.03504229686722E-05 1.89180088170666E-04 -8.75542507544556E-05 1.19550003467824E-04 1.86295663046932E-04 1.15592388786907E-04 1.05533663664000E-05 -1.78043389089203E-21 1.28466138396383E-04 7.63091588394085E-05 -5.80681492976540E-21 -9.06836536821447E-05 8.03504229686722E-05 -1.89180088170666E-04 -8.75542507544556E-05 1.19550003467824E-04 -1.86295663046932E-04 1.15592388786907E-04 -2.76382192314131E-05 -4.64604089727870E-04 1.80986658196772E-04 -2.58029830338983E-05 -4.71485424131644E-04 -1.74062399127116E-04 -2.43864869967575E-05 -5.79604106006959E-04 -1.69708146688208E-04 -2.43391226669141E-05 -5.84471938384781E-04 1.69968241412638E-04 2.22521967082927E-05 5.69063443998706E-04 1.62295192420037E-04 2.16517842821485E-05 5.71054141911883E-04 -1.61940394135039E-04 2.22521967082927E-05 -5.69063443998706E-04 1.62295192420037E-04 2.16517842821485E-05 -5.71054141911883E-04 -1.61940394135039E-04 Reduced forces (fred) 8.51316747263951E-03 4.31006098062992E-20 8.90183648182918E-04 5.60889200925422E-04 -2.20249560282644E-02 1.38677700957164E-03 5.59799821339023E-04 -2.22099336586217E-02 -1.38890238417025E-03 6.35679042322501E-04 -1.76549554096591E-02 -1.47893982418890E-03 5.93468609779662E-04 -1.79164461170025E-02 1.42235796012696E-03 -1.84805972827946E-03 -7.18884335048531E-03 7.15453114101950E-04 -2.74965007975995E-03 -7.07923519578343E-03 -9.44567897177365E-04 -2.42727426427200E-04 4.31006098062991E-20 -1.04976626469123E-03 -1.75511065330640E-03 4.31006098062991E-20 7.41025157156421E-04 -1.84805972827946E-03 7.18884335048531E-03 7.15453114101950E-04 -2.74965007975995E-03 7.07923519578343E-03 -9.44567897177365E-04 6.35679042322501E-04 1.76549554096591E-02 -1.47893982418890E-03 5.93468609779662E-04 1.79164461170025E-02 1.42235796012696E-03 5.60889200925422E-04 2.20249560282644E-02 1.38677700957164E-03 5.59799821339023E-04 2.22099336586217E-02 -1.38890238417025E-03 -5.11800524290732E-04 -2.16244108719508E-02 -1.32620175285758E-03 -4.97991038489416E-04 -2.17000573926516E-02 1.32330250426950E-03 -5.11800524290732E-04 2.16244108719508E-02 -1.32620175285758E-03 -4.97991038489416E-04 2.17000573926516E-02 1.32330250426950E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17154059268265E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00362551546574E-16 5.00362551546574E-16 8.17154059268265E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14192647800464E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17154059268265E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.37629881743139E-07 0.00000000000000E+00 5.02973697972424E-08 0.00000000000000E+00 6.55631788470090E-06 0.00000000000000E+00 5.02973697972424E-08 0.00000000000000E+00 6.31164217977602E-07 Total energy (etotal) [Ha]= -9.38514266330795E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.31826E-05 Relative =-1.40462E-07 --- Iteration: ( 4/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851432970042 -9.385E+01 2.464E-06 2.749E-04 ETOT 2 -93.851432986157 -1.612E-08 2.041E-06 3.057E-06 ETOT 3 -93.851432982501 3.657E-09 1.946E-06 1.814E-06 ETOT 4 -93.851432980912 1.589E-09 1.786E-06 1.683E-07 ETOT 5 -93.851432981044 -1.329E-10 1.670E-06 4.737E-09 At SCF step 5 nres2 = 4.74E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.23764682E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.11481099E-06 sigma(3 1)= 4.83981933E-08 sigma(3 3)= 4.20209177E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22214831 2 2.00000 4.70195096 3 2.00000 4.70406114 4 2.00000 4.74659259 5 2.00000 4.74628860 6 2.00000 4.72782963 7 2.00000 4.72758100 8 2.00000 4.73469653 9 2.00000 4.73568804 10 2.00000 4.72782963 11 2.00000 4.72758100 12 2.00000 4.74659259 13 2.00000 4.74628860 14 2.00000 4.70195096 15 2.00000 4.70406114 16 2.00000 2.07236223 17 2.00000 2.07454600 18 2.00000 2.07236223 19 2.00000 2.07454600 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30791589204997E+00 2.81636697894174E-18 6.81855773825111E+00 9.64733132615227E-03 -6.96867490277821E+00 -5.68780407871272E-02 9.55863633396025E-03 -6.96865555987828E+00 5.50619144908129E+00 1.53341063461532E-02 -4.70749359298043E+00 1.36183781054885E+00 1.52697224860455E-02 -4.70746354374142E+00 4.08750975032399E+00 2.01997428306057E-03 -2.35889013904115E+00 3.66197213273181E-03 2.22235607916869E-03 -2.35883491431979E+00 5.44571841456514E+00 2.22568836253260E-02 -3.10268157434571E-16 1.36292439404167E+00 2.26389625709268E-02 -1.54192440713775E-16 4.08664356091909E+00 2.01997428306057E-03 2.35889013904115E+00 3.66197213273181E-03 2.22235607916869E-03 2.35883491431979E+00 5.44571841456514E+00 1.53341063461532E-02 4.70749359298043E+00 1.36183781054885E+00 1.52697224860455E-02 4.70746354374142E+00 4.08750975032399E+00 9.64733132615227E-03 6.96867490277821E+00 -5.68780407871272E-02 9.55863633396025E-03 6.96865555987828E+00 5.50619144908129E+00 2.40833713286128E-03 -8.78559627451283E+00 9.04992520215658E-01 2.29340654208643E-03 -8.78558954832696E+00 4.54432118960514E+00 2.40833713286128E-03 8.78559627451283E+00 9.04992520215658E-01 2.29340654208643E-03 8.78558954832696E+00 4.54432118960514E+00 Reduced coordinates (xred) 1.43822430089129E-01 -1.09131546965418E-17 8.34452759148006E-01 4.19449188093596E-04 -1.83386181652058E-01 -6.96071513826099E-03 4.15592884085232E-04 -1.83385672628376E-01 6.73845822454167E-01 6.66700275919712E-04 -1.23881410341590E-01 1.66661244525303E-01 6.63900977654155E-04 -1.23880619572143E-01 5.00228042371476E-01 8.78249688287266E-05 -6.20760562905566E-02 4.48150894570989E-04 9.66241773551524E-05 -6.20746030084156E-02 6.66445153215425E-01 9.67690592405473E-04 -1.03611370333347E-17 1.66794220240761E-01 9.84302720475065E-04 -1.06428207505411E-17 5.00122038408966E-01 8.78249688287141E-05 6.20760562905566E-02 4.48150894570989E-04 9.66241773551398E-05 6.20746030084156E-02 6.66445153215425E-01 6.66700275919687E-04 1.23881410341590E-01 1.66661244525303E-01 6.63900977654130E-04 1.23880619572143E-01 5.00228042371476E-01 4.19449188093559E-04 1.83386181652058E-01 -6.96071513826099E-03 4.15592884085195E-04 1.83385672628376E-01 6.73845822454167E-01 1.04710310124425E-04 -2.31199901960864E-01 1.10752674464550E-01 9.97133279168128E-05 -2.31199724955973E-01 5.56132469752082E-01 1.04710310124378E-04 2.31199901960864E-01 1.10752674464550E-01 9.97133279167660E-05 2.31199724955973E-01 5.56132469752082E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.34508E-04 2.80441E-04 (free atoms) -3.42322843876456E-04 2.21159551504751E-20 -1.05440924220521E-04 -2.41394978053568E-05 2.43597371197768E-04 -7.04110939271665E-05 -2.52621558527314E-05 2.45745146279390E-04 7.22266153070550E-05 -2.15323059368779E-05 4.72690988940225E-04 -1.39077922685535E-04 -1.64908242501217E-05 4.74492539266460E-04 1.48925402028271E-04 7.23685594089990E-05 2.36651362024056E-04 -3.79580821937088E-04 1.02541976411990E-04 2.32088487167415E-04 4.08339038592138E-04 1.77493353528862E-05 6.78930627137898E-23 -1.84643428562139E-04 6.68594866553594E-05 -2.93923641719701E-21 2.08052416643677E-04 7.23685594089990E-05 -2.36651362024056E-04 -3.79580821937088E-04 1.02541976411990E-04 -2.32088487167415E-04 4.08339038592138E-04 -2.15323059368779E-05 -4.72690988940225E-04 -1.39077922685534E-04 -1.64908242501217E-05 -4.74492539266460E-04 1.48925402028271E-04 -2.41394978053568E-05 -2.43597371197768E-04 -7.04110939271664E-05 -2.52621558527314E-05 -2.45745146279390E-04 7.22266153070550E-05 2.12066064730574E-05 7.30827146116596E-04 4.11690761253509E-05 2.01646524851459E-05 7.34507787281255E-04 -4.05743254335334E-05 2.12066064730574E-05 -7.30827146116596E-04 4.11690761253510E-05 2.01646524851459E-05 -7.34507787281255E-04 -4.05743254335333E-05 Reduced forces (fred) 7.87342540915848E-03 -4.38796031642435E-20 8.61588654229212E-04 5.55208449523207E-04 -9.25670010551520E-03 5.75349657715795E-04 5.81029584612822E-04 -9.33831555861682E-03 -5.90184814311645E-04 4.95243036548191E-04 -1.79622575797285E-02 1.13644641419316E-03 3.79288957752800E-04 -1.80307164921255E-02 -1.21691305024723E-03 -1.66447686640698E-03 -8.99275175691413E-03 3.10166599886787E-03 -2.35846545747578E-03 -8.81936251236179E-03 -3.33665780464942E-03 -4.08234713116382E-04 -4.38796031642436E-20 1.50877549967605E-03 -1.53776819307327E-03 -4.38796031642436E-20 -1.70005719307109E-03 -1.66447686640698E-03 8.99275175691413E-03 3.10166599886787E-03 -2.35846545747578E-03 8.81936251236179E-03 -3.33665780464942E-03 4.95243036548191E-04 1.79622575797285E-02 1.13644641419316E-03 3.79288957752800E-04 1.80307164921255E-02 -1.21691305024723E-03 5.55208449523207E-04 9.25670010551520E-03 5.75349657715795E-04 5.81029584612822E-04 9.33831555861682E-03 -5.90184814311645E-04 -4.87751948880320E-04 -2.77714315524306E-02 -3.36404571156042E-04 -4.63787007158356E-04 -2.79112959166877E-02 3.31544689170435E-04 -4.87751948880320E-04 2.77714315524306E-02 -3.36404571156042E-04 -4.63787007158356E-04 2.79112959166877E-02 3.31544689170435E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17129269871790E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00347372419051E-16 5.00347372419051E-16 8.17129269871790E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14170981867944E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17129269871790E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.23764681579690E-07 0.00000000000000E+00 4.83981932560630E-08 0.00000000000000E+00 6.11481099321429E-06 0.00000000000000E+00 4.83981932560630E-08 0.00000000000000E+00 4.20209176500662E-07 Total energy (etotal) [Ha]= -9.38514329810445E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.34796E-06 Relative =-6.76384E-08 --- Iteration: ( 5/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851446598213 -9.385E+01 1.458E-06 9.706E-04 ETOT 2 -93.851446637616 -3.940E-08 1.126E-06 1.499E-05 ETOT 3 -93.851446622550 1.507E-08 9.580E-07 1.137E-05 ETOT 4 -93.851446611213 1.134E-08 8.450E-07 6.400E-07 ETOT 5 -93.851446612473 -1.260E-09 7.069E-07 1.614E-08 ETOT 6 -93.851446612705 -2.320E-10 6.434E-07 5.760E-09 At SCF step 6 nres2 = 5.76E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.72172818E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.57205113E-06 sigma(3 1)= 4.24727488E-08 sigma(3 3)= -1.91892730E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22285521 2 2.00000 4.70306321 3 2.00000 4.70446248 4 2.00000 4.74940434 5 2.00000 4.74895785 6 2.00000 4.73138616 7 2.00000 4.72939302 8 2.00000 4.73717187 9 2.00000 4.73865747 10 2.00000 4.73138616 11 2.00000 4.72939302 12 2.00000 4.74940434 13 2.00000 4.74895785 14 2.00000 4.70306321 15 2.00000 4.70446248 16 2.00000 2.07393651 17 2.00000 2.07315046 18 2.00000 2.07393651 19 2.00000 2.07315046 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30586177342492E+00 2.91115739359928E-18 6.81734854373592E+00 9.50870522865664E-03 -6.96522679326581E+00 -5.69112341296265E-02 9.41888400222726E-03 -6.96518785307942E+00 5.50576041319219E+00 1.51900040347272E-02 -4.70507463006338E+00 1.36254190721495E+00 1.51404187165939E-02 -4.70501290919044E+00 4.08638329737361E+00 2.44749868396755E-03 -2.35779774721789E+00 4.09689057989745E-03 2.86115031089261E-03 -2.35774936729141E+00 5.44496693357225E+00 2.23478923751348E-02 -3.10275984935702E-16 1.36349624871897E+00 2.30815401706552E-02 -1.54236137812482E-16 4.08581297614989E+00 2.44749868396755E-03 2.35779774721789E+00 4.09689057989745E-03 2.86115031089261E-03 2.35774936729141E+00 5.44496693357225E+00 1.51900040347272E-02 4.70507463006338E+00 1.36254190721495E+00 1.51404187165939E-02 4.70501290919044E+00 4.08638329737361E+00 9.50870522865664E-03 6.96522679326581E+00 -5.69112341296265E-02 9.41888400222726E-03 6.96518785307942E+00 5.50576041319219E+00 2.53332896614079E-03 -8.78239038237811E+00 9.05812071413921E-01 2.41414672404149E-03 -8.78236930477929E+00 4.54303570811257E+00 2.53332896614079E-03 8.78239038237811E+00 9.05812071413921E-01 2.41414672404149E-03 8.78236930477929E+00 4.54303570811257E+00 Reduced coordinates (xred) 1.43733120583692E-01 -1.09087117432712E-17 8.34376562763774E-01 4.13421966463351E-04 -1.83295441928048E-01 -6.96537658461865E-03 4.09516695749015E-04 -1.83294417186300E-01 6.73851046266545E-01 6.60434958031628E-04 -1.23817753422721E-01 1.66761758749773E-01 6.58279074634517E-04 -1.23816129189222E-01 5.00133215710493E-01 1.06412986259465E-04 -6.20473091373128E-02 5.01419203982911E-04 1.24397839604018E-04 -6.20460359813529E-02 6.66410520930585E-01 9.71647494571074E-04 -1.03622644938910E-17 1.66878560784864E-01 1.00354522481109E-03 -1.06426322886925E-17 5.00063413989301E-01 1.06412986259452E-04 6.20473091373128E-02 5.01419203982911E-04 1.24397839604006E-04 6.20460359813529E-02 6.66410520930585E-01 6.60434958031603E-04 1.23817753422721E-01 1.66761758749773E-01 6.58279074634492E-04 1.23816129189222E-01 5.00133215710493E-01 4.13421966463314E-04 1.83295441928048E-01 -6.96537658461865E-03 4.09516695748978E-04 1.83294417186300E-01 6.73851046266545E-01 1.10144737658316E-04 -2.31115536378371E-01 1.10862508760937E-01 1.04962901045293E-04 -2.31114981704718E-01 5.56022989631509E-01 1.10144737658269E-04 2.31115536378371E-01 1.10862508760937E-01 1.04962901045247E-04 2.31114981704718E-01 5.56022989631509E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.74692E-04 3.85294E-04 (free atoms) -2.34508377875588E-04 2.00770545365317E-20 -9.27128297572796E-05 -2.16910281130165E-05 -2.51723975024502E-04 9.79496934680951E-05 -2.51774562713553E-05 -2.55571397951157E-04 -8.93532983729502E-05 -4.06394056088827E-07 3.47781545124554E-04 -6.30785503536449E-04 1.21750451827884E-05 3.39386502037603E-04 6.49076513082264E-04 3.44734602795669E-05 2.88649585633779E-04 -6.78944726041791E-04 3.81540911234098E-05 2.82353146062850E-04 7.01838603771381E-04 5.08716330110368E-05 2.60256869288457E-21 -5.71382453216219E-04 5.10306196269308E-05 2.59283357037147E-21 5.63864966802390E-04 3.44734602795669E-05 -2.88649585633779E-04 -6.78944726041791E-04 3.81540911234098E-05 -2.82353146062850E-04 7.01838603771381E-04 -4.06394056088827E-07 -3.47781545124554E-04 -6.30785503536449E-04 1.21750451827884E-05 -3.39386502037603E-04 6.49076513082264E-04 -2.16910281130165E-05 2.51723975024502E-04 9.79496934680951E-05 -2.51774562713553E-05 2.55571397951157E-04 -8.93532983729502E-05 1.55987071846819E-05 8.68661296317547E-04 -1.26579632004742E-04 1.31766372888240E-05 8.74692114678404E-04 1.26913507719747E-04 1.55987071846819E-05 -8.68661296317547E-04 -1.26579632004742E-04 1.31766372888240E-05 -8.74692114678404E-04 1.26913507719747E-04 Reduced forces (fred) 5.39369269113853E-03 -2.17267197144907E-19 7.57518491216743E-04 4.98893646599379E-04 9.56551105093109E-03 -8.00306755875585E-04 5.79081494241171E-04 9.71171312214395E-03 7.30069138714883E-04 9.34706329004302E-06 -1.32156987147330E-02 5.15388953364145E-03 -2.80026039204133E-04 -1.28966870774289E-02 -5.30333786770967E-03 -7.92889586430038E-04 -1.09686842540836E-02 5.54737878066287E-03 -8.77544095838426E-04 -1.07294195503883E-02 -5.73443526207134E-03 -1.17004755925385E-03 -2.17267197144907E-19 4.66853158296666E-03 -1.17370425141941E-03 -2.17267197144907E-19 -4.60710928595713E-03 -7.92889586430038E-04 1.09686842540836E-02 5.54737878066287E-03 -8.77544095838426E-04 1.07294195503883E-02 -5.73443526207134E-03 9.34706329004302E-06 1.32156987147330E-02 5.15388953364145E-03 -2.80026039204133E-04 1.28966870774289E-02 -5.30333786770967E-03 4.98893646599379E-04 -9.56551105093109E-03 -8.00306755875585E-04 5.79081494241171E-04 -9.71171312214395E-03 7.30069138714883E-04 -3.58770265247683E-04 -3.30091292600668E-02 1.03423023659219E-03 -3.03062657642952E-04 -3.32383003577794E-02 -1.03695819806793E-03 -3.58770265247683E-04 3.30091292600668E-02 1.03423023659219E-03 -3.03062657642952E-04 3.32383003577794E-02 -1.03695819806793E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17058969292504E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00304325729350E-16 5.00304325729350E-16 8.17058969292504E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14109539161649E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17058969292504E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.72172818017235E-07 0.00000000000000E+00 4.24727487818288E-08 0.00000000000000E+00 4.57205113463598E-06 0.00000000000000E+00 4.24727487818288E-08 0.00000000000000E+00 -1.91892729978116E-07 Total energy (etotal) [Ha]= -9.38514466127045E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.36317E-05 Relative =-1.45247E-07 --- Iteration: ( 6/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851460080298 -9.385E+01 5.790E-07 8.906E-04 ETOT 2 -93.851460110078 -2.978E-08 3.946E-07 3.358E-05 ETOT 3 -93.851460066964 4.311E-08 2.116E-07 3.031E-05 ETOT 4 -93.851460023035 4.393E-08 3.016E-07 4.255E-07 ETOT 5 -93.851460023472 -4.372E-10 1.539E-07 2.521E-08 ETOT 6 -93.851460020055 3.417E-09 2.387E-07 8.064E-09 At SCF step 6 nres2 = 8.06E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.97419120E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.38256086E-06 sigma(3 1)= 3.47053548E-08 sigma(3 3)= -8.93897819E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22356435 2 2.00000 4.70498360 3 2.00000 4.70428119 4 2.00000 4.74908628 5 2.00000 4.75015177 6 2.00000 4.73246646 7 2.00000 4.73369040 8 2.00000 4.73992974 9 2.00000 4.74254909 10 2.00000 4.73246646 11 2.00000 4.73369040 12 2.00000 4.74908628 13 2.00000 4.75015177 14 2.00000 4.70498360 15 2.00000 4.70428119 16 2.00000 2.07098853 17 2.00000 2.06994829 18 2.00000 2.07098853 19 2.00000 2.06994829 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30313025017335E+00 3.06546873224481E-18 6.81585376393239E+00 9.31609586277454E-03 -6.96121001322677E+00 -5.69011696560298E-02 9.22048713142119E-03 -6.96115350541158E+00 5.50526380155994E+00 1.50222993945124E-02 -4.70184471245010E+00 1.36271015561521E+00 1.50072023604553E-02 -4.70175523638323E+00 4.08579051085244E+00 2.98949136011932E-03 -2.35614860230198E+00 4.01205474644760E-03 3.65627398133762E-03 -2.35611486152584E+00 5.44475307650331E+00 2.25354836955279E-02 -3.10269454709970E-16 1.36366247964136E+00 2.36816817442394E-02 -1.54270327002242E-16 4.08538368875277E+00 2.98949136011932E-03 2.35614860230198E+00 4.01205474644760E-03 3.65627398133762E-03 2.35611486152584E+00 5.44475307650331E+00 1.50222993945124E-02 4.70184471245010E+00 1.36271015561521E+00 1.50072023604553E-02 4.70175523638323E+00 4.08579051085244E+00 9.31609586277454E-03 6.96121001322677E+00 -5.69011696560298E-02 9.22048713142121E-03 6.96115350541158E+00 5.50526380155994E+00 2.70093889696939E-03 -8.77760189747555E+00 9.06722177502205E-01 2.57324285845200E-03 -8.77755641938675E+00 4.54162371683825E+00 2.70093889696939E-03 8.77760189747555E+00 9.06722177502205E-01 2.57324285845200E-03 8.77755641938675E+00 4.54162371683825E+00 Reduced coordinates (xred) 1.43614358703189E-01 -1.09022422642255E-17 8.34270999959438E-01 4.05047646207607E-04 -1.83189737190178E-01 -6.96479081740295E-03 4.00890744844403E-04 -1.83188250142410E-01 6.73852769710548E-01 6.53143451935330E-04 -1.23732755590792E-01 1.66797822188613E-01 6.52487059150231E-04 -1.23730400957453E-01 5.00107052347765E-01 1.29977885222585E-04 -6.20039105868941E-02 4.91081681200819E-04 1.58968433971193E-04 -6.20030226717326E-02 6.66446163751893E-01 9.79803638935994E-04 -1.03623605065915E-17 1.66914388116389E-01 1.02963833670605E-03 -1.06428402602168E-17 5.00057256696090E-01 1.29977885222573E-04 6.20039105868941E-02 4.91081681200819E-04 1.58968433971180E-04 6.20030226717326E-02 6.66446163751893E-01 6.53143451935305E-04 1.23732755590792E-01 1.66797822188613E-01 6.52487059150206E-04 1.23730400957453E-01 5.00107052347765E-01 4.05047646207570E-04 1.83189737190178E-01 -6.96479081740295E-03 4.00890744844367E-04 1.83188250142410E-01 6.73852769710548E-01 1.17432125955212E-04 -2.30989523617778E-01 1.10984191256141E-01 1.11880124280533E-04 -2.30988326825967E-01 5.55901738933455E-01 1.17432125955165E-04 2.30989523617778E-01 1.10984191256141E-01 1.11880124280486E-04 2.30988326825967E-01 5.55901738933455E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.84132E-04 3.82107E-04 (free atoms) -7.61880777970742E-05 4.67557349500454E-21 -7.61296173569986E-05 -1.62161637396522E-05 -4.69530302407533E-04 1.63653955232238E-04 -2.07499917333122E-05 -4.79458565160464E-04 -1.44510557270213E-04 2.68678808635543E-05 1.17075013147153E-04 -7.58256501234954E-04 4.50634294642791E-05 1.02077245697277E-04 7.84131891783353E-04 -2.29854312812262E-05 2.40611954209910E-04 -6.35885147229106E-04 -5.11506152838124E-05 2.35840522962691E-04 6.45173661336583E-04 9.75745329952729E-05 -5.96431776091222E-21 -6.04052938765426E-04 3.93856406268843E-05 -2.40127572166837E-21 5.70983053558706E-04 -2.29854312812262E-05 -2.40611954209910E-04 -6.35885147229106E-04 -5.11506152838124E-05 -2.35840522962691E-04 6.45173661336583E-04 2.68678808635543E-05 -1.17075013147153E-04 -7.58256501234954E-04 4.50634294642791E-05 -1.02077245697277E-04 7.84131891783353E-04 -1.62161637396522E-05 4.69530302407533E-04 1.63653955232238E-04 -2.07499917333122E-05 4.79458565160464E-04 -1.44510557270213E-04 6.46446366474220E-06 7.36433582950907E-04 -1.68757599269684E-04 2.32038013288584E-06 7.43165226515690E-04 1.69050047933642E-04 6.46446366474220E-06 -7.36433582950907E-04 -1.68757599269683E-04 2.32038013288584E-06 -7.43165226515690E-04 1.69050047933642E-04 Reduced forces (fred) 1.75232578933271E-03 -3.95170156157293E-22 6.21966170506537E-04 3.72971766012001E-04 1.78421514914862E-02 -1.33702529130979E-03 4.77249809866180E-04 1.82194254760977E-02 1.18062694945172E-03 -6.17961259861748E-04 -4.44885049959180E-03 6.19482809329311E-03 -1.03645887767842E-03 -3.87893533649654E-03 -6.40622568241116E-03 5.28664919468203E-04 -9.14325425997656E-03 5.19507471119207E-03 1.17646415152768E-03 -8.96193987258226E-03 -5.27096030932969E-03 -2.24421425889128E-03 -3.95170156157269E-22 4.93501092150982E-03 -9.05869734418339E-04 -3.95170156157278E-22 -4.66483552098650E-03 5.28664919468203E-04 9.14325425997656E-03 5.19507471119208E-03 1.17646415152768E-03 8.96193987258226E-03 -5.27096030932969E-03 -6.17961259861748E-04 4.44885049959180E-03 6.19482809329311E-03 -1.03645887767842E-03 3.87893533649654E-03 -6.40622568241116E-03 3.72971766012001E-04 -1.78421514914862E-02 -1.33702529130979E-03 4.77249809866180E-04 -1.82194254760977E-02 1.18062694945172E-03 -1.48682664289071E-04 -2.79844761521344E-02 1.37872120477685E-03 -5.33687430563744E-05 -2.82402786075962E-02 -1.38111046117806E-03 -1.48682664289071E-04 2.79844761521344E-02 1.37872120477685E-03 -5.33687430563744E-05 2.82402786075962E-02 -1.38111046117806E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16983182235002E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00257919540657E-16 5.00257919540657E-16 8.16983182235002E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14043301273392E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16983182235002E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.97419119513806E-07 0.00000000000000E+00 3.47053547566024E-08 0.00000000000000E+00 2.38256085644980E-06 0.00000000000000E+00 3.47053547566024E-08 0.00000000000000E+00 -8.93897819072092E-07 Total energy (etotal) [Ha]= -9.38514600200553E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.34074E-05 Relative =-1.42857E-07 --- Iteration: ( 7/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851468503258 -9.385E+01 2.359E-07 2.951E-04 ETOT 2 -93.851469332774 -8.295E-07 1.579E-07 3.441E-05 ETOT 3 -93.851469831128 -4.984E-07 4.052E-08 2.367E-05 ETOT 4 -93.851470132944 -3.018E-07 1.127E-07 2.601E-07 ETOT 5 -93.851470395852 -2.629E-07 2.864E-08 1.963E-08 ETOT 6 -93.851470750988 -3.551E-07 8.187E-08 5.862E-09 At SCF step 6 nres2 = 5.86E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36975612E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.25470564E-07 sigma(3 1)= 2.87752069E-08 sigma(3 3)= -1.28820487E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22423411 2 2.00000 4.70524401 3 2.00000 4.70581295 4 2.00000 4.75010102 5 2.00000 4.74932135 6 2.00000 4.73648178 7 2.00000 4.73927919 8 2.00000 4.74159342 9 2.00000 4.74340231 10 2.00000 4.73648178 11 2.00000 4.73927919 12 2.00000 4.75010102 13 2.00000 4.74932135 14 2.00000 4.70524401 15 2.00000 4.70581295 16 2.00000 2.06971821 17 2.00000 2.06890243 18 2.00000 2.06971821 19 2.00000 2.06890243 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30099637300674E+00 3.19106255116162E-18 6.81485791673533E+00 9.15203070940547E-03 -6.95845032425662E+00 -5.68650009338269E-02 9.04731003155478E-03 -6.95839271932787E+00 5.50506849285896E+00 1.49324635298018E-02 -4.69935182954579E+00 1.36223650101114E+00 1.49647554225082E-02 -4.69925662768397E+00 4.08615747912525E+00 3.35811910847161E-03 -2.35467026592969E+00 3.45749187574231E-03 4.17904902438407E-03 -2.35465135241546E+00 5.44527021131827E+00 2.28093596833400E-02 -3.10279061140112E-16 1.36340775103062E+00 2.41911024652319E-02 -1.54300473756815E-16 4.08558676482530E+00 3.35811910847160E-03 2.35467026592969E+00 3.45749187574231E-03 4.17904902438407E-03 2.35465135241546E+00 5.44527021131827E+00 1.49324635298018E-02 4.69935182954579E+00 1.36223650101114E+00 1.49647554225082E-02 4.69925662768397E+00 4.08615747912525E+00 9.15203070940547E-03 6.95845032425662E+00 -5.68650009338269E-02 9.04731003155483E-03 6.95839271932787E+00 5.50506849285896E+00 2.83354778734454E-03 -8.77330206125169E+00 9.07360348759583E-01 2.69404646147489E-03 -8.77323112646909E+00 4.54078873113819E+00 2.83354778734454E-03 8.77330206125169E+00 9.07360348759583E-01 2.69404646147489E-03 8.77323112646909E+00 4.54078873113819E+00 Reduced coordinates (xred) 1.43521581435076E-01 -1.08973324780930E-17 8.34179688830085E-01 3.97914378669822E-04 -1.83117113796227E-01 -6.96061889534249E-03 3.93361305719777E-04 -1.83115597877049E-01 6.73853567964232E-01 6.49237544774002E-04 -1.23667153409100E-01 1.66745959257038E-01 6.50641540109055E-04 -1.23664648096947E-01 5.00170306717168E-01 1.46005178629207E-04 -6.19650069981498E-02 4.23217847279924E-04 1.81697783668864E-04 -6.19645092740911E-02 6.66533897840856E-01 9.91711290579996E-04 -1.03622028434666E-17 1.66889327319694E-01 1.05178706370572E-03 -1.06439608280505E-17 5.00100447846600E-01 1.46005178629194E-04 6.19650069981498E-02 4.23217847279924E-04 1.81697783668852E-04 6.19645092740911E-02 6.66533897840856E-01 6.49237544773977E-04 1.23667153409100E-01 1.66745959257038E-01 6.50641540109030E-04 1.23664648096947E-01 5.00170306717168E-01 3.97914378669785E-04 1.83117113796227E-01 -6.96061889534249E-03 3.93361305719742E-04 1.83115597877049E-01 6.73853567964232E-01 1.23197729884566E-04 -2.30876370032939E-01 1.11066376237470E-01 1.17132454846746E-04 -2.30874503328134E-01 5.55819912471277E-01 1.23197729884520E-04 2.30876370032939E-01 1.11066376237470E-01 1.17132454846699E-04 2.30874503328134E-01 5.55819912471277E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.42578E-04 2.00632E-04 (free atoms) 5.59482328446855E-05 -6.27273873014369E-21 -6.30357006354570E-05 -9.30767682962905E-06 -3.04758420137977E-04 9.38501210289279E-05 -1.18709922632606E-05 -3.15527697152517E-04 -6.67775394892592E-05 4.45536796691949E-05 -7.25785386047165E-05 -4.15951005563843E-04 6.10262295791524E-05 -8.60400927887110E-05 4.42577656215589E-04 -6.69987210513687E-05 9.41201736763541E-05 -2.77699943417073E-04 -1.15165167124762E-04 9.30945188992708E-05 2.72865517148033E-04 1.26557942403920E-04 -1.05963364701657E-20 -2.83941847012508E-04 3.29794739476622E-05 -4.86630787696234E-21 2.45931169061515E-04 -6.69987210513687E-05 -9.41201736763541E-05 -2.77699943417073E-04 -1.15165167124762E-04 -9.30945188992707E-05 2.72865517148033E-04 4.45536796691949E-05 7.25785386047165E-05 -4.15951005563843E-04 6.10262295791524E-05 8.60400927887110E-05 4.42577656215589E-04 -9.30767682962905E-06 3.04758420137977E-04 9.38501210289279E-05 -1.18709922632606E-05 3.15527697152517E-04 -6.67775394892593E-05 -2.38187717244059E-06 3.69520029427056E-04 -6.07140575682258E-05 -7.59829940501990E-06 3.74598960914239E-04 6.23724409390752E-05 -2.38187717244059E-06 -3.69520029427056E-04 -6.07140575682257E-05 -7.59829940501990E-06 -3.74598960914239E-04 6.23724409390752E-05 Reduced forces (fred) -1.28680935542777E-03 1.08182105630190E-19 5.14972192759783E-04 2.14076567081468E-04 1.15808199652431E-02 -7.66711595648589E-04 2.73032822054994E-04 1.19900524917956E-02 5.45541266158999E-04 -1.02473463239148E-03 2.75798446697923E-03 3.39812517758169E-03 -1.40360328032051E-03 3.26952352597102E-03 -3.61565246027625E-03 1.54097058418148E-03 -3.57656659970146E-03 2.26867865906320E-03 2.64879884386953E-03 -3.53759171817229E-03 -2.22918365747829E-03 -2.91083267529015E-03 1.08182105630190E-19 2.31967209213576E-03 -7.58527900796230E-04 1.08182105630190E-19 -2.00914263064996E-03 1.54097058418148E-03 3.57656659970146E-03 2.26867865906320E-03 2.64879884386953E-03 3.53759171817229E-03 -2.22918365747829E-03 -1.02473463239148E-03 -2.75798446697923E-03 3.39812517758169E-03 -1.40360328032051E-03 -3.26952352597102E-03 -3.61565246027625E-03 2.14076567081468E-04 -1.15808199652431E-02 -7.66711595648589E-04 2.73032822054994E-04 -1.19900524917956E-02 5.45541266158999E-04 5.47831749661337E-05 -1.40417611182281E-02 4.96005454719512E-04 1.74760886315458E-04 -1.42347605147411E-02 -5.09553671243060E-04 5.47831749661337E-05 1.40417611182281E-02 4.96005454719512E-04 1.74760886315458E-04 1.42347605147411E-02 -5.09553671243060E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16953230579491E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00239579441131E-16 5.00239579441131E-16 8.16953230579491E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14017123526475E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16953230579491E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.36975612128587E-07 0.00000000000000E+00 2.87752068654406E-08 0.00000000000000E+00 5.25470563630685E-07 0.00000000000000E+00 2.87752068654406E-08 0.00000000000000E+00 -1.28820487239169E-06 Total energy (etotal) [Ha]= -9.38514707509878E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.07309E-05 Relative =-1.14340E-07 --- Iteration: ( 8/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851469301257 -9.385E+01 7.672E-08 2.392E-04 ETOT 2 -93.851417971046 5.133E-05 1.010E-05 1.118E-05 ETOT 3 -93.851381271950 3.670E-05 8.476E-06 9.610E-06 ETOT 4 -93.851363557745 1.771E-05 8.004E-07 2.443E-07 ETOT 5 -93.851346032325 1.753E-05 1.162E-07 2.260E-08 ETOT 6 -93.851325962734 2.007E-05 1.561E-07 3.750E-08 ETOT 7 -93.851318319845 7.643E-06 6.922E-08 3.590E-09 At SCF step 7 nres2 = 3.59E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32107652E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.46637849E-08 sigma(3 1)= 2.75715197E-08 sigma(3 3)= -1.18061698E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22431393 2 2.00000 4.70534870 3 2.00000 4.70613918 4 2.00000 4.74987389 5 2.00000 4.74933390 6 2.00000 4.73731975 7 2.00000 4.73979549 8 2.00000 4.74322265 9 2.00000 4.74345487 10 2.00000 4.73731975 11 2.00000 4.73979549 12 2.00000 4.74987389 13 2.00000 4.74933390 14 2.00000 4.70534870 15 2.00000 4.70613918 16 2.00000 2.07023303 17 2.00000 2.06954073 18 2.00000 2.07023303 19 2.00000 2.06954073 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30059076000251E+00 3.21609145703857E-18 6.81487868666154E+00 9.10378416995081E-03 -6.95809141875169E+00 -5.68557714824330E-02 8.99430514693679E-03 -6.95804664858553E+00 5.50531928014935E+00 1.49691512643579E-02 -4.69890270069672E+00 1.36179467945227E+00 1.50320823242583E-02 -4.69882145100762E+00 4.08686928168694E+00 3.35370290065976E-03 -2.35424477225774E+00 3.05852784784377E-03 4.14831912432417E-03 -2.35423008625594E+00 5.44591388553069E+00 2.30341372296304E-02 -3.10305849419472E-16 1.36318095936236E+00 2.43504190491759E-02 -1.54316659741393E-16 4.08601761763023E+00 3.35370290065976E-03 2.35424477225774E+00 3.05852784784377E-03 4.14831912432417E-03 2.35423008625594E+00 5.44591388553069E+00 1.49691512643579E-02 4.69890270069672E+00 1.36179467945227E+00 1.50320823242583E-02 4.69882145100762E+00 4.08686928168694E+00 9.10378416995081E-03 6.95809141875169E+00 -5.68557714824330E-02 8.99430514693685E-03 6.95804664858553E+00 5.50531928014935E+00 2.85978709599682E-03 -8.77195448705119E+00 9.07526258588115E-01 2.71094948545700E-03 -8.77187198207934E+00 4.54084142375408E+00 2.85978709599683E-03 8.77195448705119E+00 9.07526258588115E-01 2.71094948545700E-03 8.77187198207934E+00 4.54084142375408E+00 Reduced coordinates (xred) 1.43503946087066E-01 -1.08967072908642E-17 8.34149202468929E-01 3.95816703041358E-04 -1.83107668914518E-01 -6.95921359989170E-03 3.91056745518995E-04 -1.83106490752251E-01 6.73857583974549E-01 6.50832663667745E-04 -1.23655334228861E-01 1.66685277613945E-01 6.53568796706886E-04 -1.23653196079148E-01 5.00237628380138E-01 1.45813169593909E-04 -6.19538097962563E-02 3.74367421976473E-04 1.80361701057565E-04 -6.19534233225247E-02 6.66586293490612E-01 1.00148422737523E-03 -1.03625423512252E-17 1.66854959912717E-01 1.05871387170329E-03 -1.06450810414716E-17 5.00133383693426E-01 1.45813169593896E-04 6.19538097962563E-02 3.74367421976473E-04 1.80361701057552E-04 6.19534233225247E-02 6.66586293490612E-01 6.50832663667720E-04 1.23655334228861E-01 1.66685277613945E-01 6.53568796706861E-04 1.23653196079148E-01 5.00237628380138E-01 3.95816703041321E-04 1.83107668914518E-01 -6.95921359989170E-03 3.91056745518960E-04 1.83106490752251E-01 6.73857583974549E-01 1.24338569391187E-04 -2.30840907553979E-01 1.11082286219203E-01 1.17867368932924E-04 -2.30838736370509E-01 5.55804354900097E-01 1.24338569391141E-04 2.30840907553979E-01 1.11082286219203E-01 1.17867368932877E-04 2.30838736370509E-01 5.55804354900097E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.19841E-04 6.35578E-05 (free atoms) 1.18600438566925E-04 -1.08441485989486E-20 -5.30319693412356E-05 -4.17473889091216E-06 -7.65487242742568E-05 6.37767034346022E-06 -3.99201214745835E-06 -8.30422227597278E-05 1.97597591636990E-05 4.07079804891723E-05 -1.02389486032496E-04 -6.35051697101036E-05 5.05773791669022E-05 -1.09632340541704E-04 8.32182685551773E-05 -7.26122183951455E-05 -1.57493351178391E-05 -2.31527961185808E-05 -1.19841340759502E-04 -1.46909601607293E-05 1.36731389361303E-05 1.11003562492923E-04 -1.03789741005713E-20 -2.33714528860472E-05 2.29951188979000E-05 -4.99001116324208E-21 -3.54250864884764E-06 -7.26122183951455E-05 1.57493351178391E-05 -2.31527961185808E-05 -1.19841340759502E-04 1.46909601607293E-05 1.36731389361303E-05 4.07079804891723E-05 1.02389486032496E-04 -6.35051697101036E-05 5.05773791669022E-05 1.09632340541704E-04 8.32182685551773E-05 -4.17473889091216E-06 7.65487242742568E-05 6.37767034346021E-06 -3.99201214745835E-06 8.30422227597278E-05 1.97597591636990E-05 -6.04108111840373E-06 1.08885278443383E-04 4.44174582166254E-05 -1.09235283235263E-05 1.12321949059154E-04 -4.08153639483426E-05 -6.04108111840373E-06 -1.08885278443383E-04 4.44174582166254E-05 -1.09235283235263E-05 -1.12321949059154E-04 -4.08153639483426E-05 Reduced forces (fred) -2.72781008703927E-03 1.36114716569980E-19 4.33263541469054E-04 9.60189944909798E-05 2.90885152242176E-03 -5.21046469451241E-05 9.18162793915420E-05 3.15560446486966E-03 -1.61434382697589E-04 -9.36283551250962E-04 3.89080046923486E-03 5.18828078081546E-04 -1.16327972083875E-03 4.16602894058475E-03 -6.79881252705123E-04 1.67008102308835E-03 5.98474734477886E-04 1.89155005289373E-04 2.75635083746855E-03 5.58256486107712E-04 -1.11707573225268E-04 -2.55308193733723E-03 1.36114716569980E-19 1.90941399545809E-04 -5.28887734651700E-04 1.36114716569980E-19 2.89417847753025E-05 1.67008102308835E-03 -5.98474734477886E-04 1.89155005289373E-04 2.75635083746855E-03 -5.58256486107712E-04 -1.11707573225268E-04 -9.36283551250962E-04 -3.89080046923486E-03 5.18828078081546E-04 -1.16327972083875E-03 -4.16602894058475E-03 -6.79881252705123E-04 9.60189944909798E-05 -2.90885152242176E-03 -5.21046469451241E-05 9.18162793915420E-05 -3.15560446486966E-03 -1.61434382697589E-04 1.38944865723286E-04 -4.13764058084855E-03 -3.62884227929757E-04 2.51241151441104E-04 -4.26823406424784E-03 3.33455637236858E-04 1.38944865723286E-04 4.13764058084855E-03 -3.62884227929757E-04 2.51241151441104E-04 4.26823406424784E-03 3.33455637236858E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16985578418196E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00259386779696E-16 5.00259386779696E-16 8.16985578418196E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14045395537503E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16985578418196E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.32107652132799E-07 0.00000000000000E+00 2.75715197246967E-08 0.00000000000000E+00 4.46637848808767E-08 0.00000000000000E+00 2.75715197246967E-08 0.00000000000000E+00 -1.18061698435908E-06 Total energy (etotal) [Ha]= -9.38513183198445E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 1.52431E-04 Relative = 1.62418E-06 --- Iteration: ( 9/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851924896184 -9.385E+01 7.090E-05 3.437E-04 ETOT 2 -93.840587164574 1.134E-02 2.051E-01 2.257E-03 ETOT 3 -93.858264442396 -1.768E-02 2.057E-03 2.171E-04 ETOT 4 -93.860318054533 -2.054E-03 9.797E-05 7.417E-05 ETOT 5 -93.861212613145 -8.946E-04 4.022E-04 3.816E-05 ETOT 6 -93.861710481209 -4.979E-04 3.707E-05 3.366E-05 ETOT 7 -93.862441615026 -7.311E-04 1.671E-04 4.331E-05 ETOT 8 -93.862667255076 -2.256E-04 7.920E-05 2.808E-05 ETOT 9 -93.863291983701 -6.247E-04 1.171E-04 5.554E-05 ETOT 10 -93.863407230641 -1.152E-04 2.381E-04 1.845E-05 ETOT 11 -93.865033475169 -1.626E-03 3.578E-04 2.441E-05 ETOT 12 -93.865166779455 -1.333E-04 1.952E-04 2.498E-05 ETOT 13 -93.865577721781 -4.109E-04 7.872E-05 3.428E-05 ETOT 14 -93.864997616567 5.801E-04 1.681E-02 3.611E-03 ETOT 15 -93.866072204731 -1.075E-03 6.240E-04 2.124E-04 ETOT 16 -94.298643519069 -4.326E-01 6.007E+00 8.618E-02 ETOT 17 -93.846377839982 4.523E-01 7.208E-02 3.222E-03 ETOT 18 -93.865310672086 -1.893E-02 1.933E-04 4.962E-05 ETOT 19 -93.866100210068 -7.895E-04 2.466E-05 9.755E-06 ETOT 20 -93.866587588242 -4.874E-04 1.101E-03 2.153E-04 ETOT 21 -93.866668534908 -8.095E-05 1.814E-04 3.472E-05 ETOT 22 -93.906855098203 -4.019E-02 2.059E-01 1.242E-01 ETOT 23 -93.860150844760 4.670E-02 6.409E-03 1.618E-03 ETOT 24 -93.866671576399 -6.521E-03 5.635E-04 2.419E-05 ETOT 25 -93.867051340272 -3.798E-04 6.413E-05 8.659E-06 ETOT 26 -93.867133271676 -8.193E-05 5.253E-05 2.129E-05 ETOT 27 -93.867300154664 -1.669E-04 6.725E-05 7.445E-06 ETOT 28 -93.867488022571 -1.879E-04 5.584E-05 2.180E-05 ETOT 29 -93.867720872097 -2.328E-04 3.097E-04 9.982E-06 ETOT 30 -93.867745516867 -2.464E-05 7.047E-02 1.178E-05 ETOT 31 -93.867967903108 -2.224E-04 4.838E-04 7.536E-06 ETOT 32 -93.867977773393 -9.870E-06 5.569E-04 1.739E-05 ETOT 33 -93.868196569164 -2.188E-04 3.252E-02 1.130E-05 ETOT 34 -93.868095931244 1.006E-04 6.902E-04 1.534E-05 ETOT 35 -93.868265298824 -1.694E-04 8.001E-05 9.531E-06 ETOT 36 -93.868240258256 2.504E-05 1.083E-04 1.200E-05 ETOT 37 -93.868478097548 -2.378E-04 1.885E-04 2.112E-05 ETOT 38 -93.868410620030 6.748E-05 2.580E-04 8.144E-05 ETOT 39 -93.868577507916 -1.669E-04 8.603E-05 2.078E-05 ETOT 40 -93.868494463309 8.304E-05 1.055E-04 2.432E-05 ETOT 41 -93.868643247524 -1.488E-04 4.067E-05 2.789E-05 ETOT 42 -93.868643407906 -1.604E-07 4.239E-02 1.099E-05 ETOT 43 -93.982545033664 -1.139E-01 1.506E+00 1.765E-01 ETOT 44 -93.863343241751 1.192E-01 1.776E-02 3.446E-03 ETOT 45 -93.925386070452 -6.204E-02 5.377E-02 1.223E-02 ETOT 46 -93.856236787236 6.915E-02 1.949E-02 1.108E-03 ETOT 47 -93.868888319984 -1.265E-02 2.557E-04 3.335E-05 ETOT 48 -93.868923155936 -3.484E-05 9.224E-05 2.330E-05 ETOT 49 -93.869137375899 -2.142E-04 5.424E-05 1.450E-05 ETOT 50 -93.869100437309 3.694E-05 1.648E-05 1.617E-05 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.12420895E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.89318021E-07 sigma(3 1)= 3.53721837E-08 sigma(3 3)= -9.22198341E-07 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; density residual= 1.617E-05 exceeds tolvrs= 1.000E-08 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22428169 2 2.00000 4.70588699 3 2.00000 4.70612383 4 2.00000 4.74976832 5 2.00000 4.74870162 6 2.00000 4.73742213 7 2.00000 4.74058536 8 2.00000 4.74326491 9 2.00000 4.74320688 10 2.00000 4.73742213 11 2.00000 4.74058536 12 2.00000 4.74976832 13 2.00000 4.74870162 14 2.00000 4.70588699 15 2.00000 4.70612383 16 2.00000 2.07036779 17 2.00000 2.06972588 18 2.00000 2.07036779 19 2.00000 2.06972588 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30093595210286E+00 3.21086502740737E-18 6.81527196581017E+00 9.10810622261924E-03 -6.95854020566795E+00 -5.68779849658389E-02 8.99846940912013E-03 -6.95850799662530E+00 5.50572134765906E+00 1.50453803246820E-02 -4.69926172500126E+00 1.36165246017846E+00 1.51236846852641E-02 -4.69919539287012E+00 4.08737890174360E+00 3.20585212069079E-03 -2.35434169149591E+00 2.91311874132728E-03 3.90907310016404E-03 -2.35432545065395E+00 5.44637196449843E+00 2.32020209576382E-02 -3.10321012954258E-16 1.36313136299157E+00 2.43507271564889E-02 -1.54311177783199E-16 4.08634482289717E+00 3.20585212069079E-03 2.35434169149591E+00 2.91311874132728E-03 3.90907310016404E-03 2.35432545065395E+00 5.44637196449843E+00 1.50453803246820E-02 4.69926172500126E+00 1.36165246017846E+00 1.51236846852641E-02 4.69919539287012E+00 4.08737890174360E+00 9.10810622261924E-03 6.95854020566795E+00 -5.68779849658389E-02 8.99846940912020E-03 6.95850799662530E+00 5.50572134765906E+00 2.84047105768676E-03 -8.77201606662520E+00 9.07561356232278E-01 2.68435262387956E-03 -8.77192922897212E+00 4.54115059944303E+00 2.84047105768676E-03 8.77201606662520E+00 9.07561356232278E-01 2.68435262387956E-03 8.77192922897212E+00 4.54115059944303E+00 Reduced coordinates (xred) 1.43518954439255E-01 -1.08974785496052E-17 8.34145378400145E-01 3.96004618374768E-04 -1.83119479096525E-01 -6.96149889982086E-03 3.91237800396531E-04 -1.83118631490139E-01 6.73864820061201E-01 6.54146970638359E-04 -1.23664782236875E-01 1.66657488115374E-01 6.57551508054961E-04 -1.23663036654477E-01 5.00268842940354E-01 1.39384874812650E-04 -6.19563603025238E-02 3.56546964963288E-04 1.69959700007124E-04 -6.19559329119460E-02 6.66600837945346E-01 1.00878351989731E-03 -1.03628614731449E-17 1.66838496291254E-01 1.05872726767342E-03 -1.06454640305755E-17 5.00142278352032E-01 1.39384874812637E-04 6.19563603025238E-02 3.56546964963289E-04 1.69959700007111E-04 6.19559329119460E-02 6.66600837945346E-01 6.54146970638333E-04 1.23664782236875E-01 1.66657488115374E-01 6.57551508054936E-04 1.23663036654477E-01 5.00268842940354E-01 3.96004618374731E-04 1.83119479096525E-01 -6.96149889982086E-03 3.91237800396497E-04 1.83118631490139E-01 6.73864820061201E-01 1.23498741638576E-04 -2.30842528069084E-01 1.11079662662549E-01 1.16710983646949E-04 -2.30840242867687E-01 5.55807575126484E-01 1.23498741638529E-04 2.30842528069084E-01 1.11079662662549E-01 1.16710983646902E-04 2.30840242867687E-01 5.55807575126484E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.70050E-03 5.45828E-04 (free atoms) -1.70049930899227E-03 9.31590829381312E-20 -6.42702303433550E-04 -3.51152489545629E-05 1.18688611071978E-03 -4.27786368485847E-05 -9.17716537926400E-05 1.33607977921860E-03 1.57232874862251E-04 -6.96421895521595E-05 7.65049019006452E-04 -1.04683883945399E-04 5.61559665245466E-07 8.73766135605915E-04 3.72463074811081E-04 2.37325579981826E-04 5.30113207137165E-04 4.35471848954756E-04 2.52100641989183E-04 5.32004280355563E-04 -3.80145371605400E-04 5.70969663013213E-04 -4.59282773583210E-20 -6.40701408546579E-04 6.09071520918227E-04 -4.82613432745682E-20 3.52830114814238E-04 2.37325579981826E-04 -5.30113207137165E-04 4.35471848954756E-04 2.52100641989183E-04 -5.32004280355563E-04 -3.80145371605400E-04 -6.96421895521595E-05 -7.65049019006452E-04 -1.04683883945399E-04 5.61559665245466E-07 -8.73766135605915E-04 3.72463074811082E-04 -3.51152489545629E-05 -1.18688611071978E-03 -4.27786368485846E-05 -9.17716537926400E-05 -1.33607977921860E-03 1.57232874862251E-04 -1.56640791442967E-05 3.87376822200564E-04 3.14085289112649E-04 -1.75655476621787E-05 3.74067411470504E-04 -2.86358396758408E-04 -1.56640791442967E-05 -3.87376822200564E-04 3.14085289112649E-04 -1.75655476621787E-05 -3.74067411470504E-04 -2.86358396758408E-04 Reduced forces (fred) 3.91114841068222E-02 4.16725816199389E-19 5.25111222141314E-03 8.07650725954946E-04 -4.51016722073516E-02 3.49517065009590E-04 2.11074803723072E-03 -5.07710316103069E-02 -1.28464993261449E-03 1.60177035969967E-03 -2.90718627222452E-02 8.55305511484784E-04 -1.29158723006457E-05 -3.32031131530248E-02 -3.04315916360771E-03 -5.45848833958199E-03 -2.01443018712123E-02 -3.55796382852722E-03 -5.79831476575121E-03 -2.02161626535114E-02 3.10592633025649E-03 -1.31323022493039E-02 4.16725816199388E-19 5.23476418043273E-03 -1.40086449811192E-02 4.16725816199389E-19 -2.88275072002322E-03 -5.45848833958199E-03 2.01443018712123E-02 -3.55796382852722E-03 -5.79831476575121E-03 2.02161626535114E-02 3.10592633025649E-03 1.60177035969967E-03 2.90718627222452E-02 8.55305511484784E-04 -1.29158723006457E-05 3.32031131530248E-02 -3.04315916360771E-03 8.07650725954946E-04 4.51016722073516E-02 3.49517065009590E-04 2.11074803723072E-03 5.07710316103069E-02 -1.28464993261449E-03 3.60273820318825E-04 -1.47203192436214E-02 -2.56619136327094E-03 4.04007596230111E-04 -1.42145616358791E-02 2.33965254035817E-03 3.60273820318825E-04 1.47203192436214E-02 -2.56619136327094E-03 4.04007596230111E-04 1.42145616358791E-02 2.33965254035817E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17036471374039E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00290549727432E-16 5.00290549727432E-16 8.17036471374039E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14089875980910E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17036471374039E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.12420895113368E-07 0.00000000000000E+00 3.53721836726358E-08 0.00000000000000E+00 1.89318021388488E-07 0.00000000000000E+00 3.53721836726358E-08 0.00000000000000E+00 -9.22198341067327E-07 Total energy (etotal) [Ha]= -9.38691004373090E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.77821E-02 Relative =-1.89453E-04 --- Iteration: ( 10/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.870181523091 -9.387E+01 2.845E-03 2.443E-02 ETOT 2 -93.855426503075 1.476E-02 2.022E-02 1.311E-02 ETOT 3 -93.849413026846 6.013E-03 1.869E-03 8.390E-04 ETOT 4 -93.864622539646 -1.521E-02 2.848E-02 5.019E-03 ETOT 5 -93.948116428944 -8.349E-02 2.387E-01 2.934E-02 ETOT 6 -93.826374455216 1.217E-01 7.037E-02 5.565E-03 ETOT 7 -93.856966590931 -3.059E-02 1.269E-01 8.471E-03 ETOT 8 -93.841397587131 1.557E-02 1.696E-03 9.307E-04 ETOT 9 -93.839680880757 1.717E-03 4.065E-04 8.497E-04 ETOT 10 -93.822132273282 1.755E-02 2.030E-01 9.631E-03 ETOT 11 -93.836263416394 -1.413E-02 2.988E-03 9.468E-04 ETOT 12 -93.835354197578 9.092E-04 7.485E-02 1.188E-02 ETOT 13 -93.834825009605 5.292E-04 7.793E-04 7.196E-04 ETOT 14 -93.833294077970 1.531E-03 8.335E-04 5.886E-04 ETOT 15 -93.867515360116 -3.422E-02 1.252E-01 5.391E-02 ETOT 16 -93.933190443706 -6.568E-02 1.722E+00 4.613E-02 ETOT 17 -93.824317328671 1.089E-01 6.288E-03 3.790E-03 ETOT 18 -93.868347538074 -4.403E-02 1.811E-01 3.666E-02 ETOT 19 -93.826350154375 4.200E-02 5.925E-03 2.109E-03 ETOT 20 -93.828911991246 -2.562E-03 7.108E-04 4.384E-04 ETOT 21 -93.828381458176 5.305E-04 1.150E-02 3.561E-04 ETOT 22 -93.897956606924 -6.958E-02 8.589E-01 9.086E-03 ETOT 23 -93.820827890617 7.713E-02 1.401E-02 1.803E-03 ETOT 24 -93.825498064012 -4.670E-03 9.712E-04 3.496E-04 ETOT 25 -93.817928284134 7.570E-03 6.902E-02 8.765E-03 ETOT 26 -93.824244569550 -6.316E-03 1.437E-03 5.733E-04 ETOT 27 -93.865580504865 -4.134E-02 3.024E-01 4.321E-02 ETOT 28 -93.821942986876 4.364E-02 3.814E-03 2.026E-03 ETOT 29 -93.823639966655 -1.697E-03 6.291E-03 2.888E-04 ETOT 30 -93.844798124384 -2.116E-02 1.430E-01 9.397E-03 ETOT 31 -93.875598613427 -3.080E-02 2.104E-01 3.691E-02 ETOT 32 -93.813589397718 6.201E-02 6.253E-03 2.536E-03 ETOT 33 -93.821639199891 -8.050E-03 3.070E-03 5.724E-04 ETOT 34 -93.821217814635 4.214E-04 6.502E-03 3.747E-04 ETOT 35 -93.819729427430 1.488E-03 1.352E-03 3.676E-04 ETOT 36 -93.819249986755 4.794E-04 4.272E-03 3.550E-04 ETOT 37 -93.818199042240 1.051E-03 1.408E-02 3.666E-04 ETOT 38 -93.817686692783 5.123E-04 2.511E-02 4.794E-04 ETOT 39 -93.816799464709 8.872E-04 5.241E-04 2.095E-04 ETOT 40 -93.816050773959 7.487E-04 1.576E-04 3.020E-04 ETOT 41 -93.814764511969 1.286E-03 4.593E-03 1.736E-04 ETOT 42 -93.814422424062 3.421E-04 2.111E-02 3.456E-04 ETOT 43 -93.813282866443 1.140E-03 9.035E-04 3.424E-04 ETOT 44 -93.813166362126 1.165E-04 2.348E-03 1.957E-04 ETOT 45 -93.813280666032 -1.143E-04 3.018E-02 5.813E-03 ETOT 46 -93.812313827929 9.668E-04 1.433E-03 3.802E-04 ETOT 47 -93.811946019419 3.678E-04 1.187E-03 1.454E-04 ETOT 48 -93.811763823962 1.822E-04 5.228E-03 2.333E-04 ETOT 49 -93.811288496685 4.753E-04 6.911E-03 2.294E-04 ETOT 50 -93.810290395596 9.981E-04 2.588E-04 1.982E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.25317277E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.12791467E-06 sigma(3 1)= 3.78264492E-08 sigma(3 3)= -2.42098782E-07 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; density residual= 1.982E-04 exceeds tolvrs= 1.000E-08 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22403083 2 2.00000 4.70713705 3 2.00000 4.70630666 4 2.00000 4.74483162 5 2.00000 4.74289266 6 2.00000 4.73754407 7 2.00000 4.74028292 8 2.00000 4.73804160 9 2.00000 4.74075708 10 2.00000 4.73754407 11 2.00000 4.74028292 12 2.00000 4.74483162 13 2.00000 4.74289266 14 2.00000 4.70713705 15 2.00000 4.70630666 16 2.00000 2.07372902 17 2.00000 2.07230136 18 2.00000 2.07372902 19 2.00000 2.07230136 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30113744524994E+00 3.30212896475787E-18 6.81706894631943E+00 8.98573179093638E-03 -6.95859918981620E+00 -5.69982891663028E-02 8.85804384442374E-03 -6.95862031469840E+00 5.50845876720894E+00 1.54912313599838E-02 -4.69942983465203E+00 1.36070018469690E+00 1.57303466886572E-02 -4.69943487695910E+00 4.09093291597671E+00 2.52907402889046E-03 -2.35371097706230E+00 1.94911348891902E-03 2.72538383178280E-03 -2.35369244741525E+00 5.44956514434654E+00 2.47654438807037E-02 -3.10451996513104E-16 1.36282155338285E+00 2.49464599960260E-02 -1.54313526414851E-16 4.08857065867583E+00 2.52907402889046E-03 2.35371097706230E+00 1.94911348891902E-03 2.72538383178280E-03 2.35369244741526E+00 5.44956514434654E+00 1.54912313599838E-02 4.69942983465203E+00 1.36070018469690E+00 1.57303466886572E-02 4.69943487695910E+00 4.09093291597671E+00 8.98573179093638E-03 6.95859918981620E+00 -5.69982891663028E-02 8.85804384442389E-03 6.95862031469840E+00 5.50845876720894E+00 2.81721434125580E-03 -8.76876211304359E+00 9.08618975440007E-01 2.59803920334197E-03 -8.76862610676618E+00 4.54240457389968E+00 2.81721434125580E-03 8.76876211304359E+00 9.08618975440007E-01 2.59803920334197E-03 8.76862610676618E+00 4.54240457389968E+00 Reduced coordinates (xred) 1.43527715010867E-01 -1.08979724807655E-17 8.34018426030946E-01 3.90683990910296E-04 -1.83121031310953E-01 -6.97332296200443E-03 3.85132341061906E-04 -1.83121587228905E-01 6.73919560893450E-01 6.73531798260173E-04 -1.23669206175054E-01 1.66471695574332E-01 6.83928116898140E-04 -1.23669338867345E-01 5.00495661470931E-01 1.09959740386548E-04 -6.19397625542710E-02 2.38459751101915E-04 1.18494949207940E-04 -6.19392749319804E-02 6.66714357743866E-01 1.07675842959581E-03 -1.03658091887124E-17 1.66731229486403E-01 1.08462869547938E-03 -1.06491124980686E-17 5.00206656602200E-01 1.09959740386536E-04 6.19397625542710E-02 2.38459751101916E-04 1.18494949207927E-04 6.19392749319804E-02 6.66714357743866E-01 6.73531798260148E-04 1.23669206175054E-01 1.66471695574332E-01 6.83928116898115E-04 1.23669338867345E-01 5.00495661470931E-01 3.90683990910259E-04 1.83121031310953E-01 -6.97332296200442E-03 3.85132341061875E-04 1.83121587228905E-01 6.73919560893450E-01 1.22487580054621E-04 -2.30756897711674E-01 1.11162872742760E-01 1.12958226232271E-04 -2.30753318599110E-01 5.55729910163955E-01 1.22487580054574E-04 2.30756897711674E-01 1.11162872742760E-01 1.12958226232224E-04 2.30753318599110E-01 5.55729910163955E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.40505E-03 5.23788E-04 (free atoms) -1.07060465551391E-04 2.62799175468005E-21 1.00197834211181E-03 2.09287821068192E-04 2.25175266876605E-04 -7.46191942718046E-04 2.02212358026650E-05 4.35808496666015E-05 6.42922294431155E-04 -1.94691204059118E-05 -6.50643970901372E-04 1.07113789769911E-03 -7.06751447818780E-05 -2.58285797424623E-04 -1.14594779681062E-03 -3.25573790809581E-04 -4.71363284606130E-04 -9.22882947648665E-04 -5.73476800884350E-04 -2.67031836081720E-04 4.45231420220964E-04 1.40504818176708E-03 -8.99619589903998E-20 1.71731976249673E-04 1.27780334652381E-04 -1.17518599592576E-20 2.34755843414365E-04 -3.25573790809581E-04 4.71363284606130E-04 -9.22882947648665E-04 -5.73476800884350E-04 2.67031836081720E-04 4.45231420220964E-04 -1.94691204059118E-05 6.50643970901372E-04 1.07113789769911E-03 -7.06751447818780E-05 2.58285797424623E-04 -1.14594779681062E-03 2.09287821068192E-04 -2.25175266876605E-04 -7.46191942718046E-04 2.02212358026650E-05 -4.35808496666015E-05 6.42922294431155E-04 4.52948461081077E-05 -2.82918523580529E-04 3.48054095264211E-04 1.50692846872216E-06 -3.34816264318455E-04 -3.96556101326029E-04 4.52948461081077E-05 2.82918523580529E-04 3.48054095264211E-04 1.50692846872216E-06 3.34816264318455E-04 -3.96556101326029E-04 Reduced forces (fred) 2.46239070768200E-03 1.49247700582359E-19 -8.18993349271830E-03 -4.81361988456841E-03 -8.55666014131098E-03 6.09919608719557E-03 -4.65088423461296E-04 -1.65607228733086E-03 -5.25509445770979E-03 4.47789769335970E-04 2.47244708942521E-02 -8.75522730880232E-03 1.62552832998319E-03 9.81486030213566E-03 9.36670569368332E-03 7.48819718862036E-03 1.79118048150329E-02 7.54342648452471E-03 1.31899664203400E-02 1.01472097711054E-02 -3.63921610600173E-03 -3.23161081806428E-02 1.49247700582357E-19 -1.40369647221472E-03 -2.93894769700476E-03 1.49247700582359E-19 -1.91883862533237E-03 7.48819718862036E-03 -1.79118048150329E-02 7.54342648452471E-03 1.31899664203400E-02 -1.01472097711054E-02 -3.63921610600173E-03 4.47789769335970E-04 -2.47244708942521E-02 -8.75522730880232E-03 1.62552832998319E-03 -9.81486030213566E-03 9.36670569368332E-03 -4.81361988456841E-03 8.55666014131098E-03 6.09919608719557E-03 -4.65088423461296E-04 1.65607228733086E-03 -5.25509445770979E-03 -1.04178146048648E-03 1.07509038960601E-02 -2.84491168349429E-03 -3.46593547806098E-05 1.27230180441013E-02 3.24135558573722E-03 -1.04178146048648E-03 -1.07509038960601E-02 -2.84491168349429E-03 -3.46593547806098E-05 -1.27230180441013E-02 3.24135558573722E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17376299317694E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00498634329162E-16 5.00498634329162E-16 8.17376299317694E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14386885603665E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17376299317694E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -8.25317276593391E-07 0.00000000000000E+00 3.78264492111322E-08 0.00000000000000E+00 -2.12791466932342E-06 0.00000000000000E+00 3.78264492111322E-08 0.00000000000000E+00 -2.42098782131175E-07 Total energy (etotal) [Ha]= -9.38102903955961E+01 Difference of energy with previous step (new-old): Absolute (Ha)= 5.88100E-02 Relative = 6.26708E-04 --- Iteration: ( 11/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -102.78065927925 -1.028E+02 7.055E-01 2.766E+01 ETOT 2 -99.405720836829 3.375E+00 7.784E-01 4.580E+01 ETOT 3 -97.040578968623 2.365E+00 9.823E-02 5.157E+00 ETOT 4 -95.933688431345 1.107E+00 6.109E-01 3.892E+00 ETOT 5 -94.854981536048 1.079E+00 1.672E-01 2.194E+00 ETOT 6 -94.515196500768 3.398E-01 2.755E-01 2.241E+00 ETOT 7 -94.334124416990 1.811E-01 1.146E-01 2.998E+00 ETOT 8 -94.191875413728 1.422E-01 3.061E-01 2.918E+00 ETOT 9 -94.477206618436 -2.853E-01 5.945E-01 3.544E+00 ETOT 10 -94.280977357072 1.962E-01 4.467E-01 2.308E+00 ETOT 11 -94.255209673913 2.577E-02 2.306E-01 2.269E+00 ETOT 12 -94.235044731743 2.016E-02 8.667E-02 2.455E+00 ETOT 13 -94.488848386657 -2.538E-01 2.439E+00 2.366E+00 ETOT 14 -94.188253051432 3.006E-01 4.661E-01 2.577E+00 ETOT 15 -94.357415564043 -1.692E-01 5.262E-01 1.411E+00 ETOT 16 -94.093356465894 2.641E-01 2.145E-01 4.923E-01 ETOT 17 -94.309970949302 -2.166E-01 2.078E-01 3.894E-01 ETOT 18 -94.398041096004 -8.807E-02 6.898E-01 2.789E-01 ETOT 19 -94.087738661425 3.103E-01 2.730E-01 1.823E-01 ETOT 20 -94.505217452786 -4.175E-01 3.546E-01 2.742E-01 ETOT 21 -94.621780096327 -1.166E-01 3.539E-01 2.284E-01 ETOT 22 -94.614274154789 7.506E-03 7.034E-01 2.825E-01 ETOT 23 -94.417377568339 1.969E-01 4.046E-01 2.323E-01 ETOT 24 -94.815733044576 -3.984E-01 9.449E-01 2.119E-01 ETOT 25 -94.674173219869 1.416E-01 6.120E-01 2.213E-01 ETOT 26 -94.801414407488 -1.272E-01 1.265E+00 2.173E-01 ETOT 27 -94.524655870096 2.768E-01 6.422E-01 1.651E-01 ETOT 28 -94.771799522673 -2.471E-01 5.607E-01 1.951E-01 ETOT 29 -94.349304108573 4.225E-01 5.417E-01 1.867E-01 ETOT 30 -94.519048025319 -1.697E-01 3.685E-01 2.451E-01 ETOT 31 -94.706450801404 -1.874E-01 6.515E-01 2.131E-01 ETOT 32 -94.611484026145 9.497E-02 4.400E-01 1.758E-01 ETOT 33 -94.663772475554 -5.229E-02 1.342E+00 1.951E-01 ETOT 34 -94.745695463616 -8.192E-02 6.545E-01 1.970E-01 ETOT 35 -94.788104593498 -4.241E-02 3.585E-01 2.448E-01 ETOT 36 -94.688102035035 1.000E-01 5.786E-01 1.865E-01 ETOT 37 -94.440348816383 2.478E-01 3.653E-01 2.457E-01 ETOT 38 -94.795090550724 -3.547E-01 1.054E+00 2.260E-01 ETOT 39 -94.784583158885 1.051E-02 3.947E-01 3.079E-01 ETOT 40 -94.666308863536 1.183E-01 4.335E-01 1.864E-01 ETOT 41 -94.897880997808 -2.316E-01 1.468E+00 2.339E-01 ETOT 42 -94.556993180146 3.409E-01 3.872E-01 1.806E-01 ETOT 43 -94.993758544585 -4.368E-01 8.075E-01 2.323E-01 ETOT 44 -94.779630305968 2.141E-01 2.554E+00 1.960E-01 ETOT 45 -95.129093591670 -3.495E-01 1.343E+00 3.345E-01 ETOT 46 -94.412388636814 7.167E-01 4.199E-01 1.854E-01 ETOT 47 -94.652088804976 -2.397E-01 4.819E-01 2.318E-01 ETOT 48 -95.067515261511 -4.154E-01 7.147E-01 2.391E-01 ETOT 49 -94.700364295082 3.672E-01 1.359E+00 2.201E-01 ETOT 50 -94.967871555171 -2.675E-01 7.446E-01 1.808E-01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.32466936E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.22388054E-04 sigma(3 1)= 1.72175266E-06 sigma(3 3)= -1.32301369E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; density residual= 1.808E-01 exceeds tolvrs= 1.000E-08 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22941658 2 2.00000 4.67461642 3 2.00000 4.67577424 4 2.00000 4.69573995 5 2.00000 4.70542406 6 2.00000 4.68835535 7 2.00000 4.68352634 8 2.00000 4.66871073 9 2.00000 4.70241370 10 2.00000 4.68835535 11 2.00000 4.68352634 12 2.00000 4.69573995 13 2.00000 4.70542406 14 2.00000 4.67461642 15 2.00000 4.67577424 16 2.00000 2.06885469 17 2.00000 2.07249089 18 2.00000 2.06885469 19 2.00000 2.07249089 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30075501092677E+00 3.34725761850231E-18 6.81817735052984E+00 9.09120338213395E-03 -6.95824540422643E+00 -5.74584964780492E-02 8.81480538417951E-03 -6.95838244596667E+00 5.50959701080354E+00 1.55776592331120E-02 -4.69972062558476E+00 1.36113222682559E+00 1.58361432607816E-02 -4.69944870487600E+00 4.09122425045074E+00 2.17744884022822E-03 -2.35373647245035E+00 1.09160193357185E-03 2.07466376192889E-03 -2.35357303418967E+00 5.45072989722716E+00 2.62676325540748E-02 -3.10561478951206E-16 1.36269152372585E+00 2.53098621449126E-02 -1.54333671637536E-16 4.08948900932261E+00 2.17744884022822E-03 2.35373647245035E+00 1.09160193357185E-03 2.07466376192889E-03 2.35357303418967E+00 5.45072989722716E+00 1.55776592331120E-02 4.69972062558476E+00 1.36113222682559E+00 1.58361432607816E-02 4.69944870487600E+00 4.09122425045074E+00 9.09120338213395E-03 6.95824540422643E+00 -5.74584964780492E-02 8.81480538417968E-03 6.95838244596667E+00 5.50959701080354E+00 2.84426458067836E-03 -8.76788971032811E+00 9.09185540761211E-01 2.57729839668720E-03 -8.76777908626334E+00 4.54246005850406E+00 2.84426458067836E-03 8.76788971032811E+00 9.09185540761211E-01 2.57729839668719E-03 8.76777908626334E+00 4.54246005850406E+00 Reduced coordinates (xred) 1.43511087431599E-01 -1.08985709420728E-17 8.34056145004374E-01 3.95269712266712E-04 -1.83111721163853E-01 -7.02880104262835E-03 3.83252408007809E-04 -1.83115327525439E-01 6.73979717321568E-01 6.77289531874445E-04 -1.23676858568020E-01 1.66505011468960E-01 6.88527967860073E-04 -1.23669702759895E-01 5.00472567850436E-01 9.46716887055813E-05 -6.19404334855355E-02 1.33533824919281E-04 9.02027722577697E-05 -6.19361324786756E-02 6.66778602523164E-01 1.14207098061194E-03 -1.03684807786582E-17 1.66695757630975E-01 1.10042878890923E-03 -1.06511224449552E-17 5.00260298727535E-01 9.46716887055687E-05 6.19404334855355E-02 1.33533824919281E-04 9.02027722577571E-05 6.19361324786756E-02 6.66778602523164E-01 6.77289531874420E-04 1.23676858568020E-01 1.66505011468960E-01 6.88527967860048E-04 1.23669702759895E-01 5.00472567850436E-01 3.95269712266675E-04 1.83111721163853E-01 -7.02880104262835E-03 3.83252408007779E-04 1.83115327525439E-01 6.73979717321568E-01 1.23663677420819E-04 -2.30733939745476E-01 1.11219135002712E-01 1.12056452029890E-04 -2.30731028585877E-01 5.55671483807593E-01 1.23663677420773E-04 2.30733939745476E-01 1.11219135002712E-01 1.12056452029842E-04 2.30731028585877E-01 5.55671483807593E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.05168E-01 3.33446E-02 (free atoms) 1.86211477437937E-02 -1.82355169380446E-18 -2.74687905941217E-03 -3.25723244880708E-03 -9.87091942957970E-02 -4.75036099665963E-03 5.46821539840119E-04 -1.05167970669756E-01 1.23695835681059E-02 -2.24614967130596E-03 2.10114761141809E-02 2.22570742020995E-02 -1.64164268319281E-02 2.98623492772496E-02 -2.93378274890115E-02 1.63578337833395E-02 1.92466038584405E-02 1.44959256018843E-02 2.11974443534767E-02 2.68193758749460E-02 -2.30647976068953E-02 -2.44079586362201E-02 8.11221176118282E-19 6.74376101591594E-03 -5.54907564494826E-03 -3.43552358419497E-19 2.21178430323235E-03 1.63578337833395E-02 -1.92466038584405E-02 1.44959256018843E-02 2.11974443534767E-02 -2.68193758749460E-02 -2.30647976068953E-02 -2.24614967130596E-03 -2.10114761141809E-02 2.22570742020995E-02 -1.64164268319281E-02 -2.98623492772496E-02 -2.93378274890115E-02 -3.25723244880708E-03 9.87091942957970E-02 -4.75036099665964E-03 5.46821539840119E-04 1.05167970669756E-01 1.23695835681058E-02 -3.48003988639642E-03 -4.15780271281871E-02 -1.90507464499178E-02 -7.03430756953141E-03 -4.40612352293673E-02 2.39768160405264E-02 -3.48003988639642E-03 4.15780271281871E-02 -1.90507464499178E-02 -7.03430756953141E-03 4.40612352293673E-02 2.39768160405264E-02 Reduced forces (fred) -4.28286398107254E-01 2.59667393008845E-17 2.24549734447799E-02 7.49163463225628E-02 3.75094938324029E+00 3.88328818728327E-02 -1.25768954163227E-02 3.99638288545074E+00 -1.01117910376529E-01 5.16614424400372E-02 -7.98436092338873E-01 -1.81945400345946E-01 3.77577817134347E-01 -1.13476927253548E+00 2.39828591992786E-01 -3.76230177016809E-01 -7.31370946620737E-01 -1.18500165972897E-01 -4.87541220129965E-01 -1.01913628324795E+00 1.88548314858424E-01 5.61383048633063E-01 2.59667393008845E-17 -5.51283734212677E-02 1.27628739833810E-01 2.59667393008845E-17 -1.80807224200442E-02 -3.76230177016809E-01 7.31370946620737E-01 -1.18500165972897E-01 -4.87541220129965E-01 1.01913628324795E+00 1.88548314858424E-01 5.16614424400372E-02 7.98436092338873E-01 -1.81945400345946E-01 3.77577817134347E-01 1.13476927253548E+00 2.39828591992786E-01 7.49163463225628E-02 -3.75094938324029E+00 3.88328818728327E-02 -1.25768954163227E-02 -3.99638288545074E+00 -1.01117910376529E-01 8.00409173871176E-02 1.57996503087111E+00 1.55734561436311E-01 1.61789074099222E-01 1.67432693871596E+00 -1.96003812266715E-01 8.00409173871176E-02 -1.57996503087111E+00 1.55734561436311E-01 1.61789074099222E-01 -1.67432693871596E+00 -1.96003812266715E-01 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17472227903084E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00557373646684E-16 5.00557373646684E-16 8.17472227903084E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14470727187296E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17472227903084E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.32466935799496E-05 0.00000000000000E+00 1.72175265964927E-06 0.00000000000000E+00 -1.22388053644999E-04 0.00000000000000E+00 1.72175265964927E-06 0.00000000000000E+00 -1.32301368742345E-04 Total energy (etotal) [Ha]= -9.49678715551708E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.15758E+00 Relative =-1.22639E-02 --- Iteration: ( 12/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -15294.277057880 -1.529E+04 3.960E+06 9.457E+02 ETOT 2 -17195.390171171 -1.901E+03 6.237E+06 1.277E+02 ETOT 3 -19010.949096509 -1.816E+03 2.150E+07 5.983E+01 ETOT 4 -18190.580276528 8.204E+02 4.994E+07 3.106E+01 ETOT 5 -15617.324090097 2.573E+03 5.313E+06 1.863E+01 ETOT 6 -12276.892789633 3.340E+03 2.077E+07 3.461E+01 ETOT 7 -11355.097565123 9.218E+02 3.011E+06 3.904E+01 ETOT 8 -9218.7025534403 2.136E+03 2.800E+07 1.215E+02 ETOT 9 -10199.418172855 -9.807E+02 4.114E+06 1.211E+02 ETOT 10 -5377.6744031904 4.822E+03 1.521E+06 3.330E+02 ETOT 11 -7451.3971345155 -2.074E+03 9.402E+06 2.296E+02 ETOT 12 -4107.9796751105 3.343E+03 2.301E+06 3.887E+02 ETOT 13 -5978.3314118372 -1.870E+03 2.331E+06 2.501E+02 ETOT 14 -3799.3428417217 2.179E+03 1.362E+06 4.168E+02 ETOT 15 -7910.3036807515 -4.111E+03 1.891E+06 1.972E+02 ETOT 16 -2791.4768568790 5.119E+03 9.459E+05 3.947E+02 ETOT 17 -7931.2370583862 -5.140E+03 1.501E+06 1.597E+02 ETOT 18 -2689.8253250057 5.241E+03 2.897E+05 3.681E+02 ETOT 19 -8174.2556720251 -5.484E+03 3.902E+06 1.597E+02 ETOT 20 -3179.1600788014 4.995E+03 3.960E+05 2.876E+02 ETOT 21 -7883.3024088354 -4.704E+03 1.602E+06 8.553E+01 ETOT 22 -3518.5546861621 4.365E+03 7.755E+05 2.042E+02 ETOT 23 -8596.6919215873 -5.078E+03 4.154E+06 5.169E+01 ETOT 24 -3364.9505855688 5.232E+03 1.044E+06 1.856E+02 ETOT 25 -7927.8489636940 -4.563E+03 1.140E+06 3.537E+01 ETOT 26 -3550.0473724773 4.378E+03 8.878E+05 1.416E+02 ETOT 27 -6488.5290502499 -2.938E+03 1.136E+06 3.494E+01 ETOT 28 -4002.4421364595 2.486E+03 1.085E+06 9.155E+01 ETOT 29 -6349.4692198723 -2.347E+03 1.765E+06 2.289E+01 ETOT 30 -3619.2850541109 2.730E+03 3.438E+06 7.949E+01 ETOT 31 -6574.0128479817 -2.955E+03 2.393E+06 1.788E+01 ETOT 32 -3580.4820865673 2.994E+03 2.774E+05 6.188E+01 ETOT 33 -6351.6016591546 -2.771E+03 2.838E+06 1.374E+01 ETOT 34 -4183.2431753851 2.168E+03 4.225E+06 5.317E+01 ETOT 35 -6149.8119333967 -1.967E+03 1.734E+06 9.570E+00 ETOT 36 -3455.6034660503 2.694E+03 4.606E+05 4.932E+01 ETOT 37 -5985.3362146993 -2.530E+03 4.445E+06 1.446E+01 ETOT 38 -3412.1641137826 2.573E+03 6.735E+05 5.662E+01 ETOT 39 -4731.4211094573 -1.319E+03 7.550E+05 1.920E+01 ETOT 40 -5197.5952452471 -4.662E+02 9.743E+06 3.384E+01 ETOT 41 -4905.4049001455 2.922E+02 2.331E+06 1.668E+01 ETOT 42 -4343.7484806778 5.617E+02 5.314E+06 2.568E+01 ETOT 43 -5022.9733326617 -6.792E+02 1.882E+06 2.461E+01 ETOT 44 -4259.6219647277 7.634E+02 4.479E+05 3.737E+01 ETOT 45 -4923.7387493721 -6.641E+02 5.811E+05 1.710E+01 ETOT 46 -4307.1890742619 6.165E+02 1.114E+06 3.293E+01 ETOT 47 -4849.2122693995 -5.420E+02 4.843E+06 1.496E+01 ETOT 48 -5819.1201088470 -9.699E+02 9.357E+06 1.739E+01 ETOT 49 -4108.8578455776 1.710E+03 5.044E+05 9.007E+00 ETOT 50 -4629.4308003288 -5.206E+02 2.017E+06 1.548E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.79532170E+02 sigma(3 2)= 6.84508806E-14 sigma(2 2)= -1.03677413E+03 sigma(3 1)= -8.11136622E+01 sigma(3 3)= -2.37977424E+03 sigma(2 1)= 4.77325741E-14 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; density residual= 1.548E+01 exceeds tolvrs= 1.000E-08 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.10757422 2 2.00000 3.35294268 3 2.00000 3.31268263 4 2.00000 4.25983880 5 2.00000 4.14896478 6 2.00000 3.77635471 7 2.00000 3.72168197 8 2.00000 3.67329895 9 2.00000 3.78098212 10 2.00000 3.77635471 11 2.00000 3.72168197 12 2.00000 4.25983880 13 2.00000 4.14896478 14 2.00000 3.35294268 15 2.00000 3.31268263 16 2.00000 1.44164508 17 2.00000 1.42400732 18 2.00000 1.44164508 19 2.00000 1.42400732 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.29671183866652E+00 3.58802445465212E-18 6.82278248165276E+00 9.90774468080553E-03 -6.95748247550318E+00 -6.05548573395539E-02 8.70297864232904E-03 -6.95830212479237E+00 5.51383284121176E+00 1.52623870018655E-02 -4.70034276076817E+00 1.36636038083843E+00 1.50720641939018E-02 -4.69773363088346E+00 4.08724575440954E+00 1.63895566264816E-03 -2.35409800037196E+00 -2.04673808545757E-03 5.27061560337242E-04 -2.35276320900185E+00 5.45267523137890E+00 3.36036995759922E-02 -3.11088675454379E-16 1.36199185310182E+00 2.71939450468290E-02 -1.54491396600386E-16 4.09282402221749E+00 1.63895566264821E-03 2.35409800037196E+00 -2.04673808545762E-03 5.27061560337210E-04 2.35276320900186E+00 5.45267523137890E+00 1.52623870018655E-02 4.70034276076817E+00 1.36636038083843E+00 1.50720641939019E-02 4.69773363088346E+00 4.08724575440954E+00 9.90774468080554E-03 6.95748247550318E+00 -6.05548573395540E-02 8.70297864232917E-03 6.95830212479237E+00 5.51383284121176E+00 2.93332887457203E-03 -8.76899897605813E+00 9.11029891093121E-01 2.36047739147238E-03 -8.76922834489842E+00 4.54174064931963E+00 2.93332887457202E-03 8.76899897605813E+00 9.11029891093121E-01 2.36047739147237E-03 8.76922834489842E+00 4.54174064931963E+00 Reduced coordinates (xred) 1.43335297333327E-01 -1.08996555767653E-17 8.34442063000942E-01 4.30771507861129E-04 -1.83091644092189E-01 -7.40599897754688E-03 3.78390375753440E-04 -1.83113213810325E-01 6.74354497367552E-01 6.63582043559380E-04 -1.23693230546531E-01 1.67109031843762E-01 6.55307138865299E-04 -1.23624569233775E-01 4.99879600217763E-01 7.12589418542742E-05 -6.19499473782096E-02 -2.50320797276553E-04 2.29157200146544E-05 -6.19148212895225E-02 6.66874780367285E-01 1.46103041634749E-03 -1.03812269374388E-17 1.66574750807159E-01 1.18234543681864E-03 -1.06606470661708E-17 5.00561835260453E-01 7.12589418542638E-05 6.19499473782096E-02 -2.50320797276559E-04 2.29157200146405E-05 6.19148212895226E-02 6.66874780367285E-01 6.63582043559355E-04 1.23693230546531E-01 1.67109031843762E-01 6.55307138865275E-04 1.23624569233775E-01 4.99879600217763E-01 4.30771507861092E-04 1.83091644092189E-01 -7.40599897754689E-03 3.78390375753409E-04 1.83113213810325E-01 6.74354497367552E-01 1.27536038024892E-04 -2.30763130948898E-01 1.11421060809653E-01 1.02629451803158E-04 -2.30769166971011E-01 5.55465376072705E-01 1.27536038024845E-04 2.30763130948898E-01 1.11421060809653E-01 1.02629451803111E-04 2.30769166971011E-01 5.55465376072705E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.84198E+00 6.64178E-01 (free atoms) -4.58725901258029E-01 7.60123983014440E-18 3.01245749144294E-01 1.16334186335738E-01 5.69083733908136E-01 1.77673001662946E-01 7.60440045907764E-02 4.80086063149344E-01 -1.24524370377925E-01 -1.19608505120398E-01 1.84198391657770E+00 8.82731362811485E-01 -2.53743404183238E-01 1.65716730019707E+00 -1.23155673250681E+00 3.87465949379933E-01 -1.87642238436370E-01 8.29515691084734E-01 4.68543974465415E-01 -1.55348805248144E-01 -8.24819564241644E-01 -6.29492432924807E-01 1.80576741505051E-17 1.07195694704757E+00 -4.22457165356680E-01 5.38042026360899E-18 -7.27560723070883E-01 3.87465949379933E-01 1.87642238436370E-01 8.29515691084734E-01 4.68543974465415E-01 1.55348805248143E-01 -8.24819564241644E-01 -1.19608505120398E-01 -1.84198391657770E+00 8.82731362811485E-01 -2.53743404183238E-01 -1.65716730019707E+00 -1.23155673250681E+00 1.16334186335738E-01 -5.69083733908136E-01 1.77673001662946E-01 7.60440045907764E-02 -4.80086063149344E-01 -1.24524370377925E-01 3.93188872664387E-02 -3.69198698401763E-01 1.96197717646545E-01 4.09826570350944E-02 -3.64931513921865E-01 -2.28038092639823E-01 3.93188872664387E-02 3.69198698401763E-01 1.96197717646545E-01 4.09826570350944E-02 3.64931513921865E-01 -2.28038092639823E-01 Reduced forces (fred) 1.05506957289347E+01 7.78529579111611E-16 -2.46312393761930E+00 -2.67568628572197E+00 -2.16251818885092E+01 -1.45273626169927E+00 -1.74901210558786E+00 -1.82432703996751E+01 1.01816858284670E+00 2.75099561776916E+00 -6.99953888299525E+01 -7.21761802914874E+00 5.83609829621447E+00 -6.29723574074887E+01 1.00697748499041E+01 -8.91171683573845E+00 7.13040506058206E+00 -6.78250219677937E+00 -1.07765114127045E+01 5.90325459942945E+00 6.74410450162793E+00 1.44783259572706E+01 7.78529579111611E-16 -8.76481352473944E+00 9.71651480320364E+00 7.78529579111611E-16 5.94887143854471E+00 -8.91171683573845E+00 -7.13040506058206E+00 -6.78250219677937E+00 -1.07765114127045E+01 -5.90325459942945E+00 6.74410450162793E+00 2.75099561776916E+00 6.99953888299525E+01 -7.21761802914874E+00 5.83609829621447E+00 6.29723574074887E+01 1.00697748499041E+01 -2.67568628572197E+00 2.16251818885092E+01 -1.45273626169927E+00 -1.74901210558786E+00 1.82432703996751E+01 1.01816858284670E+00 -9.04334407128090E-01 1.40295505392670E+01 -1.60420286830338E+00 -9.42601111807171E-01 1.38673975290309E+01 1.86454443345905E+00 -9.04334407128090E-01 -1.40295505392670E+01 -1.60420286830338E+00 -9.42601111807171E-01 -1.38673975290309E+01 1.86454443345905E+00 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17646039692160E+00 Real space primitive translations (rprimd) [bohr] 2.30000000000000E+01 0.00000000000000E+00 0.00000000000000E+00 2.32682891837997E-15 3.80000000000000E+01 0.00000000000000E+00 5.00663802672256E-16 5.00663802672256E-16 8.17646039692160E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14622638690947E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17646039692160E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.79532170377617E+02 4.77325741267418E-14 -8.11136622216669E+01 4.77325741267418E-14 -1.03677413049223E+03 6.84508806201239E-14 -8.11136622216669E+01 6.84508806201239E-14 -2.37977423830475E+03 Total energy (etotal) [Ha]= -4.62943080032880E+03 Difference of energy with previous step (new-old): Absolute (Ha)=-4.53446E+03 Relative =-1.91959E+00 --- Iteration: ( 13/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -509164.87882154 -5.092E+05 3.201E+08 3.771E+07 ETOT 2 -177468.36229505 3.317E+05 1.467E+08 3.190E+06 ETOT 3 -83816.751389494 9.365E+04 5.897E+07 6.388E+05 ETOT 4 -37472.814329421 4.634E+04 8.217E+06 1.853E+05 ETOT 5 -15731.789878143 2.174E+04 8.669E+05 5.306E+04 ETOT 6 -5769.8854044321 9.962E+03 1.185E+05 1.328E+04 ETOT 7 -2343.6775565343 3.426E+03 6.652E+04 2.856E+03 ETOT 8 -942.60184420639 1.401E+03 3.852E+03 6.755E+02 ETOT 9 -823.18252566487 1.194E+02 7.579E+03 3.594E+02 ETOT 10 -789.79806091767 3.338E+01 4.876E+03 2.363E+02 ETOT 11 -574.19637114582 2.156E+02 1.341E+03 1.737E+02 ETOT 12 -593.12927739115 -1.893E+01 5.967E+03 1.038E+02 ETOT 13 -583.70498504434 9.424E+00 2.592E+03 1.013E+02 ETOT 14 -578.66901203009 5.036E+00 3.068E+03 8.828E+01 ETOT 15 -620.25258931747 -4.158E+01 2.392E+03 1.156E+02 ETOT 16 -677.28563712634 -5.703E+01 2.047E+04 1.119E+02 ETOT 17 -703.16837896731 -2.588E+01 4.612E+05 1.053E+02 ETOT 18 -462.19020051795 2.410E+02 1.342E+03 1.415E+02 ETOT 19 -382.23669721177 7.995E+01 5.953E+02 3.015E+02 ETOT 20 -360.05722512645 2.218E+01 5.250E+02 3.901E+02 ETOT 21 -343.81151948297 1.625E+01 2.436E+02 4.758E+02 ETOT 22 -341.56050148218 2.251E+00 1.617E+02 5.210E+02 ETOT 23 -359.10535597577 -1.754E+01 1.100E+03 5.717E+02 ETOT 24 -348.71835897776 1.039E+01 2.936E+02 6.648E+02 ETOT 25 -358.10059630943 -9.382E+00 4.259E+02 7.029E+02 ETOT 26 -369.00972256139 -1.091E+01 4.597E+02 6.380E+02 ETOT 27 -353.51541929932 1.549E+01 4.043E+02 3.057E+02 ETOT 28 -348.20283852722 5.313E+00 1.364E+03 1.726E+02 ETOT 29 -331.37424971424 1.683E+01 3.162E+02 8.883E+01 ETOT 30 -297.95815217887 3.342E+01 1.987E+02 6.865E+01 ETOT 31 -305.04704248755 -7.089E+00 2.520E+02 4.938E+01 ETOT 32 -310.34292260217 -5.296E+00 9.446E+02 4.628E+01 ETOT 33 -296.71912740605 1.362E+01 2.648E+02 4.535E+01 ETOT 34 -307.89471843171 -1.118E+01 3.250E+02 4.076E+01 ETOT 35 -314.68699690660 -6.792E+00 2.050E+02 4.531E+01 ETOT 36 -319.10555350639 -4.419E+00 4.027E+02 4.676E+01 ETOT 37 -304.79321506324 1.431E+01 2.034E+02 5.065E+01 ETOT 38 -310.06796394148 -5.275E+00 5.429E+02 4.739E+01 ETOT 39 -348.54123841641 -3.847E+01 6.957E+02 4.095E+01 ETOT 40 -310.23550649613 3.831E+01 6.536E+02 3.843E+01 ETOT 41 -311.94459111190 -1.709E+00 4.147E+02 4.695E+01 ETOT 42 -322.41949575422 -1.047E+01 1.032E+03 3.983E+01 ETOT 43 -336.17090102092 -1.375E+01 8.465E+02 4.397E+01 ETOT 44 -322.78441119701 1.339E+01 2.857E+02 3.833E+01 ETOT 45 -358.91843204086 -3.613E+01 2.183E+03 4.037E+01 ETOT 46 -332.15710788693 2.676E+01 3.031E+02 3.993E+01 ETOT 47 -335.27813467002 -3.121E+00 1.251E+03 4.025E+01 ETOT 48 -328.93001194864 6.348E+00 8.230E+02 4.227E+01 ETOT 49 -329.47827676216 -5.483E-01 5.662E+02 3.392E+01 ETOT 50 -330.70158967647 -1.223E+00 4.457E+02 2.326E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.49543133E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.09704747E-02 sigma(3 1)= 1.26042157E-04 sigma(3 3)= -9.04620660E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 50 was not enough SCF cycles to converge; density residual= 2.326E+01 exceeds tolvrs= 1.000E-08