.Version 8.4.2 of ABINIT .(MPI version, prepared for a x86_64_linux_intel0.0 computer) .Copyright (C) 1998-2017 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Mon 28 Jan 2019. - ( at 13h26 ) - 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 diemac 1.00000000E+01 dilatmx 1.15000000E+00 ecut 4.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 401 ionmov 2 densfor_pred 6 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 -93.850896105979 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 -93.851140899758 -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 -93.851251993113 -5.365E-06 3.809E-05 1.065E-05 ETOT 17 -93.851260800860 -8.808E-06 3.424E-05 5.226E-06 ETOT 18 -93.851265816232 -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 -93.851273103519 -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) -3.12778216095979E-04 4.88536239281060E-21 -1.14913087169715E-04 -2.71577589428419E-05 1.78470349276665E-03 5.36401811981253E-03 -2.42533752880960E-05 1.79046172080768E-03 -5.36763796490024E-03 -2.08697984130230E-05 -1.41776064071538E-05 1.33418527101449E-03 -2.67163579273586E-05 -1.39757894679279E-05 -1.32576546791513E-03 3.38271060895094E-05 -9.30151736517111E-05 5.12768977945309E-03 8.81323133424651E-05 -4.66169382600027E-05 -5.12876560138053E-03 3.99385493974612E-05 -1.67123105005468E-20 1.37884980266417E-03 1.33117913260900E-04 -2.24179009856442E-20 -1.27289754555952E-03 3.38271060895094E-05 9.30151736517111E-05 5.12768977945309E-03 8.81323133424651E-05 4.66169382600027E-05 -5.12876560138053E-03 -2.08697984130230E-05 1.41776064071538E-05 1.33418527101449E-03 -2.67163579273586E-05 1.39757894679278E-05 -1.32576546791513E-03 -2.71577589428419E-05 -1.78470349276665E-03 5.36401811981253E-03 -2.42533752880960E-05 -1.79046172080768E-03 -5.36763796490024E-03 2.34555251787950E-05 2.90948286803805E-04 1.80372393650133E-04 2.34432226793589E-05 2.90007308863528E-04 -1.79616114701814E-04 2.34555251787950E-05 -2.90948286803805E-04 1.80372393650133E-04 2.34432226793589E-05 -2.90007308863528E-04 -1.79616114701813E-04 Reduced forces (fred) 7.19389897020751E-03 5.42137627324620E-19 9.38992286794828E-04 6.24628455685363E-04 -6.78187327251328E-02 -4.38311402537888E-02 5.57827631626209E-04 -6.80375453906918E-02 4.38607191877508E-02 4.80005363499528E-04 5.38749043471844E-04 -1.09020626761826E-02 6.14476232329249E-04 5.31079999781259E-04 1.08332617209445E-02 -7.78023440058715E-04 3.53457659876502E-03 -4.19000243625171E-02 -2.02704320687670E-03 1.77144365388010E-03 4.19088152541092E-02 -9.18586636141608E-04 5.42137627324620E-19 -1.12670311209901E-02 -3.06171200500069E-03 5.42137627324620E-19 1.04012606970971E-02 -7.78023440058715E-04 -3.53457659876502E-03 -4.19000243625171E-02 -2.02704320687670E-03 -1.77144365388010E-03 4.19088152541092E-02 4.80005363499528E-04 -5.38749043471844E-04 -1.09020626761826E-02 6.14476232329249E-04 -5.31079999781258E-04 1.08332617209445E-02 6.24628455685363E-04 6.78187327251328E-02 -4.38311402537888E-02 5.57827631626209E-04 6.80375453906918E-02 4.38607191877508E-02 -5.39477079112286E-04 -1.10560348985446E-02 -1.47388161400673E-03 -5.39194121625255E-04 -1.10202777368141E-02 1.46770181223977E-03 -5.39477079112286E-04 1.10560348985446E-02 -1.47388161400673E-03 -5.39194121625255E-04 1.10202777368141E-02 1.46770181223977E-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] 3.14652907375962E-07 0.00000000000000E+00 5.27682246449807E-08 0.00000000000000E+00 8.28216029763640E-06 0.00000000000000E+00 5.27682246449807E-08 0.00000000000000E+00 -1.57546453102404E-06 Total energy (etotal) [Ha]= -9.38512755586540E+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 -93.866974654722 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 -93.851258190001 -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 -93.851413355217 -2.217E-07 2.474E-05 1.179E-08 ETOT 22 -93.851413450486 -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 2.74497991321936E-18 6.81923523207731E+00 9.71746310925716E-03 -6.97174479030723E+00 -5.70025611142530E-02 9.62632317011190E-03 -6.97173819527919E+00 5.50659622524579E+00 1.54179698255870E-02 -4.70849938940641E+00 1.36053724267695E+00 1.53539424270726E-02 -4.70849810458947E+00 4.08907150051144E+00 1.79959682358951E-03 -2.35928834947365E+00 1.79311700061471E-03 1.87338719534247E-03 -2.35924186583826E+00 5.44779827141793E+00 2.22122227993975E-02 -3.10287138020930E-16 1.36157094836329E+00 2.23769867602609E-02 -1.54189546204399E-16 4.08812520911045E+00 1.79959682358951E-03 2.35928834947365E+00 1.79311700061471E-03 1.87338719534247E-03 2.35924186583826E+00 5.44779827141793E+00 1.54179698255870E-02 4.70849938940641E+00 1.36053724267695E+00 1.53539424270726E-02 4.70849810458947E+00 4.08907150051144E+00 9.71746310925716E-03 6.97174479030723E+00 -5.70025611142530E-02 9.62632317011190E-03 6.97173819527919E+00 5.50659622524579E+00 2.34326632427880E-03 -8.78657585301320E+00 9.04153757649248E-01 2.22958225557936E-03 -8.78657281799114E+00 4.54543834843869E+00 2.34326632427880E-03 8.78657585301320E+00 9.04153757649248E-01 2.22958225557936E-03 8.78657281799114E+00 4.54543834843869E+00 Reduced coordinates (xred) 1.43869878586257E-01 -1.09161250017526E-17 8.34492837149699E-01 4.22498396054678E-04 -1.83466968165980E-01 -6.97559584471786E-03 4.18535790004869E-04 -1.83466794612610E-01 6.73860770402456E-01 6.70346514155965E-04 -1.23907878668590E-01 1.66493535572531E-01 6.67562714220551E-04 -1.23907844857618E-01 5.00393484260301E-01 7.82433401560719E-05 -6.20865355124645E-02 2.19429780944586E-04 8.14516171887946E-05 -6.20853122589016E-02 6.66665466290112E-01 9.65748817365104E-04 -1.03594556107154E-17 1.66620033627168E-01 9.72912467837420E-04 -1.06451320736035E-17 5.00277683386874E-01 7.82433401560594E-05 6.20865355124645E-02 2.19429780944586E-04 8.14516171887820E-05 6.20853122589016E-02 6.66665466290112E-01 6.70346514155940E-04 1.23907878668590E-01 1.66493535572531E-01 6.67562714220526E-04 1.23907844857618E-01 5.00393484260301E-01 4.22498396054641E-04 1.83466968165980E-01 -6.97559584471786E-03 4.18535790004832E-04 1.83466794612610E-01 6.73860770402456E-01 1.01881144533882E-04 -2.31225680342453E-01 1.10644347754879E-01 9.69383589382443E-05 -2.31225600473451E-01 5.56240636139804E-01 1.01881144533835E-04 2.31225680342453E-01 1.10644347754879E-01 9.69383589381975E-05 2.31225600473451E-01 5.56240636139804E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.42326E-03 5.30011E-04 (free atoms) -3.72119512083035E-04 2.35050625214887E-20 -1.12057411734890E-04 -2.27801638469042E-05 1.41960324949906E-03 -1.75500087779977E-04 -2.13678411375609E-05 1.42326062482475E-03 1.75156024579179E-04 -2.96204490883967E-05 2.47993563660965E-04 6.66130745451191E-04 -3.11714341149466E-05 2.61201254265795E-04 -6.60676563400965E-04 7.20628525625986E-05 1.00033873659868E-04 9.69519235671601E-04 1.18782467953498E-04 1.05183380387653E-04 -9.49013828994692E-04 1.75102553529315E-05 -3.52879855660442E-22 7.49658154345977E-04 9.68255798773610E-05 -5.20954277076925E-21 -6.89837387649878E-04 7.20628525625986E-05 -1.00033873659868E-04 9.69519235671601E-04 1.18782467953498E-04 -1.05183380387653E-04 -9.49013828994692E-04 -2.96204490883967E-05 -2.47993563660965E-04 6.66130745451191E-04 -3.11714341149466E-05 -2.61201254265795E-04 -6.60676563400965E-04 -2.27801638469042E-05 -1.41960324949906E-03 -1.75500087779976E-04 -2.13678411375609E-05 -1.42326062482475E-03 1.75156024579179E-04 2.16338603744511E-05 1.05356333084501E-04 4.40286930642095E-04 2.13525457236317E-05 1.06061652291295E-04 -4.39784133649036E-04 2.16338603744511E-05 -1.05356333084501E-04 4.40286930642095E-04 2.13525457236317E-05 -1.06061652291295E-04 -4.39784133649036E-04 Reduced forces (fred) 8.55874877790980E-03 -2.73339340083219E-20 9.15700909702207E-04 5.23943768478796E-04 -5.39449234809641E-02 1.43413619451737E-03 4.91460346163901E-04 -5.40839037433406E-02 -1.43132460908909E-03 6.81270329033123E-04 -9.42375541911667E-03 -5.44342868665727E-03 7.16942984643772E-04 -9.92564766210022E-03 5.39885868108826E-03 -1.65744560893977E-03 -3.80128719907499E-03 -7.92263208951000E-03 -2.73199676293045E-03 -3.99696845473080E-03 7.75506780922587E-03 -4.02735873117425E-04 -2.73339340083220E-20 -6.12599062634385E-03 -2.22698833717930E-03 -2.73339340083220E-20 5.63715254205633E-03 -1.65744560893977E-03 3.80128719907499E-03 -7.92263208951000E-03 -2.73199676293045E-03 3.99696845473081E-03 7.75506780922587E-03 6.81270329033123E-04 9.42375541911667E-03 -5.44342868665727E-03 7.16942984643772E-04 9.92564766210022E-03 5.39885868108826E-03 5.23943768478796E-04 5.39449234809641E-02 1.43413619451737E-03 4.91460346163901E-04 5.40839037433406E-02 -1.43132460908909E-03 -4.97578788612374E-04 -4.00354065721104E-03 -3.59789804776856E-03 -4.91108551643529E-04 -4.03034278706922E-03 3.59378933548607E-03 -4.97578788612374E-04 4.00354065721104E-03 -3.59789804776856E-03 -4.91108551643529E-04 4.03034278706922E-03 3.59378933548607E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17171212082437E+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 5.00373054616059E-16 5.00373054616059E-16 8.17171212082437E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14207639360050E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17171212082437E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.39428152930439E-07 0.00000000000000E+00 5.17129109052592E-08 0.00000000000000E+00 6.87558118953674E-06 0.00000000000000E+00 5.17129109052592E-08 0.00000000000000E+00 6.97201932226254E-07 Total energy (etotal) [Ha]= -9.38514134504864E+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 -93.865092896547 -9.387E+01 6.927E-05 4.423E+00 ETOT 2 -93.852312329488 1.278E-02 3.226E-05 3.203E-01 ETOT 3 -93.851585275116 7.271E-04 1.578E-05 3.116E-02 ETOT 4 -93.851420568902 1.647E-04 1.100E-05 2.405E-02 ETOT 5 -93.851382926986 3.764E-05 5.095E-06 2.949E-03 ETOT 6 -93.851379082985 3.844E-06 1.091E-05 1.122E-03 ETOT 7 -93.851378671238 4.117E-07 6.952E-06 3.461E-04 ETOT 8 -93.851386233665 -7.562E-06 6.283E-06 1.659E-04 ETOT 9 -93.851394737214 -8.504E-06 4.780E-06 8.275E-05 ETOT 10 -93.851407256645 -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 -93.851424616076 -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 -93.851426633079 -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 2.75220795762729E-18 6.81895584779723E+00 9.68952247585282E-03 -6.96999763708189E+00 -5.68566084724168E-02 9.60019364952932E-03 -6.96998646585137E+00 5.50633525365210E+00 1.53825723197495E-02 -4.70821523112739E+00 1.36136066030987E+00 1.53163843552636E-02 -4.70819875073931E+00 4.08814050706597E+00 1.88461982859574E-03 -2.35917936687434E+00 3.23889081180815E-03 2.01562342811732E-03 -2.35912396654809E+00 5.44626161173697E+00 2.22349311651232E-02 -3.10301713908365E-16 1.36249325327502E+00 2.24968890269619E-02 -1.54213580869004E-16 4.08716412728150E+00 1.88461982859574E-03 2.35917936687434E+00 3.23889081180815E-03 2.01562342811732E-03 2.35912396654809E+00 5.44626161173697E+00 1.53825723197495E-02 4.70821523112739E+00 1.36136066030987E+00 1.53163843552636E-02 4.70819875073931E+00 4.08814050706597E+00 9.68952247585282E-03 6.96999763708189E+00 -5.68566084724168E-02 9.60019364952932E-03 6.96998646585137E+00 5.50633525365210E+00 2.36965010062835E-03 -8.78643594898011E+00 9.04652587816282E-01 2.25564185976542E-03 -8.78643216396292E+00 4.54482575560361E+00 2.36965010062835E-03 8.78643594898011E+00 9.04652587816282E-01 2.25564185976542E-03 8.78643216396292E+00 4.54482575560361E+00 Reduced coordinates (xred) 1.43850401872961E-01 -1.09154845965519E-17 8.34476164005524E-01 4.21283585906663E-04 -1.83420990449523E-01 -6.95788117644917E-03 4.17399723892583E-04 -1.83420696469773E-01 6.73842978713568E-01 6.68807492163030E-04 -1.23900400819142E-01 1.66597796935492E-01 6.65929754576682E-04 -1.23899967124719E-01 5.00290056776659E-01 8.19399925476472E-05 -6.20836675493248E-02 3.96362323000448E-04 8.76358012224839E-05 -6.20822096460023E-02 6.66491410030311E-01 9.66736137614046E-04 -1.03613253679611E-17 1.66736399069606E-01 9.78125609867898E-04 -1.06442158992701E-17 5.00170571378110E-01 8.19399925476346E-05 6.20836675493248E-02 3.96362323000448E-04 8.76358012224713E-05 6.20822096460023E-02 6.66491410030311E-01 6.68807492163004E-04 1.23900400819142E-01 1.66597796935492E-01 6.65929754576657E-04 1.23899967124719E-01 5.00290056776659E-01 4.21283585906626E-04 1.83420990449523E-01 -6.95788117644917E-03 4.17399723892546E-04 1.83420696469773E-01 6.73842978713568E-01 1.03028265244732E-04 -2.31221998657371E-01 1.10707715094308E-01 9.80713852072033E-05 -2.31221899051656E-01 5.56177345514671E-01 1.03028265244685E-04 2.31221998657371E-01 1.10707715094308E-01 9.80713852071565E-05 2.31221899051656E-01 5.56177345514671E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.84472E-04 2.74314E-04 (free atoms) -3.70137716174016E-04 1.69651101151454E-20 -1.08937064932416E-04 -2.43864869931528E-05 5.79604106007500E-04 -1.69708146693910E-04 -2.43391226675069E-05 5.84471938377327E-04 1.69968241418141E-04 -2.76382192354191E-05 4.64604089696227E-04 1.80986658170833E-04 -2.58029830342868E-05 4.71485424103178E-04 -1.74062399105501E-04 8.03504229608326E-05 1.89180088152672E-04 -8.75542507896238E-05 1.19550003465257E-04 1.86295663040771E-04 1.15592388827702E-04 1.05533663592494E-05 -6.34549566926981E-21 1.28466138376029E-04 7.63091588335976E-05 -1.03718767082252E-20 -9.06836536669755E-05 8.03504229608326E-05 -1.89180088152672E-04 -8.75542507896237E-05 1.19550003465257E-04 -1.86295663040771E-04 1.15592388827702E-04 -2.76382192354191E-05 -4.64604089696227E-04 1.80986658170833E-04 -2.58029830342868E-05 -4.71485424103178E-04 -1.74062399105501E-04 -2.43864869931528E-05 -5.79604106007500E-04 -1.69708146693909E-04 -2.43391226675069E-05 -5.84471938377327E-04 1.69968241418141E-04 2.22521967101125E-05 5.69063443999782E-04 1.62295192418496E-04 2.16517842847481E-05 5.71054141902338E-04 -1.61940394134456E-04 2.22521967101125E-05 -5.69063443999782E-04 1.62295192418496E-04 2.16517842847481E-05 -5.71054141902338E-04 -1.61940394134456E-04 Reduced forces (fred) 8.51316747200237E-03 2.16572957401293E-19 8.90183648142944E-04 5.60889200842516E-04 -2.20249560282850E-02 1.38677700961822E-03 5.59799821352658E-04 -2.22099336583384E-02 -1.38890238421522E-03 6.35679042414640E-04 -1.76549554084566E-02 -1.47893982397694E-03 5.93468609788595E-04 -1.79164461159208E-02 1.42235795995033E-03 -1.84805972809915E-03 -7.18884334980155E-03 7.15453114389327E-04 -2.74965007970091E-03 -7.07923519554929E-03 -9.44567897510723E-04 -2.42727426262736E-04 2.16572957401293E-19 -1.04976626452491E-03 -1.75511065317274E-03 2.16572957401293E-19 7.41025157032464E-04 -1.84805972809915E-03 7.18884334980155E-03 7.15453114389326E-04 -2.74965007970091E-03 7.07923519554929E-03 -9.44567897510723E-04 6.35679042414640E-04 1.76549554084566E-02 -1.47893982397694E-03 5.93468609788595E-04 1.79164461159208E-02 1.42235795995033E-03 5.60889200842516E-04 2.20249560282850E-02 1.38677700961822E-03 5.59799821352658E-04 2.22099336583384E-02 -1.38890238421522E-03 -5.11800524332587E-04 -2.16244108719917E-02 -1.32620175284498E-03 -4.97991038549206E-04 -2.17000573922888E-02 1.32330250426473E-03 -5.11800524332587E-04 2.16244108719917E-02 -1.32620175284498E-03 -4.97991038549206E-04 2.17000573922888E-02 1.32330250426473E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17154059268264E+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 5.00362551546573E-16 5.00362551546573E-16 8.17154059268264E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14192647800463E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17154059268264E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.37629881841598E-07 0.00000000000000E+00 5.02973697967751E-08 0.00000000000000E+00 6.55631788489139E-06 0.00000000000000E+00 5.02973697967751E-08 0.00000000000000E+00 6.31164218116198E-07 Total energy (etotal) [Ha]= -9.38514266330791E+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 -93.851432986158 -1.612E-08 2.041E-06 3.057E-06 ETOT 3 -93.851432982502 3.656E-09 1.946E-06 1.814E-06 ETOT 4 -93.851432980912 1.590E-09 1.786E-06 1.683E-07 ETOT 5 -93.851432981045 -1.335E-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)= 3.23764681E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.11481099E-06 sigma(3 1)= 4.83981933E-08 sigma(3 3)= 4.20209176E-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] 3.30791589205003E+00 2.74798103151596E-18 6.81855773825108E+00 9.64733132615999E-03 -6.96867490277826E+00 -5.68780407871357E-02 9.55863633395963E-03 -6.96865555987836E+00 5.50619144908127E+00 1.53341063461528E-02 -4.70749359298049E+00 1.36183781054878E+00 1.52697224860437E-02 -4.70746354374147E+00 4.08750975032402E+00 2.01997428304942E-03 -2.35889013904120E+00 3.66197213265887E-03 2.22235607916079E-03 -2.35883491431981E+00 5.44571841456518E+00 2.22568836253130E-02 -3.10336543381989E-16 1.36292439404163E+00 2.26389625709128E-02 -1.54260826661194E-16 4.08664356091911E+00 2.01997428304942E-03 2.35889013904120E+00 3.66197213265887E-03 2.22235607916079E-03 2.35883491431982E+00 5.44571841456518E+00 1.53341063461528E-02 4.70749359298049E+00 1.36183781054878E+00 1.52697224860437E-02 4.70746354374147E+00 4.08750975032402E+00 9.64733132615999E-03 6.96867490277826E+00 -5.68780407871357E-02 9.55863633395963E-03 6.96865555987836E+00 5.50619144908127E+00 2.40833713285848E-03 -8.78559627451286E+00 9.04992520215634E-01 2.29340654208559E-03 -8.78558954832700E+00 4.54432118960513E+00 2.40833713285848E-03 8.78559627451286E+00 9.04992520215634E-01 2.29340654208559E-03 8.78558954832700E+00 4.54432118960513E+00 Reduced coordinates (xred) 1.43822430089132E-01 -1.09149543267372E-17 8.34452759148008E-01 4.19449188093931E-04 -1.83386181652060E-01 -6.96071513826207E-03 4.15592884085205E-04 -1.83385672628378E-01 6.73845822454168E-01 6.66700275919695E-04 -1.23881410341592E-01 1.66661244525295E-01 6.63900977654074E-04 -1.23880619572144E-01 5.00228042371483E-01 8.78249688282420E-05 -6.20760562905578E-02 4.48150894562064E-04 9.66241773548089E-05 -6.20746030084162E-02 6.66445153215434E-01 9.67690592404908E-04 -1.03629366635299E-17 1.66794220240756E-01 9.84302720474460E-04 -1.06446203807363E-17 5.00122038408970E-01 8.78249688282294E-05 6.20760562905578E-02 4.48150894562064E-04 9.66241773547963E-05 6.20746030084162E-02 6.66445153215434E-01 6.66700275919670E-04 1.23881410341592E-01 1.66661244525295E-01 6.63900977654049E-04 1.23880619572144E-01 5.00228042371483E-01 4.19449188093894E-04 1.83386181652060E-01 -6.96071513826207E-03 4.15592884085168E-04 1.83385672628378E-01 6.73845822454168E-01 1.04710310124303E-04 -2.31199901960865E-01 1.10752674464548E-01 9.97133279167760E-05 -2.31199724955974E-01 5.56132469752084E-01 1.04710310124256E-04 2.31199901960865E-01 1.10752674464548E-01 9.97133279167292E-05 2.31199724955974E-01 5.56132469752084E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.34508E-04 2.80441E-04 (free atoms) -3.42322844463910E-04 2.09746897414159E-20 -1.05440924312746E-04 -2.41394978185096E-05 2.43597371394504E-04 -7.04110938938205E-05 -2.52621558566081E-05 2.45745146495100E-04 7.22266152758398E-05 -2.15323059163298E-05 4.72690989153656E-04 -1.39077922423109E-04 -1.64908242252867E-05 4.74492539477883E-04 1.48925401791669E-04 7.23685595046283E-05 2.36651362086839E-04 -3.79580821438464E-04 1.02541976514719E-04 2.32088487199707E-04 4.08339038098100E-04 1.77493354184833E-05 -1.07337238633323E-21 -1.84643428332836E-04 6.68594867399022E-05 -4.08050186740412E-21 2.08052416424616E-04 7.23685595046283E-05 -2.36651362086839E-04 -3.79580821438464E-04 1.02541976514719E-04 -2.32088487199707E-04 4.08339038098100E-04 -2.15323059163298E-05 -4.72690989153656E-04 -1.39077922423109E-04 -1.64908242252867E-05 -4.74492539477883E-04 1.48925401791669E-04 -2.41394978185096E-05 -2.43597371394504E-04 -7.04110938938205E-05 -2.52621558566081E-05 -2.45745146495100E-04 7.22266152758398E-05 2.12066064698765E-05 7.30827146115427E-04 4.11690761868060E-05 2.01646524802727E-05 7.34507787273968E-04 -4.05743254865379E-05 2.12066064698765E-05 -7.30827146115427E-04 4.11690761868061E-05 2.01646524802727E-05 -7.34507787273968E-04 -4.05743254865378E-05 Reduced forces (fred) 7.87342542266993E-03 -5.11516253089783E-22 8.61588654982803E-04 5.55208449825720E-04 -9.25670011299114E-03 5.75349657443312E-04 5.81029584701986E-04 -9.33831556681379E-03 -5.90184814056573E-04 4.95243036075585E-04 -1.79622575878389E-02 1.13644641204880E-03 3.79288957181594E-04 -1.80307165001595E-02 -1.21691304831389E-03 -1.66447686860645E-03 -8.99275175929988E-03 3.10166599479344E-03 -2.35846545983854E-03 -8.81936251358888E-03 -3.33665780061247E-03 -4.08234714625116E-04 -5.11516253089951E-22 1.50877549780233E-03 -1.53776819501775E-03 -5.11516253089935E-22 -1.70005719128107E-03 -1.66447686860645E-03 8.99275175929988E-03 3.10166599479345E-03 -2.35846545983854E-03 8.81936251358888E-03 -3.33665780061248E-03 4.95243036075585E-04 1.79622575878389E-02 1.13644641204880E-03 3.79288957181594E-04 1.80307165001595E-02 -1.21691304831389E-03 5.55208449825720E-04 9.25670011299114E-03 5.75349657443312E-04 5.81029584701986E-04 9.33831556681379E-03 -5.90184814056573E-04 -4.87751948807159E-04 -2.77714315523862E-02 -3.36404571658207E-04 -4.63787007046272E-04 -2.79112959164108E-02 3.31544689603548E-04 -4.87751948807159E-04 2.77714315523862E-02 -3.36404571658207E-04 -4.63787007046272E-04 2.79112959164108E-02 3.31544689603548E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17129269871785E+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 5.00347372419048E-16 5.00347372419048E-16 8.17129269871785E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14170981867940E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17129269871785E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.23764681390315E-07 0.00000000000000E+00 4.83981932564954E-08 0.00000000000000E+00 6.11481099317762E-06 0.00000000000000E+00 4.83981932564954E-08 0.00000000000000E+00 4.20209176388544E-07 Total energy (etotal) [Ha]= -9.38514329810455E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.34797E-06 Relative =-6.76385E-08 --- Iteration: ( 5/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851446598211 -9.385E+01 1.458E-06 9.706E-04 ETOT 2 -93.851446637530 -3.932E-08 1.126E-06 1.499E-05 ETOT 3 -93.851446622400 1.513E-08 9.580E-07 1.137E-05 ETOT 4 -93.851446611032 1.137E-08 8.450E-07 6.400E-07 ETOT 5 -93.851446612255 -1.223E-09 7.069E-07 1.614E-08 ETOT 6 -93.851446612453 -1.975E-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)= 2.72172825E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.57205113E-06 sigma(3 1)= 4.24727487E-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] 3.30586177342007E+00 2.80217495404495E-18 6.81734854373369E+00 9.50870522840915E-03 -6.96522679325941E+00 -5.69112341294175E-02 9.41888400198723E-03 -6.96518785307298E+00 5.50576041319120E+00 1.51900040345386E-02 -4.70507463005902E+00 1.36254190721694E+00 1.51404187164399E-02 -4.70501290918598E+00 4.08638329737098E+00 2.44749868490272E-03 -2.35779774721606E+00 4.09689058225536E-03 2.86115031221036E-03 -2.35774936728962E+00 5.44496693356937E+00 2.23478923754301E-02 -3.10384967375520E-16 1.36349624872071E+00 2.30815401715895E-02 -1.54345120252364E-16 4.08581297614775E+00 2.44749868490272E-03 2.35779774721606E+00 4.09689058225537E-03 2.86115031221036E-03 2.35774936728962E+00 5.44496693356937E+00 1.51900040345386E-02 4.70507463005902E+00 1.36254190721694E+00 1.51404187164399E-02 4.70501290918598E+00 4.08638329737098E+00 9.50870522840914E-03 6.96522679325941E+00 -5.69112341294175E-02 9.41888400198722E-03 6.96518785307298E+00 5.50576041319120E+00 2.53332896633507E-03 -8.78239038237301E+00 9.05812071415481E-01 2.41414672422862E-03 -8.78236930477423E+00 4.54303570811023E+00 2.53332896633507E-03 8.78239038237301E+00 9.05812071415481E-01 2.41414672422862E-03 8.78236930477423E+00 4.54303570811023E+00 Reduced coordinates (xred) 1.43733120583481E-01 -1.09115797022032E-17 8.34376562763622E-01 4.13421966452590E-04 -1.83295441927879E-01 -6.96537658459407E-03 4.09516695738579E-04 -1.83294417186131E-01 6.73851046266521E-01 6.60434958023426E-04 -1.23817753422606E-01 1.66761758750041E-01 6.58279074627825E-04 -1.23816129189105E-01 5.00133215710243E-01 1.06412986300125E-04 -6.20473091372648E-02 5.01419204271569E-04 1.24397839661312E-04 -6.20460359813058E-02 6.66410520930330E-01 9.71647494583913E-04 -1.03651324528364E-17 1.66878560785100E-01 1.00354522485171E-03 -1.06455002476333E-17 5.00063413989111E-01 1.06412986300112E-04 6.20473091372648E-02 5.01419204271569E-04 1.24397839661299E-04 6.20460359813058E-02 6.66410520930330E-01 6.60434958023401E-04 1.23817753422606E-01 1.66761758750041E-01 6.58279074627800E-04 1.23816129189105E-01 5.00133215710243E-01 4.13421966452553E-04 1.83295441927879E-01 -6.96537658459407E-03 4.09516695738542E-04 1.83294417186131E-01 6.73851046266521E-01 1.10144737666763E-04 -2.31115536378237E-01 1.10862508761144E-01 1.04962901053430E-04 -2.31114981704585E-01 5.56022989631303E-01 1.10144737666717E-04 2.31115536378237E-01 1.10862508761144E-01 1.04962901053383E-04 2.31114981704585E-01 5.56022989631303E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.74692E-04 3.85294E-04 (free atoms) -2.34508340642331E-04 2.95807060734567E-21 -9.27128216249629E-05 -2.16910272524483E-05 -2.51724000818515E-04 9.79496929090716E-05 -2.51774556262173E-05 -2.55571423965230E-04 -8.93532985433311E-05 -4.06394030217665E-07 3.47781527349582E-04 -6.30785512275781E-04 1.21750446375783E-05 3.39386484066203E-04 6.49076520809115E-04 3.44734542537943E-05 2.88649580058104E-04 -6.78944748881212E-04 3.81540831603360E-05 2.82353140180024E-04 7.01838625686132E-04 5.08716286101217E-05 -1.45164126869436E-20 -5.71382460351889E-04 5.10306122313377E-05 -1.45261476260856E-20 5.63864972436205E-04 3.44734542537943E-05 -2.88649580058104E-04 -6.78944748881212E-04 3.81540831603360E-05 -2.82353140180024E-04 7.01838625686132E-04 -4.06394030217665E-07 -3.47781527349582E-04 -6.30785512275781E-04 1.21750446375783E-05 -3.39386484066203E-04 6.49076520809115E-04 -2.16910272524483E-05 2.51724000818515E-04 9.79496929090715E-05 -2.51774556262173E-05 2.55571423965230E-04 -8.93532985433311E-05 1.55987073160566E-05 8.68661292326564E-04 -1.26579637720001E-04 1.31766374415538E-05 8.74692110770450E-04 1.26913512786330E-04 1.55987073160566E-05 -8.68661292326564E-04 -1.26579637720001E-04 1.31766374415538E-05 -8.74692110770450E-04 1.26913512786331E-04 Reduced forces (fred) 5.39369183477361E-03 4.33254105528741E-19 7.57518424770810E-04 4.98893626806311E-04 9.56551203110357E-03 -8.00306751307917E-04 5.79081479402999E-04 9.71171411067876E-03 7.30069140106889E-04 9.34706269500630E-06 -1.32156980392841E-02 5.15388960504619E-03 -2.80026026664300E-04 -1.28966863945157E-02 -5.30333793084184E-03 -7.92889447837269E-04 -1.09686840422079E-02 5.54737896727361E-03 -8.77543912687728E-04 -1.07294193268409E-02 -5.73443544112695E-03 -1.17004745803280E-03 4.33254105528741E-19 4.66853164126862E-03 -1.17370408132077E-03 4.33254105528741E-19 -4.60710933198805E-03 -7.92889447837269E-04 1.09686840422079E-02 5.54737896727361E-03 -8.77543912687728E-04 1.07294193268409E-02 -5.73443544112695E-03 9.34706269500630E-06 1.32156980392841E-02 5.15388960504619E-03 -2.80026026664300E-04 1.28966863945157E-02 -5.30333793084184E-03 4.98893626806311E-04 -9.56551203110357E-03 -8.00306751307917E-04 5.79081479402999E-04 -9.71171411067876E-03 7.30069140106889E-04 -3.58770268269302E-04 -3.30091291084094E-02 1.03423028328908E-03 -3.03062661155738E-04 -3.32383002092771E-02 -1.03695823946475E-03 -3.58770268269302E-04 3.30091291084094E-02 1.03423028328908E-03 -3.03062661155738E-04 3.32383002092771E-02 -1.03695823946475E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17058969292386E+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 5.00304325729278E-16 5.00304325729278E-16 8.17058969292386E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14109539161545E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17058969292386E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 2.72172825000228E-07 0.00000000000000E+00 4.24727487318509E-08 0.00000000000000E+00 4.57205113446198E-06 0.00000000000000E+00 4.24727487318509E-08 0.00000000000000E+00 -1.91892730440121E-07 Total energy (etotal) [Ha]= -9.38514466124526E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.36314E-05 Relative =-1.45245E-07 --- Iteration: ( 6/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851460080460 -9.385E+01 5.790E-07 8.906E-04 ETOT 2 -93.851460118955 -3.850E-08 3.946E-07 3.358E-05 ETOT 3 -93.851460082317 3.664E-08 2.116E-07 3.031E-05 ETOT 4 -93.851460041335 4.098E-08 3.016E-07 4.255E-07 ETOT 5 -93.851460045377 -4.041E-09 1.539E-07 2.521E-08 ETOT 6 -93.851460045503 -1.261E-10 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)= 1.97418452E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.38256103E-06 sigma(3 1)= 3.47053602E-08 sigma(3 3)= -8.93897647E-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] 3.30313025060865E+00 2.84018149353539E-18 6.81585376415421E+00 9.31609588985182E-03 -6.96121001385703E+00 -5.69011696668531E-02 9.22048715863211E-03 -6.96115350604509E+00 5.50526380164156E+00 1.50222994185480E-02 -4.70184471291424E+00 1.36271015552775E+00 1.50072023796583E-02 -4.70175523685224E+00 4.08579051100227E+00 2.98949127490510E-03 -2.35614860252233E+00 4.01205466007874E-03 3.65627385682135E-03 -2.35611486174531E+00 5.44475307663451E+00 2.25354836657535E-02 -3.10494741924731E-16 1.36366247956515E+00 2.36816816501663E-02 -1.54495614210804E-16 4.08538368886517E+00 2.98949127490510E-03 2.35614860252233E+00 4.01205466007874E-03 3.65627385682135E-03 2.35611486174531E+00 5.44475307663451E+00 1.50222994185480E-02 4.70184471291424E+00 1.36271015552775E+00 1.50072023796583E-02 4.70175523685224E+00 4.08579051100227E+00 9.31609588985182E-03 6.96121001385703E+00 -5.69011696668531E-02 9.22048715863211E-03 6.96115350604509E+00 5.50526380164156E+00 2.70093887469183E-03 -8.77760189809472E+00 9.06722177356536E-01 2.57324283720160E-03 -8.77755642000885E+00 4.54162371705622E+00 2.70093887469183E-03 8.77760189809472E+00 9.06722177356536E-01 2.57324283720160E-03 8.77755642000885E+00 4.54162371705622E+00 Reduced coordinates (xred) 1.43614358722115E-01 -1.09081708761279E-17 8.34270999975258E-01 4.05047647384881E-04 -1.83189737206764E-01 -6.96479081863314E-03 4.00890746027487E-04 -1.83188250159081E-01 6.73852769711386E-01 6.53143452980356E-04 -1.23732755603006E-01 1.66797822175643E-01 6.52487059985143E-04 -1.23730400969796E-01 5.00107052359312E-01 1.29977881517619E-04 -6.20039105926929E-02 4.91081670622467E-04 1.58968428557442E-04 -6.20030226775081E-02 6.66446163758900E-01 9.79803637641451E-04 -1.03682891173834E-17 1.66914388104794E-01 1.02963833261592E-03 -1.06487688711495E-17 5.00057256703056E-01 1.29977881517607E-04 6.20039105926929E-02 4.91081670622468E-04 1.58968428557429E-04 6.20030226775081E-02 6.66446163758900E-01 6.53143452980331E-04 1.23732755603006E-01 1.66797822175643E-01 6.52487059985118E-04 1.23730400969796E-01 5.00107052359312E-01 4.05047647384844E-04 1.83189737206764E-01 -6.96479081863314E-03 4.00890746027450E-04 1.83188250159081E-01 6.73852769711386E-01 1.17432124986622E-04 -2.30989523634072E-01 1.10984191236804E-01 1.11880123356603E-04 -2.30988326842338E-01 5.55901738952584E-01 1.17432124986576E-04 2.30989523634072E-01 1.10984191236804E-01 1.11880123356556E-04 2.30988326842338E-01 5.55901738952584E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.84132E-04 3.82107E-04 (free atoms) -7.61913045331148E-05 -1.03055724875941E-21 -7.61304489204850E-05 -1.62162827487170E-05 -4.69527788791800E-04 1.63653835701213E-04 -2.07500967214536E-05 -4.79456027860274E-04 -1.44510368261709E-04 2.68678347427340E-05 1.17076726564623E-04 -7.58256321654234E-04 4.50634301659305E-05 1.02078966050077E-04 7.84131793774764E-04 -2.29848669838155E-05 2.40612585541060E-04 -6.35883818666393E-04 -5.11498519893122E-05 2.35841206864788E-04 6.45172447071650E-04 9.75749571549490E-05 -1.16706720575639E-20 -6.04053003779968E-04 3.93863265452755E-05 -8.10764604641863E-21 5.70983286799806E-04 -2.29848669838155E-05 -2.40612585541060E-04 -6.35883818666393E-04 -5.11498519893122E-05 -2.35841206864788E-04 6.45172447071650E-04 2.68678347427340E-05 -1.17076726564623E-04 -7.58256321654234E-04 4.50634301659305E-05 -1.02078966050077E-04 7.84131793774764E-04 -1.62162827487170E-05 4.69527788791800E-04 1.63653835701213E-04 -2.07500967214536E-05 4.79456027860274E-04 -1.44510368261709E-04 6.46446494495334E-06 7.36434167981737E-04 -1.68757078014281E-04 2.32037900612568E-06 7.43165813199479E-04 1.69049592999315E-04 6.46446494495334E-06 -7.36434167981737E-04 -1.68757078014281E-04 2.32037900612568E-06 -7.43165813199479E-04 1.69049592999315E-04 Reduced forces (fred) 1.75240000426164E-03 2.16445306169604E-19 6.21972964248819E-04 3.72974503220491E-04 1.78420559740884E-02 -1.33702431477957E-03 4.77252224593433E-04 1.82193290586904E-02 1.18062540530007E-03 -6.17960199082882E-04 -4.44891560945567E-03 6.19482662623298E-03 -1.03645889381640E-03 -3.87900070990292E-03 -6.40622488178448E-03 5.28651940627757E-04 -9.14327825056029E-03 5.19506385712871E-03 1.17644659575418E-03 -8.96196586086195E-03 -5.27095038906099E-03 -2.24422401456383E-03 2.16445306169604E-19 4.93501145273473E-03 -9.05885510541336E-04 2.16445306169604E-19 -4.66483742659042E-03 5.28651940627757E-04 9.14327825056029E-03 5.19506385712871E-03 1.17644659575418E-03 8.96196586086195E-03 -5.27095038906099E-03 -6.17960199082882E-04 4.44891560945567E-03 6.19482662623298E-03 -1.03645889381640E-03 3.87900070990292E-03 -6.40622488178448E-03 3.72974503220491E-04 -1.78420559740884E-02 -1.33702431477957E-03 4.77252224593433E-04 -1.82193290586904E-02 1.18062540530007E-03 -1.48682693733927E-04 -2.79844983833060E-02 1.37871694622661E-03 -5.33687171408906E-05 -2.82403009015802E-02 -1.38110674445988E-03 -1.48682693733927E-04 2.79844983833060E-02 1.37871694622661E-03 -5.33687171408906E-05 2.82403009015802E-02 -1.38110674445988E-03 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16983182246099E+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 5.00257919547452E-16 5.00257919547452E-16 8.16983182246099E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14043301283090E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16983182246099E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.97418451803723E-07 0.00000000000000E+00 3.47053602088430E-08 0.00000000000000E+00 2.38256103194999E-06 0.00000000000000E+00 3.47053602088430E-08 0.00000000000000E+00 -8.93897647315779E-07 Total energy (etotal) [Ha]= -9.38514600455029E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.34331E-05 Relative =-1.43131E-07 --- Iteration: ( 7/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851468475210 -9.385E+01 2.359E-07 2.951E-04 ETOT 2 -93.851468456303 1.891E-08 1.579E-07 3.441E-05 ETOT 3 -93.851468389997 6.631E-08 4.052E-08 2.367E-05 ETOT 4 -93.851468366018 2.398E-08 1.127E-07 2.601E-07 ETOT 5 -93.851468369103 -3.085E-09 2.864E-08 1.961E-08 ETOT 6 -93.851468369160 -5.627E-11 8.188E-08 5.823E-09 At SCF step 6 nres2 = 5.82E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.37044468E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.25448940E-07 sigma(3 1)= 2.87742730E-08 sigma(3 3)= -1.28821340E-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 4.70524400 3 2.00000 4.70581294 4 2.00000 4.75010099 5 2.00000 4.74932133 6 2.00000 4.73648178 7 2.00000 4.73927919 8 2.00000 4.74159340 9 2.00000 4.74340228 10 2.00000 4.73648178 11 2.00000 4.73927919 12 2.00000 4.75010099 13 2.00000 4.74932133 14 2.00000 4.70524400 15 2.00000 4.70581294 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] 3.30099632999890E+00 2.87887879723578E-18 6.81485789581690E+00 9.15202777613621E-03 -6.95845026475643E+00 -5.68650000294098E-02 9.04730702174215E-03 -6.95839265962081E+00 5.50506848677541E+00 1.49324614057673E-02 -4.69935178286729E+00 1.36223650215613E+00 1.49647539648087E-02 -4.69925658068792E+00 4.08615747368290E+00 3.35812713225856E-03 -2.35467024147603E+00 3.45749331316225E-03 4.17906060973646E-03 -2.35465132806419E+00 5.44527020716512E+00 2.28093638293277E-02 -3.10591247430669E-16 1.36340775310476E+00 2.41911122126850E-02 -1.54612660565554E-16 4.08558676046447E+00 3.35812713225856E-03 2.35467024147603E+00 3.45749331316226E-03 4.17906060973646E-03 2.35465132806419E+00 5.44527020716512E+00 1.49324614057673E-02 4.69935178286729E+00 1.36223650215613E+00 1.49647539648087E-02 4.69925658068792E+00 4.08615747368290E+00 9.15202777613621E-03 6.95845026475643E+00 -5.68650000294098E-02 9.04730702174215E-03 6.95839265962081E+00 5.50506848677541E+00 2.83355010064024E-03 -8.77330199224302E+00 9.07360362512791E-01 2.69404862104748E-03 -8.77323105709067E+00 4.54078871182120E+00 2.83355010064024E-03 8.77330199224302E+00 9.07360362512791E-01 2.69404862104748E-03 8.77323105709067E+00 4.54078871182120E+00 Reduced coordinates (xred) 1.43521579565170E-01 -1.09055478063309E-17 8.34179687146535E-01 3.97914251136376E-04 -1.83117112230432E-01 -6.96061879195423E-03 3.93361174858358E-04 -1.83115596305811E-01 6.73853567928006E-01 6.49237452424673E-04 -1.23667152180718E-01 1.66745959572496E-01 6.50641476730816E-04 -1.23664646860209E-01 5.00170306576832E-01 1.46005527489509E-04 -6.19650063546324E-02 4.23218023673727E-04 1.81698287379838E-04 -6.19645086332682E-02 6.66533898033227E-01 9.91711470840330E-04 -1.03704182755076E-17 1.66889327749036E-01 1.05178748750803E-03 -1.06521762633588E-17 5.00100447838574E-01 1.46005527489496E-04 6.19650063546324E-02 4.23218023673728E-04 1.81698287379825E-04 6.19645086332682E-02 6.66533898033227E-01 6.49237452424648E-04 1.23667152180718E-01 1.66745959572496E-01 6.50641476730791E-04 1.23664646860209E-01 5.00170306576832E-01 3.97914251136338E-04 1.83117112230432E-01 -6.96061879195423E-03 3.93361174858321E-04 1.83115596305811E-01 6.73853567928006E-01 1.23197830462640E-04 -2.30876368216921E-01 1.11066378037712E-01 1.17132548741206E-04 -2.30874501502386E-01 5.55819910691106E-01 1.23197830462593E-04 2.30876368216921E-01 1.11066378037712E-01 1.17132548741159E-04 2.30874501502386E-01 5.55819910691106E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.42545E-04 2.00654E-04 (free atoms) 5.62763107691157E-05 -5.86423777136447E-22 -6.29335537501822E-05 -9.29559689715519E-06 -3.04992579720706E-04 9.38616086228236E-05 -1.18590774919040E-05 -3.15763677549785E-04 -6.67981001344965E-05 4.45559912305171E-05 -7.27439607301738E-05 -4.15928742459745E-04 6.10243018564843E-05 -8.62033873470457E-05 4.42545172855023E-04 -6.70558035228282E-05 9.40408829186869E-05 -2.77778842688380E-04 -1.15241416664382E-04 9.30097390020904E-05 2.72930851013201E-04 1.26518512102312E-04 -4.88751812852457E-21 -2.83901767941757E-04 3.29119316230542E-05 8.44231829628023E-22 2.45870818821467E-04 -6.70558035228282E-05 -9.40408829186869E-05 -2.77778842688380E-04 -1.15241416664382E-04 -9.30097390020904E-05 2.72930851013201E-04 4.45559912305171E-05 7.27439607301738E-05 -4.15928742459745E-04 6.10243018564843E-05 8.62033873470457E-05 4.42545172855023E-04 -9.29559689715519E-06 3.04992579720706E-04 9.38616086228236E-05 -1.18590774919040E-05 3.15763677549785E-04 -6.67981001344965E-05 -2.38282181196194E-06 3.69447910246894E-04 -6.07601023254701E-05 -7.59895394601077E-06 3.74526680513698E-04 6.24104065522802E-05 -2.38282181196194E-06 -3.69447910246894E-04 -6.07601023254700E-05 -7.59895394601077E-06 -3.74526680513698E-04 6.24104065522802E-05 Reduced forces (fred) -1.29435514768966E-03 -1.08661243786132E-19 5.14137699940070E-04 2.13798728634569E-04 1.15897180293868E-02 -7.66805443111876E-04 2.72758782313792E-04 1.19990197468918E-02 5.45709236440777E-04 -1.02478779830189E-03 2.76427050774660E-03 3.39794329486121E-03 -1.40355894269914E-03 3.27572871918774E-03 -3.61538708261177E-03 1.54228348102505E-03 -3.57355355091010E-03 2.26932322682325E-03 2.65055258328079E-03 -3.53437008207944E-03 -2.22971740225629E-03 -2.90992577835317E-03 -1.08661243786132E-19 2.31934466243410E-03 -7.56974427330247E-04 -1.08661243786132E-19 -2.00864959530249E-03 1.54228348102505E-03 3.57355355091010E-03 2.26932322682325E-03 2.65055258328079E-03 3.53437008207944E-03 -2.22971740225629E-03 -1.02478779830189E-03 -2.76427050774660E-03 3.39794329486121E-03 -1.40355894269914E-03 -3.27572871918774E-03 -3.61538708261177E-03 2.13798728634569E-04 -1.15897180293868E-02 -7.66805443111876E-04 2.72758782313792E-04 -1.19990197468918E-02 5.45709236440777E-04 5.48049016751247E-05 -1.40390205893820E-02 4.96381618329475E-04 1.74775940758248E-04 -1.42320138595205E-02 -5.09863832010617E-04 5.48049016751247E-05 1.40390205893820E-02 4.96381618329475E-04 1.74775940758248E-04 1.42320138595205E-02 -5.09863832010617E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16953229720610E+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 5.00239578915219E-16 5.00239578915219E-16 8.16953229720610E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14017122775813E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16953229720610E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.37044468247270E-07 0.00000000000000E+00 2.87742730185258E-08 0.00000000000000E+00 5.25448939840245E-07 0.00000000000000E+00 2.87742730185258E-08 0.00000000000000E+00 -1.28821340358456E-06 Total energy (etotal) [Ha]= -9.38514683691595E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.32366E-06 Relative =-8.86897E-08 --- Iteration: ( 8/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851470612579 -9.385E+01 7.649E-08 2.375E-04 ETOT 2 -93.851470598437 1.414E-08 7.934E-08 1.144E-05 ETOT 3 -93.851470578396 2.004E-08 3.247E-08 9.798E-06 ETOT 4 -93.851470568447 9.948E-09 7.708E-08 1.914E-07 ETOT 5 -93.851470569901 -1.454E-09 4.347E-08 1.221E-08 ETOT 6 -93.851470569881 2.012E-11 8.166E-08 4.426E-09 At SCF step 6 nres2 = 4.43E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.27345288E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.49267753E-08 sigma(3 1)= 2.76636751E-08 sigma(3 3)= -1.18054164E-06 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22431332 2 2.00000 4.70534957 3 2.00000 4.70614043 4 2.00000 4.74987475 5 2.00000 4.74933456 6 2.00000 4.73731795 7 2.00000 4.73979272 8 2.00000 4.74322639 9 2.00000 4.74346026 10 2.00000 4.73731795 11 2.00000 4.73979272 12 2.00000 4.74987475 13 2.00000 4.74933456 14 2.00000 4.70534957 15 2.00000 4.70614043 16 2.00000 2.07023319 17 2.00000 2.06954107 18 2.00000 2.07023319 19 2.00000 2.06954107 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30059362417621E+00 2.89610635761200E-18 6.81487995765915E+00 9.10398628183286E-03 -6.95809529410544E+00 -5.68558267656886E-02 8.99451466531936E-03 -6.95805053003084E+00 5.50531948875335E+00 1.49692537585016E-02 -4.69890572040526E+00 1.36179474699847E+00 1.50321294934080E-02 -4.69882447990117E+00 4.08686931168647E+00 3.35321579886667E-03 -2.35424644444986E+00 3.05852910855428E-03 4.14763104969309E-03 -2.35423175381490E+00 5.44591390259033E+00 2.30337579781097E-02 -3.10625649136437E-16 1.36318087920762E+00 2.43497341010998E-02 -1.54636434131505E-16 4.08601770283915E+00 3.35321579886667E-03 2.35424644444986E+00 3.05852910855430E-03 4.14763104969309E-03 2.35423175381490E+00 5.44591390259033E+00 1.49692537585016E-02 4.69890572040526E+00 1.36179474699847E+00 1.50321294934080E-02 4.69882447990117E+00 4.08686931168647E+00 9.10398628183286E-03 6.95809529410544E+00 -5.68558267656886E-02 8.99451466531936E-03 6.95805053003084E+00 5.50531948875335E+00 2.85963689034799E-03 -8.77195921402874E+00 9.07525301191253E-01 2.71081358691513E-03 -8.77187673641885E+00 4.54084258093895E+00 2.85963689034800E-03 8.77195921402874E+00 9.07525301191253E-01 2.71081358691513E-03 8.77187673641885E+00 4.54084258093895E+00 Reduced coordinates (xred) 1.43504070616357E-01 -1.09051299994322E-17 8.34149324975037E-01 3.95825490514491E-04 -1.83107770897511E-01 -6.95922009076552E-03 3.91065855013889E-04 -1.83106592895548E-01 6.73857582796356E-01 6.50837119934861E-04 -1.23655413694875E-01 1.66685279274312E-01 6.53570847539478E-04 -1.23653275786873E-01 5.00237612222805E-01 1.45791991255079E-04 -6.19538538013121E-02 3.74367561449079E-04 1.80331784769257E-04 -6.19534672056552E-02 6.66586269155396E-01 1.00146773817868E-03 -1.03709580040911E-17 1.66854943487588E-01 1.05868409135215E-03 -1.06534962943046E-17 5.00133374297918E-01 1.45791991255067E-04 6.19538538013121E-02 3.74367561449081E-04 1.80331784769244E-04 6.19534672056552E-02 6.66586269155396E-01 6.50837119934836E-04 1.23655413694875E-01 1.66685279274312E-01 6.53570847539453E-04 1.23653275786873E-01 5.00237612222805E-01 3.95825490514454E-04 1.83107770897511E-01 -6.95922009076552E-03 3.91065855013852E-04 1.83106592895548E-01 6.73857582796356E-01 1.24332038710803E-04 -2.30841031948125E-01 1.11082164629423E-01 1.17861460300669E-04 -2.30838861484706E-01 5.55804474508923E-01 1.24332038710757E-04 2.30841031948125E-01 1.11082164629423E-01 1.17861460300623E-04 2.30838861484706E-01 5.55804474508923E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.17256E-04 6.08634E-05 (free atoms) 8.42327160741039E-05 -3.72836424104357E-21 -5.99655140905222E-05 -4.90685521090003E-06 -6.15438923589812E-05 5.65053432598774E-06 -4.27936197042542E-06 -6.82241374528914E-05 2.08038728681602E-05 4.17296970475841E-05 -9.21043020740806E-05 -6.61141983364234E-05 5.11808075632368E-05 -9.97091851158002E-05 8.69264384878504E-05 -6.76498469761927E-05 -1.03366051502066E-05 -1.76657767366926E-05 -1.13834279138999E-04 -9.01169491457363E-06 9.10451225889882E-06 1.15606832458611E-04 -5.64947480136175E-21 -2.73023022163370E-05 2.80012302918531E-05 -2.85178787316901E-22 1.41925472871320E-06 -6.76498469761927E-05 1.03366051502067E-05 -1.76657767366926E-05 -1.13834279138999E-04 9.01169491457365E-06 9.10451225889881E-06 4.17296970475841E-05 9.21043020740806E-05 -6.61141983364234E-05 5.11808075632368E-05 9.97091851158002E-05 8.69264384878504E-05 -4.90685521090003E-06 6.15438923589812E-05 5.65053432598774E-06 -4.27936197042542E-06 6.82241374528914E-05 2.08038728681601E-05 -5.60606410320321E-06 1.13849941832039E-04 4.75934886582394E-05 -1.05544866233850E-05 1.17255528471107E-04 -4.33745907369474E-05 -5.60606410320321E-06 -1.13849941832039E-04 4.75934886582394E-05 -1.05544866233850E-05 -1.17255528471107E-04 -4.33745907369474E-05 Reduced forces (fred) -1.93735246970439E-03 -5.43172784752588E-20 4.89909621563809E-04 1.12857669850701E-04 2.33866790964129E-03 -4.61640523768227E-05 9.84253253197846E-05 2.59251722320987E-03 -1.69964647822686E-04 -9.59783032094435E-04 3.49996347881506E-03 5.40143487106553E-04 -1.17715857395445E-03 3.78894903440041E-03 -7.10176494429544E-04 1.55594648045243E-03 3.92790995707853E-04 1.44326853975421E-04 2.61818842019697E-03 3.42444406753798E-04 -7.43825550890284E-05 -2.65895714654806E-03 -5.43172784752589E-20 2.23055880525512E-04 -6.44028296712621E-04 -5.43172784752588E-20 -1.15951069142326E-05 1.55594648045243E-03 -3.92790995707853E-04 1.44326853975421E-04 2.61818842019697E-03 -3.42444406753799E-04 -7.43825550890284E-05 -9.59783032094435E-04 -3.49996347881506E-03 5.40143487106553E-04 -1.17715857395445E-03 -3.78894903440041E-03 -7.10176494429544E-04 1.12857669850701E-04 -2.33866790964129E-03 -4.61640523768227E-05 9.84253253197846E-05 -2.59251722320987E-03 -1.69964647822686E-04 1.28939474373674E-04 -4.32629778961747E-03 -3.88831954017130E-04 2.42753192337855E-04 -4.45571008190205E-03 3.54364165065694E-04 1.28939474373674E-04 4.32629778961747E-03 -3.88831954017130E-04 2.42753192337855E-04 4.45571008190205E-03 3.54364165065694E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16985610803329E+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 5.00259406609871E-16 5.00259406609871E-16 8.16985610803329E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14045423842109E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.16985610803329E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.27345288351561E-07 0.00000000000000E+00 2.76636751458243E-08 0.00000000000000E+00 4.49267753461650E-08 0.00000000000000E+00 2.76636751458243E-08 0.00000000000000E+00 -1.18054164207289E-06 Total energy (etotal) [Ha]= -9.38514705698807E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.20072E-06 Relative =-2.34490E-08 --- Iteration: ( 9/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851471248183 -9.385E+01 8.526E-08 7.911E-05 ETOT 2 -93.851471239747 8.435E-09 1.024E-07 1.245E-06 ETOT 3 -93.851471237165 2.582E-09 7.989E-08 6.409E-07 ETOT 4 -93.851471237044 1.206E-10 1.114E-07 7.229E-08 ETOT 5 -93.851471237162 -1.176E-10 1.194E-07 2.503E-09 At SCF step 5 nres2 = 2.50E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.34850685E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.35544471E-08 sigma(3 1)= 2.78692009E-08 sigma(3 3)= -9.39554991E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22423949 2 2.00000 4.70598671 3 2.00000 4.70651800 4 2.00000 4.74939727 5 2.00000 4.74877491 6 2.00000 4.73718655 7 2.00000 4.74001991 8 2.00000 4.74333199 9 2.00000 4.74322815 10 2.00000 4.73718655 11 2.00000 4.74001991 12 2.00000 4.74939727 13 2.00000 4.74877491 14 2.00000 4.70598671 15 2.00000 4.70651800 16 2.00000 2.07048362 17 2.00000 2.07067043 18 2.00000 2.07048362 19 2.00000 2.07067043 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30074468186860E+00 2.91378345314707E-18 6.81519006981719E+00 9.09624564923369E-03 -6.95829305774321E+00 -5.68754948712291E-02 8.98690969727545E-03 -6.95826050029807E+00 5.50570411418013E+00 1.50396785786441E-02 -4.69907711677733E+00 1.36166460839109E+00 1.51198249048899E-02 -4.69901006110504E+00 4.08735614925977E+00 3.23849327931265E-03 -2.35424521572411E+00 2.92736363062220E-03 3.95468296491217E-03 -2.35422926621602E+00 5.44635216242786E+00 2.32247212147207E-02 -3.10630117910591E-16 1.36314524655239E+00 2.43922050617015E-02 -1.54621971358580E-16 4.08632693821318E+00 3.23849327931265E-03 2.35424521572411E+00 2.92736363062221E-03 3.95468296491216E-03 2.35422926621602E+00 5.44635216242786E+00 1.50396785786441E-02 4.69907711677733E+00 1.36166460839109E+00 1.51198249048899E-02 4.69901006110504E+00 4.08735614925977E+00 9.09624564923368E-03 6.95829305774321E+00 -5.68754948712291E-02 8.98690969727545E-03 6.95826050029807E+00 5.50570411418013E+00 2.85001841355421E-03 -8.77174322778898E+00 9.07622887412566E-01 2.69308209226156E-03 -8.77165492867311E+00 4.54107264788730E+00 2.85001841355422E-03 8.77174322778898E+00 9.07622887412566E-01 2.69308209226156E-03 8.77165492867311E+00 4.54107264788730E+00 Reduced coordinates (xred) 1.43510638342113E-01 -1.09051645204204E-17 8.34138051081543E-01 3.95488941271048E-04 -1.83112975203769E-01 -6.96121662934896E-03 3.90735204229371E-04 -1.83112118428897E-01 6.73864888959294E-01 6.53899068636707E-04 -1.23659924125719E-01 1.66659513679642E-01 6.57383691516952E-04 -1.23658159502764E-01 5.00267675221443E-01 1.40804055622295E-04 -6.19538214664240E-02 3.58291605757033E-04 1.71942737604869E-04 -6.19534017425268E-02 6.66600568983570E-01 1.00977048759655E-03 -1.03710181857568E-17 1.66840734836729E-01 1.06053065485657E-03 -1.06536139899000E-17 5.00141706013282E-01 1.40804055622283E-04 6.19538214664240E-02 3.58291605757035E-04 1.71942737604856E-04 6.19534017425268E-02 6.66600568983570E-01 6.53899068636683E-04 1.23659924125719E-01 1.66659513679642E-01 6.57383691516927E-04 1.23658159502764E-01 5.00267675221443E-01 3.95488941271011E-04 1.83112975203769E-01 -6.96121662934896E-03 3.90735204229334E-04 1.83112118428897E-01 6.73864888959294E-01 1.23913844067595E-04 -2.30835348099710E-01 1.11087552756049E-01 1.17090525750514E-04 -2.30833024438766E-01 5.55799830895988E-01 1.23913844067549E-04 2.30835348099710E-01 1.11087552756049E-01 1.17090525750467E-04 2.30833024438766E-01 5.55799830895988E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.07108E-05 5.25485E-05 (free atoms) 7.34017784049670E-05 -4.49446844479182E-21 -6.05588062267831E-05 -1.96309502991205E-06 5.10856247854779E-05 -2.82567954960696E-05 1.03381901095987E-06 4.86864893390680E-05 5.05888247084153E-05 3.22328369090991E-05 -5.29357423294759E-05 8.11020882578252E-05 3.50320793902761E-05 -5.59825407894651E-05 -6.62678402466684E-05 -5.17045135377421E-05 -4.56900671574164E-05 6.27256299800430E-05 -8.98590082677273E-05 -4.41907338458925E-05 -6.94272872189531E-05 9.07108368762530E-05 -5.55434259744756E-21 5.76071408309548E-05 2.03967378397535E-05 -1.24884578144861E-21 -7.21690968300895E-05 -5.17045135377421E-05 4.56900671574164E-05 6.27256299800430E-05 -8.98590082677273E-05 4.41907338458926E-05 -6.94272872189531E-05 3.22328369090991E-05 5.29357423294759E-05 8.11020882578252E-05 3.50320793902761E-05 5.59825407894651E-05 -6.62678402466684E-05 -1.96309502991205E-06 -5.10856247854779E-05 -2.82567954960696E-05 1.03381901095987E-06 -4.86864893390680E-05 5.05888247084153E-05 -6.42089541827632E-06 1.17608763566036E-05 8.72070668541379E-05 -1.06058996171640E-05 1.45871669921783E-05 -8.01113057257713E-05 -6.42089541827632E-06 -1.17608763566036E-05 8.72070668541379E-05 -1.06058996171640E-05 -1.45871669921783E-05 -8.01113057257713E-05 Reduced forces (fred) -1.68824090331424E-03 -3.57975110650853E-24 4.94785934176751E-04 4.51511856879772E-05 -1.94125374184816E-03 2.30867578598022E-04 -2.37778372520770E-05 -1.85008659488458E-03 -4.13327812284169E-04 -7.41355248909279E-04 2.01155820852008E-03 -6.62631498250803E-04 -8.05737825976351E-04 2.12733654999968E-03 5.41430673509914E-04 1.18920381136807E-03 1.73622255198182E-03 -5.12489617286655E-04 2.06675719015773E-03 1.67924788614392E-03 5.67244424127944E-04 -2.08634924815382E-03 -3.57975110644132E-24 -4.70669829331769E-04 -4.69124970314332E-04 -3.57975110649008E-24 5.89645936216882E-04 1.18920381136807E-03 -1.73622255198182E-03 -5.12489617286655E-04 2.06675719015773E-03 -1.67924788614392E-03 5.67244424127944E-04 -7.41355248909279E-04 -2.01155820852008E-03 -6.62631498250803E-04 -8.05737825976351E-04 -2.12733654999968E-03 5.41430673509914E-04 4.51511856879772E-05 1.94125374184816E-03 2.30867578598022E-04 -2.37778372520770E-05 1.85008659488458E-03 -4.13327812284169E-04 1.47680594620355E-04 -4.46913301550935E-04 -7.12511238723127E-04 2.43935691194772E-04 -5.54312345702775E-04 6.54536469777942E-04 1.47680594620355E-04 4.46913301550935E-04 -7.12511238723127E-04 2.43935691194772E-04 5.54312345702775E-04 6.54536469777942E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17033830428982E+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 5.00288932614977E-16 5.00288932614977E-16 8.17033830428982E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14087567794931E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17033830428982E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.34850685297943E-07 0.00000000000000E+00 2.78692008549432E-08 0.00000000000000E+00 5.35544471112233E-08 0.00000000000000E+00 2.78692008549432E-08 0.00000000000000E+00 -9.39554991063264E-07 Total energy (etotal) [Ha]= -9.38514712371619E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.67281E-07 Relative =-7.10997E-09 --- Iteration: ( 10/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851471820663 -9.385E+01 1.363E-07 1.980E-05 ETOT 2 -93.851471816234 4.429E-09 1.544E-07 6.336E-07 ETOT 3 -93.851471814943 1.291E-09 1.429E-07 4.605E-07 ETOT 4 -93.851471814687 2.556E-10 1.621E-07 4.590E-08 ETOT 5 -93.851471814769 -8.140E-11 1.812E-07 2.329E-09 At SCF step 5 nres2 = 2.33E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.43904617E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.26338428E-08 sigma(3 1)= 2.79754723E-08 sigma(3 3)= -5.82326695E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22423895 2 2.00000 4.70622063 3 2.00000 4.70564230 4 2.00000 4.74852471 5 2.00000 4.74831970 6 2.00000 4.73680790 7 2.00000 4.73929148 8 2.00000 4.74316041 9 2.00000 4.74303878 10 2.00000 4.73680790 11 2.00000 4.73929148 12 2.00000 4.74852471 13 2.00000 4.74831970 14 2.00000 4.70622063 15 2.00000 4.70564230 16 2.00000 2.07062651 17 2.00000 2.07094204 18 2.00000 2.07062651 19 2.00000 2.07094204 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30097236841239E+00 2.93971521510504E-18 6.81563105959945E+00 9.08729223547184E-03 -6.95840859370022E+00 -5.69164659038926E-02 8.98274151186362E-03 -6.95838898203905E+00 5.50629789215549E+00 1.51431765679929E-02 -4.69927878101310E+00 1.36170603542335E+00 1.52407564077698E-02 -4.69922769648545E+00 4.08784986525342E+00 3.07217563946074E-03 -2.35430512096316E+00 2.87956382940234E-03 3.66909925885523E-03 -2.35428629496332E+00 5.44686449139160E+00 2.35102142801108E-02 -3.10637451143767E-16 1.36322121964290E+00 2.44548216894563E-02 -1.54600810327554E-16 4.08667594891449E+00 3.07217563946074E-03 2.35430512096316E+00 2.87956382940236E-03 3.66909925885522E-03 2.35428629496332E+00 5.44686449139160E+00 1.51431765679929E-02 4.69927878101310E+00 1.36170603542335E+00 1.52407564077698E-02 4.69922769648545E+00 4.08784986525342E+00 9.08729223547183E-03 6.95840859370022E+00 -5.69164659038926E-02 8.98274151186362E-03 6.95838898203905E+00 5.50629789215549E+00 2.83271694227219E-03 -8.77152919848558E+00 9.07855167198332E-01 2.66307889793260E-03 -8.77143175434365E+00 4.54134161578607E+00 2.83271694227220E-03 8.77152919848558E+00 9.07855167198332E-01 2.66307889793260E-03 8.77143175434365E+00 4.54134161578607E+00 Reduced coordinates (xred) 1.43520537757060E-01 -1.09051927065864E-17 8.34117755998918E-01 3.95099662411838E-04 -1.83116015623690E-01 -6.96561102031451E-03 3.90553978776683E-04 -1.83115499527343E-01 6.73877561960672E-01 6.58398981217091E-04 -1.23665231079292E-01 1.66649745660420E-01 6.62641582946516E-04 -1.23663886749617E-01 5.00283557993242E-01 1.33572853889604E-04 -6.19553979200830E-02 3.52409820695002E-04 1.59526054732828E-04 -6.19549024990348E-02 6.66603920761044E-01 1.02218322957003E-03 -1.03713335868957E-17 1.66835178535246E-01 1.06325311693287E-03 -1.06536195086075E-17 5.00139890524478E-01 1.33572853889591E-04 6.19553979200830E-02 3.52409820695004E-04 1.59526054732815E-04 6.19549024990348E-02 6.66603920761044E-01 6.58398981217066E-04 1.23665231079292E-01 1.66649745660420E-01 6.62641582946491E-04 1.23663886749617E-01 5.00283557993242E-01 3.95099662411800E-04 1.83116015623690E-01 -6.96561102031451E-03 3.90553978776646E-04 1.83115499527343E-01 6.73877561960672E-01 1.23161606185768E-04 -2.30829715749620E-01 1.11106089548221E-01 1.15786039040559E-04 -2.30827151430096E-01 5.55783264184871E-01 1.23161606185722E-04 2.30829715749620E-01 1.11106089548221E-01 1.15786039040512E-04 2.30827151430096E-01 5.55783264184871E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.48002E-04 6.61911E-05 (free atoms) 5.26510340340023E-05 -3.57882707953448E-21 -6.12954888014924E-05 2.31504929462109E-06 1.06270487030377E-04 -3.63211320187276E-05 7.54538708106766E-06 1.08287260735405E-04 5.14730989780742E-05 1.75155415612932E-05 -2.35546556227430E-07 1.48002458052711E-04 1.21547181889020E-05 9.12862191736397E-07 -1.40974567301151E-04 -2.56488957462863E-05 -5.44979820806030E-05 8.31728291356411E-05 -5.21659730803707E-05 -5.21079353494613E-05 -8.57509985145117E-05 5.13624400609756E-05 -3.49992345531109E-21 8.30638604766900E-05 6.62381547727669E-06 -7.60472785576994E-22 -8.36753517074647E-05 -2.56488957462863E-05 5.44979820806030E-05 8.31728291356411E-05 -5.21659730803707E-05 5.21079353494613E-05 -8.57509985145117E-05 1.75155415612932E-05 2.35546556227428E-07 1.48002458052711E-04 1.21547181889020E-05 -9.12862191736399E-07 -1.40974567301151E-04 2.31504929462109E-06 -1.06270487030377E-04 -3.63211320187276E-05 7.54538708106766E-06 -1.08287260735405E-04 5.14730989780742E-05 -7.08284931674638E-06 -5.27180951370303E-05 9.28897544621707E-05 -9.95162276860791E-06 -4.98451488145741E-05 -8.15379527780731E-05 -7.08284931674638E-06 5.27180951370303E-05 9.28897544621707E-05 -9.95162276860791E-06 4.98451488145741E-05 -8.15379527780731E-05 Reduced forces (fred) -1.21097378278205E-03 1.34854804493855E-20 5.00849471533518E-04 -5.32461337762851E-05 -4.03827850715434E-03 2.96782359236785E-04 -1.73543902864556E-04 -4.11491590794537E-03 -4.20590078086354E-04 -4.02857455909744E-04 8.95076913664231E-06 -1.20933782160421E-03 -2.79558518344745E-04 -3.46887632859831E-05 1.15191246391902E-03 5.89924602164584E-04 2.07092331906291E-03 -6.79610658680630E-04 1.19981738084852E-03 1.98010154327953E-03 7.00677050289205E-04 -1.18133612140244E-03 1.34854804493855E-20 -6.78720268599459E-04 -1.52347755977364E-04 1.34854804493855E-20 6.83716803675192E-04 5.89924602164584E-04 -2.07092331906291E-03 -6.79610658680630E-04 1.19981738084852E-03 -1.98010154327953E-03 7.00677050289205E-04 -4.02857455909744E-04 -8.95076913664229E-06 -1.20933782160421E-03 -2.79558518344745E-04 3.46887632859831E-05 1.15191246391902E-03 -5.32461337762851E-05 4.03827850715434E-03 2.96782359236785E-04 -1.73543902864556E-04 4.11491590794537E-03 -4.20590078086354E-04 1.62905534285167E-04 2.00328761520715E-03 -7.59008294785369E-04 2.28887323677982E-04 1.89411565495382E-03 6.66251976406925E-04 1.62905534285167E-04 -2.00328761520715E-03 -7.59008294785369E-04 2.28887323677982E-04 -1.89411565495382E-03 6.66251976406925E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17106578847159E+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 5.00333478173709E-16 5.00333478173709E-16 8.17106578847159E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14151149912417E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17106578847159E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.43904617286869E-07 0.00000000000000E+00 2.79754722739235E-08 0.00000000000000E+00 9.26338428103085E-08 0.00000000000000E+00 2.79754722739235E-08 0.00000000000000E+00 -5.82326695365465E-07 Total energy (etotal) [Ha]= -9.38514718147687E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.77607E-07 Relative =-6.15448E-09 --- Iteration: ( 11/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472254852 -9.385E+01 2.302E-07 3.211E-05 ETOT 2 -93.851472256359 -1.507E-09 3.129E-07 1.740E-06 ETOT 3 -93.851472253442 2.917E-09 1.828E-07 1.583E-06 ETOT 4 -93.851472251666 1.776E-09 3.417E-07 2.062E-08 ETOT 5 -93.851472251916 -2.500E-10 2.282E-07 1.686E-09 At SCF step 5 nres2 = 1.69E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.50905222E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.54692041E-08 sigma(3 1)= 2.74877250E-08 sigma(3 3)= -1.94570497E-07 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22417200 2 2.00000 4.70641296 3 2.00000 4.70508001 4 2.00000 4.74815656 5 2.00000 4.74706069 6 2.00000 4.73639535 7 2.00000 4.73874380 8 2.00000 4.74344484 9 2.00000 4.74267487 10 2.00000 4.73639535 11 2.00000 4.73874380 12 2.00000 4.74815656 13 2.00000 4.74706069 14 2.00000 4.70641296 15 2.00000 4.70508001 16 2.00000 2.07040744 17 2.00000 2.07076715 18 2.00000 2.07040744 19 2.00000 2.07076715 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30114415162437E+00 2.97219775836500E-18 6.81604436596064E+00 9.07582525007960E-03 -6.95827102338490E+00 -5.69615823000129E-02 8.98243893432237E-03 -6.95825966428434E+00 5.50696695755951E+00 1.52519279352423E-02 -4.69933087530848E+00 1.36192164080593E+00 1.53585489456092E-02 -4.69929210928651E+00 4.08823420170288E+00 2.91208767067422E-03 -2.35435583375527E+00 2.90757274972361E-03 3.37592476111487E-03 -2.35433144586364E+00 5.44736627755827E+00 2.38380530911419E-02 -3.10647788039425E-16 1.36338756934584E+00 2.45390712814523E-02 -1.54579616397327E-16 4.08700697218760E+00 2.91208767067422E-03 2.35435583375527E+00 2.90757274972363E-03 3.37592476111486E-03 2.35433144586364E+00 5.44736627755827E+00 1.52519279352423E-02 4.69933087530848E+00 1.36192164080593E+00 1.53585489456092E-02 4.69929210928651E+00 4.08823420170288E+00 9.07582525007960E-03 6.95827102338490E+00 -5.69615823000129E-02 8.98243893432237E-03 6.95825966428434E+00 5.50696695755951E+00 2.81371974973602E-03 -8.77119575000760E+00 9.08219094000872E-01 2.62862840734065E-03 -8.77108477957997E+00 4.54155157463119E+00 2.81371974973603E-03 8.77119575000760E+00 9.08219094000872E-01 2.62862840734065E-03 8.77108477957997E+00 4.54155157463119E+00 Reduced coordinates (xred) 1.43528006592364E-01 -1.09050038953326E-17 8.34085232366971E-01 3.94601097829566E-04 -1.83112395352234E-01 -6.97043799274046E-03 3.90540823231411E-04 -1.83112096428535E-01 6.73892299963907E-01 6.63127301532282E-04 -1.23666601981802E-01 1.66659526735214E-01 6.67762997635183E-04 -1.23665581823329E-01 5.00280748043128E-01 1.26612507420624E-04 -6.19567324672438E-02 3.55802187070314E-04 1.46779337439769E-04 -6.19560906806222E-02 6.66598913307517E-01 1.03643709091921E-03 -1.03718736626121E-17 1.66838913675966E-01 1.06691614267183E-03 -1.06535951770118E-17 5.00130570908054E-01 1.26612507420612E-04 6.19567324672438E-02 3.55802187070316E-04 1.46779337439756E-04 6.19560906806222E-02 6.66598913307517E-01 6.63127301532257E-04 1.23666601981802E-01 1.66659526735214E-01 6.67762997635158E-04 1.23665581823329E-01 5.00280748043128E-01 3.94601097829529E-04 1.83112395352234E-01 -6.97043799274046E-03 3.90540823231374E-04 1.83112096428535E-01 6.73892299963907E-01 1.22335641292891E-04 -2.30820940789674E-01 1.11139554466951E-01 1.14288191623518E-04 -2.30818020515262E-01 5.55753586251629E-01 1.22335641292845E-04 2.30820940789674E-01 1.11139554466951E-01 1.14288191623471E-04 2.30818020515262E-01 5.55753586251629E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.14092E-04 5.03627E-05 (free atoms) 3.16611507139935E-05 2.09997582513778E-22 -6.03438601882029E-05 6.99287745930314E-06 8.53729777179681E-05 -2.13102045083522E-05 1.30190075169319E-05 9.11814417275568E-05 2.84289328466249E-05 1.45449271378922E-06 3.79312507949597E-05 1.14091561222548E-04 -1.04902206483062E-05 4.21075331335028E-05 -1.13661182497545E-04 2.55215653869978E-06 -3.11664977753625E-05 4.94043296625677E-05 -1.18619815936333E-05 -3.01215319251684E-05 -4.65285246900363E-05 8.03827492054755E-06 1.65648154386873E-21 5.23110935660631E-05 -1.02830674939762E-05 2.77834021107019E-21 -4.32055368828709E-05 2.55215653869978E-06 3.11664977753625E-05 4.94043296625677E-05 -1.18619815936333E-05 3.01215319251684E-05 -4.65285246900363E-05 1.45449271378922E-06 -3.79312507949597E-05 1.14091561222548E-04 -1.04902206483062E-05 -4.21075331335028E-05 -1.13661182497545E-04 6.99287745930314E-06 -8.53729777179681E-05 -2.13102045083522E-05 1.30190075169319E-05 -9.11814417275568E-05 2.84289328466249E-05 -7.59080075502310E-06 -6.78224989911712E-05 6.01360529145181E-05 -8.78371030204374E-06 -6.50648837230867E-05 -4.49418131978193E-05 -7.59080075502310E-06 6.78224989911712E-05 6.01360529145181E-05 -8.78371030204374E-06 6.50648837230867E-05 -4.49418131978194E-05 Reduced forces (fred) -7.28206466421849E-04 -8.16499892060302E-20 4.93122779657553E-04 -1.60836181563972E-04 -3.24417315328279E-03 1.74144432415412E-04 -2.99437172889433E-04 -3.46489478564716E-03 -2.32317825613123E-04 -3.34533324171522E-05 -1.44138753020847E-03 -9.32342538744839E-04 2.41275074911043E-04 -1.60008625907311E-03 9.28825535481926E-04 -5.86996003900949E-05 1.18432691546378E-03 -4.03726249768263E-04 2.72825576653567E-04 1.14461821315640E-03 3.80225516845562E-04 -1.84880323172594E-04 -8.16499892060302E-20 -4.27479975357400E-04 2.36510552361454E-04 -8.16499892060302E-20 3.53070459493797E-04 -5.86996003900949E-05 -1.18432691546378E-03 -4.03726249768263E-04 2.72825576653567E-04 -1.14461821315640E-03 3.80225516845562E-04 -3.34533324171522E-05 1.44138753020847E-03 -9.32342538744839E-04 2.41275074911043E-04 1.60008625907311E-03 9.28825535481926E-04 -1.60836181563972E-04 3.24417315328279E-03 1.74144432415412E-04 -2.99437172889433E-04 3.46489478564716E-03 -2.32317825613123E-04 1.74588417365531E-04 2.57725496166451E-03 -4.91424603569500E-04 2.02025336947006E-04 2.47246558147730E-03 3.67259101055849E-04 1.74588417365531E-04 -2.57725496166451E-03 -4.91424603569500E-04 2.02025336947006E-04 -2.47246558147730E-03 3.67259101055849E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17187992481061E+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 5.00383329646792E-16 5.00383329646792E-16 8.17187992481061E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14222305428448E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17187992481061E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.50905222102819E-07 0.00000000000000E+00 2.74877250230068E-08 0.00000000000000E+00 7.54692041391261E-08 0.00000000000000E+00 2.74877250230068E-08 0.00000000000000E+00 -1.94570496925395E-07 Total energy (etotal) [Ha]= -9.38514722519159E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.37147E-07 Relative =-4.65786E-09 --- Iteration: ( 12/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472404247 -9.385E+01 2.866E-07 1.860E-05 ETOT 2 -93.851472401808 2.439E-09 3.343E-07 1.061E-06 ETOT 3 -93.851472399408 2.400E-09 4.018E-07 8.127E-07 ETOT 4 -93.851472398944 4.637E-10 3.884E-07 2.609E-08 ETOT 5 -93.851472399109 -1.641E-10 4.843E-07 1.379E-09 At SCF step 5 nres2 = 1.38E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.53522631E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.18120334E-08 sigma(3 1)= 2.66695625E-08 sigma(3 3)= -2.02116391E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22420629 2 2.00000 4.70536698 3 2.00000 4.70477574 4 2.00000 4.74845199 5 2.00000 4.74735688 6 2.00000 4.73586151 7 2.00000 4.73871208 8 2.00000 4.74186607 9 2.00000 4.74276621 10 2.00000 4.73586151 11 2.00000 4.73871208 12 2.00000 4.74845199 13 2.00000 4.74735688 14 2.00000 4.70536698 15 2.00000 4.70477574 16 2.00000 2.07043631 17 2.00000 2.07048195 18 2.00000 2.07043631 19 2.00000 2.07048195 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30117231972286E+00 2.99023729770234E-18 6.81614650765044E+00 9.07401788419187E-03 -6.95802465989807E+00 -5.69773621005242E-02 8.99212491508312E-03 -6.95800936302840E+00 5.50727666283377E+00 1.52936506666777E-02 -4.69921085926943E+00 1.36212064591383E+00 1.53907762961665E-02 -4.69917188526056E+00 4.08831344244398E+00 2.86570756637418E-03 -2.35435227541250E+00 2.95746838469316E-03 3.26373382309676E-03 -2.35432513351036E+00 5.44757230900146E+00 2.39891578375075E-02 -3.10652654286332E-16 1.36350466055516E+00 2.45783011123586E-02 -1.54569950720672E-16 4.08713912337246E+00 2.86570756637418E-03 2.35435227541250E+00 2.95746838469317E-03 3.26373382309674E-03 2.35432513351036E+00 5.44757230900146E+00 1.52936506666778E-02 4.69921085926943E+00 1.36212064591383E+00 1.53907762961665E-02 4.69917188526056E+00 4.08831344244398E+00 9.07401788419187E-03 6.95802465989807E+00 -5.69773621005242E-02 8.99212491508312E-03 6.95800936302840E+00 5.50727666283377E+00 2.80150653633771E-03 -8.77096885233621E+00 9.08460564596522E-01 2.60833262830702E-03 -8.77084795447750E+00 4.54159305091103E+00 2.80150653633772E-03 8.77096885233621E+00 9.08460564596522E-01 2.60833262830702E-03 8.77084795447750E+00 4.54159305091103E+00 Reduced coordinates (xred) 1.43529231292298E-01 -1.09046937594204E-17 8.34059311066695E-01 3.94522516704013E-04 -1.83105912102581E-01 -6.97204781713855E-03 3.90961952829705E-04 -1.83105509553379E-01 6.73899156084922E-01 6.64941333333824E-04 -1.23663443664985E-01 1.66676201317777E-01 6.69164186789851E-04 -1.23662418033173E-01 5.00267400268211E-01 1.24595981146710E-04 -6.19566388266447E-02 3.61891288673164E-04 1.41901470569416E-04 -6.19559245660621E-02 6.66593419306939E-01 1.04300686250032E-03 -1.03721903998658E-17 1.66845556582802E-01 1.06862178749384E-03 -1.06535537625282E-17 5.00123704449076E-01 1.24595981146697E-04 6.19566388266447E-02 3.61891288673166E-04 1.41901470569403E-04 6.19559245660621E-02 6.66593419306939E-01 6.64941333333800E-04 1.23663443664985E-01 1.66676201317777E-01 6.69164186789826E-04 1.23662418033173E-01 5.00267400268211E-01 3.94522516703976E-04 1.83105912102581E-01 -6.97204781713855E-03 3.90961952829668E-04 1.83105509553379E-01 6.73899156084922E-01 1.21804632014704E-04 -2.30814969798321E-01 1.11163982726630E-01 1.13405766448143E-04 -2.30811788275724E-01 5.55733062212870E-01 1.21804632014658E-04 2.30814969798321E-01 1.11163982726630E-01 1.13405766448096E-04 2.30811788275724E-01 5.55733062212870E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.79225E-05 2.16873E-05 (free atoms) 2.44916100003091E-05 -1.13015288672096E-21 -5.79224893181089E-05 8.66339103923665E-06 2.77258538331215E-05 -2.66433476522556E-07 1.31609618148346E-05 3.32750096185624E-05 4.06355412018311E-06 -5.07374342007829E-06 3.38900638502721E-05 3.58647384459257E-05 -1.71141477464193E-05 3.72985580192696E-05 -3.65034314865300E-05 1.32683195874076E-05 -1.71566469911777E-06 8.53186654185730E-06 3.86884434585592E-06 -1.09666977690556E-06 -3.26101876137925E-06 -9.92700120359777E-06 9.77379215377124E-22 1.26314849689702E-05 -1.77321782810388E-05 1.45530847161044E-21 -2.79625341166656E-06 1.32683195874076E-05 1.71566469911777E-06 8.53186654185730E-06 3.86884434585592E-06 1.09666977690556E-06 -3.26101876137925E-06 -5.07374342007829E-06 -3.38900638502721E-05 3.58647384459257E-05 -1.71141477464193E-05 -3.72985580192696E-05 -3.65034314865300E-05 8.66339103923665E-06 -2.77258538331215E-05 -2.66433476522553E-07 1.31609618148346E-05 -3.32750096185624E-05 4.06355412018311E-06 -7.50308920843724E-06 -3.79525668887126E-05 1.99266129604072E-05 -7.68675167023616E-06 -3.56243887585023E-05 -4.31225946353895E-06 -7.50308920843724E-06 3.79525668887126E-05 1.99266129604072E-05 -7.68675167023616E-06 3.56243887585023E-05 -4.31225946353895E-06 Reduced forces (fred) -5.63307030007108E-04 -1.40419767110066E-20 4.73357431589751E-04 -1.99257993902443E-04 -1.05358244565862E-03 2.17736267244327E-06 -3.02702121741195E-04 -1.26445036550537E-03 -3.32084059939472E-05 1.16696098661801E-04 -1.28782242631034E-03 -2.93095836785694E-04 3.93625398167644E-04 -1.41734520473224E-03 2.98315400047458E-04 -3.05171350510375E-04 6.51952585664753E-05 -6.97246005906288E-05 -8.89834199546861E-05 4.16734515224112E-05 2.66498813055998E-05 2.28321027682749E-04 -1.40419767110066E-20 -1.03227733346173E-04 4.07840100463891E-04 -1.40419767110066E-20 2.28516997215232E-05 -3.05171350510375E-04 -6.51952585664753E-05 -6.97246005906288E-05 -8.89834199546861E-05 -4.16734515224112E-05 2.66498813055998E-05 1.16696098661801E-04 1.28782242631034E-03 -2.93095836785694E-04 3.93625398167644E-04 1.41734520473224E-03 2.98315400047458E-04 -1.99257993902443E-04 1.05358244565862E-03 2.17736267244327E-06 -3.02702121741195E-04 1.26445036550537E-03 -3.32084059939472E-05 1.72571051794056E-04 1.44219754177108E-03 -1.62845389455188E-04 1.76795288415432E-04 1.35372677282309E-03 3.52408898174068E-05 1.72571051794056E-04 -1.44219754177108E-03 -1.62845389455188E-04 1.76795288415432E-04 -1.35372677282309E-03 3.52408898174068E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17225635780403E+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 5.00406379519815E-16 5.00406379519815E-16 8.17225635780403E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14255205672072E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17225635780403E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.53522631296635E-07 0.00000000000000E+00 2.66695625232078E-08 0.00000000000000E+00 2.18120334417686E-08 0.00000000000000E+00 2.66695625232078E-08 0.00000000000000E+00 -2.02116391379942E-08 Total energy (etotal) [Ha]= -9.38514723991085E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.47193E-07 Relative =-1.56836E-09 --- Iteration: ( 13/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472427514 -9.385E+01 5.701E-07 2.368E-06 ETOT 2 -93.851472427302 2.117E-10 7.926E-07 1.228E-07 ETOT 3 -93.851472426971 3.316E-10 4.719E-07 9.308E-08 ETOT 4 -93.851472426952 1.899E-11 8.122E-07 4.376E-09 At SCF step 4 nres2 = 4.38E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.54148020E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.89959446E-09 sigma(3 1)= 2.59855851E-08 sigma(3 3)= -8.60739314E-10 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22422095 2 2.00000 4.70501039 3 2.00000 4.70511839 4 2.00000 4.74859088 5 2.00000 4.74759082 6 2.00000 4.73589609 7 2.00000 4.73875309 8 2.00000 4.74192719 9 2.00000 4.74284030 10 2.00000 4.73589609 11 2.00000 4.73875309 12 2.00000 4.74859088 13 2.00000 4.74759082 14 2.00000 4.70501039 15 2.00000 4.70511839 16 2.00000 2.07098481 17 2.00000 2.07034147 18 2.00000 2.07098481 19 2.00000 2.07034147 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30116897089041E+00 2.99219759497969E-18 6.81606874308461E+00 9.08227610479076E-03 -6.95790654191948E+00 -5.69702095977396E-02 9.00738951394569E-03 -6.95788345613952E+00 5.50730706448053E+00 1.52896756374721E-02 -4.69910851683808E+00 1.36219004835609E+00 1.53707188040803E-02 -4.69906484449314E+00 4.08827497750211E+00 2.88493416744706E-03 -2.35432978208732E+00 2.97650421349993E-03 3.26659762437953E-03 -2.35430167470565E+00 5.44759090767784E+00 2.39968231457898E-02 -3.10653041838654E-16 1.36353603980866E+00 2.45684483312930E-02 -1.54568429456045E-16 4.08715085822229E+00 2.88493416744706E-03 2.35432978208732E+00 2.97650421349995E-03 3.26659762437951E-03 2.35430167470565E+00 5.44759090767784E+00 1.52896756374721E-02 4.69910851683808E+00 1.36219004835609E+00 1.53707188040803E-02 4.69906484449314E+00 4.08827497750211E+00 9.08227610479076E-03 6.95790654191948E+00 -5.69702095977396E-02 9.00738951394568E-03 6.95788345613952E+00 5.50730706448053E+00 2.79274960485096E-03 -8.77092070478763E+00 9.08526196061621E-01 2.59827701188542E-03 -8.77079528227200E+00 4.54157871304131E+00 2.79274960485097E-03 8.77092070478763E+00 9.08526196061621E-01 2.59827701188542E-03 8.77079528227200E+00 4.54157871304131E+00 Reduced coordinates (xred) 1.43529085690887E-01 -1.09045168645886E-17 8.34045612591347E-01 3.94881569773530E-04 -1.83102803734723E-01 -6.97113763877636E-03 3.91625631041121E-04 -1.83102196214198E-01 6.73899496536563E-01 6.64768505977057E-04 -1.23660750443107E-01 1.66683857832226E-01 6.68292121916536E-04 -1.23659601170872E-01 5.00260184657339E-01 1.25431920323791E-04 -6.19560468970347E-02 3.64218785593674E-04 1.42025983668667E-04 -6.19553072290962E-02 6.66592352131272E-01 1.04334013677347E-03 -1.03722511624300E-17 1.66848559555157E-01 1.06819340570838E-03 -1.06535326385200E-17 5.00122632236919E-01 1.25431920323779E-04 6.19560468970347E-02 3.64218785593676E-04 1.42025983668653E-04 6.19553072290962E-02 6.66592352131272E-01 6.64768505977034E-04 1.23660750443107E-01 1.66683857832226E-01 6.68292121916511E-04 1.23659601170872E-01 5.00260184657339E-01 3.94881569773493E-04 1.83102803734723E-01 -6.97113763877636E-03 3.91625631041084E-04 1.83102196214198E-01 6.73899496536563E-01 1.21423895863106E-04 -2.30813702757569E-01 1.11171456203151E-01 1.12968565734160E-04 -2.30810402165053E-01 5.55728520739090E-01 1.21423895863060E-04 2.30813702757569E-01 1.11171456203151E-01 1.12968565734113E-04 2.30810402165053E-01 5.55728520739090E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.68129E-05 1.20934E-05 (free atoms) 2.52604306742604E-05 -1.27288495523240E-21 -5.68128907762456E-05 7.88659962786692E-06 -2.05777074671377E-06 6.48975952023207E-06 1.03781802717692E-05 1.75723501786279E-06 -2.09344019497557E-06 -4.62629017760576E-06 1.53484044333725E-05 -3.37940400760777E-06 -1.37168531749299E-05 1.74580696379868E-05 4.66876962416017E-06 1.16833240290801E-05 1.08690781598607E-05 -4.31781395361541E-06 2.87285588453659E-06 1.06978408561318E-05 9.72477366822115E-06 -9.09258765632371E-06 8.30630741747604E-22 -4.59905127289441E-07 -1.69444005876787E-05 1.31141562044199E-21 7.00617883079565E-06 1.16833240290801E-05 -1.08690781598607E-05 -4.31781395361540E-06 2.87285588453659E-06 -1.06978408561318E-05 9.72477366822115E-06 -4.62629017760576E-06 -1.53484044333725E-05 -3.37940400760777E-06 -1.37168531749299E-05 -1.74580696379868E-05 4.66876962416017E-06 7.88659962786692E-06 2.05777074671377E-06 6.48975952023207E-06 1.03781802717692E-05 -1.75723501786279E-06 -2.09344019497557E-06 -7.12119672955800E-06 -1.25800244353012E-05 2.09388578390286E-06 -6.96834094628819E-06 -1.11194303564748E-05 1.19467780960522E-05 -7.12119672955800E-06 1.25800244353012E-05 2.09388578390286E-06 -6.96834094628819E-06 1.11194303564748E-05 1.19467780960522E-05 Reduced forces (fred) -5.80989905507988E-04 -1.04070722847702E-20 4.64291836295507E-04 -1.81391791440939E-04 7.81952883751234E-05 -5.30362444789491E-05 -2.38698146250692E-04 -6.67749306787861E-05 1.71082157415308E-05 1.06404674084933E-04 -5.83239368468155E-04 2.76174943897177E-05 3.15487623023387E-04 -6.63406646243499E-04 -3.81545735910405E-05 -2.68716452668843E-04 -4.13024970074709E-04 3.52864594974046E-05 -6.60756853443416E-05 -4.06517952533009E-04 -7.94737420026591E-05 2.09129516095445E-04 -1.04070722847702E-20 3.75848144942863E-06 3.89721213516610E-04 -1.04070722847702E-20 -5.72565766381477E-05 -2.68716452668843E-04 4.13024970074708E-04 3.52864594974046E-05 -6.60756853443416E-05 4.06517952533009E-04 -7.94737420026591E-05 1.06404674084933E-04 5.83239368468155E-04 2.76174943897177E-05 3.15487623023387E-04 6.63406646243499E-04 -3.81545735910405E-05 -1.81391791440939E-04 -7.81952883751234E-05 -5.30362444789491E-05 -2.38698146250692E-04 6.67749306787861E-05 1.71082157415308E-05 1.63787524779834E-04 4.78040928541444E-04 -1.71118572267370E-05 1.60271841764628E-04 4.22538353546042E-04 -9.76326228826615E-05 1.63787524779834E-04 -4.78040928541444E-04 -1.71118572267370E-05 1.60271841764628E-04 -4.22538353546042E-04 -9.76326228826615E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229734223690E+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 5.00408889092542E-16 5.00408889092542E-16 8.17229734223690E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14258787711505E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229734223690E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.54148019931949E-07 0.00000000000000E+00 2.59855850754684E-08 0.00000000000000E+00 -3.89959445909872E-09 0.00000000000000E+00 2.59855850754684E-08 0.00000000000000E+00 -8.60739313835292E-10 Total energy (etotal) [Ha]= -9.38514724269516E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.78431E-08 Relative =-2.96672E-10 --- Iteration: ( 14/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472438630 -9.385E+01 1.109E-06 1.457E-06 ETOT 2 -93.851472438668 -3.769E-11 3.141E-06 4.066E-08 ETOT 3 -93.851472438643 2.524E-11 6.770E-07 3.749E-08 ETOT 4 -93.851472438610 3.325E-11 2.684E-06 1.136E-09 At SCF step 4 nres2 = 1.14E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55651418E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.35436815E-09 sigma(3 1)= 2.53652371E-08 sigma(3 3)= 1.67302647E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22418023 2 2.00000 4.70494511 3 2.00000 4.70505098 4 2.00000 4.74862180 5 2.00000 4.74798613 6 2.00000 4.73603484 7 2.00000 4.73878833 8 2.00000 4.74195142 9 2.00000 4.74287477 10 2.00000 4.73603484 11 2.00000 4.73878833 12 2.00000 4.74862180 13 2.00000 4.74798613 14 2.00000 4.70494511 15 2.00000 4.70505098 16 2.00000 2.07032801 17 2.00000 2.07029872 18 2.00000 2.07032801 19 2.00000 2.07029872 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30120026702941E+00 2.98947839828867E-18 6.81596510222999E+00 9.09536487924937E-03 -6.95787739516367E+00 -5.69599664767565E-02 9.02554618233449E-03 -6.95784690983297E+00 5.50730148955673E+00 1.52804838949876E-02 -4.69906106395626E+00 1.36220658199418E+00 1.53447744154521E-02 -4.69901298342074E+00 4.08825749551178E+00 2.90835856996686E-03 -2.35431110140959E+00 2.98002931820204E-03 3.27625160277680E-03 -2.35428302406495E+00 5.44759499853816E+00 2.39804918737465E-02 -3.10652693833125E-16 1.36354493181706E+00 2.45413333450675E-02 -1.54567496135420E-16 4.08715344520734E+00 2.90835856996687E-03 2.35431110140959E+00 2.98002931820206E-03 3.27625160277678E-03 2.35428302406495E+00 5.44759499853816E+00 1.52804838949876E-02 4.69906106395626E+00 1.36220658199418E+00 1.53447744154521E-02 4.69901298342074E+00 4.08825749551178E+00 9.09536487924937E-03 6.95787739516367E+00 -5.69599664767565E-02 9.02554618233449E-03 6.95784690983297E+00 5.50730148955673E+00 2.78112113981472E-03 -8.77093734175595E+00 9.08541567486284E-01 2.58679284390853E-03 -8.77080904568169E+00 4.54158553077304E+00 2.78112113981473E-03 8.77093734175595E+00 9.08541567486284E-01 2.58679284390853E-03 8.77080904568169E+00 4.54158553077304E+00 Reduced coordinates (xred) 1.43530446392583E-01 -1.09044214178688E-17 8.34033305493827E-01 3.95450646923905E-04 -1.83102036714833E-01 -6.96988737602016E-03 3.92415051405851E-04 -1.83101234469289E-01 6.73899117262688E-01 6.64368864999469E-04 -1.23659501683059E-01 1.66685955885300E-01 6.67164105019659E-04 -1.23658236405809E-01 5.00258270332992E-01 1.26450372607261E-04 -6.19555553002524E-02 3.64650297566136E-04 1.42445721859853E-04 -6.19548164227617E-02 6.66593152323495E-01 1.04263008146723E-03 -1.03722563327709E-17 1.66849722616781E-01 1.06701449326379E-03 -1.06535122460600E-17 5.00123173584250E-01 1.26450372607249E-04 6.19555553002524E-02 3.64650297566139E-04 1.42445721859839E-04 6.19548164227617E-02 6.66593152323495E-01 6.64368864999446E-04 1.23659501683059E-01 1.66685955885300E-01 6.67164105019634E-04 1.23658236405809E-01 5.00258270332992E-01 3.95450646923867E-04 1.83102036714833E-01 -6.96988737602016E-03 3.92415051405814E-04 1.83101234469289E-01 6.73899117262688E-01 1.20918310426748E-04 -2.30814140572525E-01 1.11173387091024E-01 1.12469254082991E-04 -2.30810764360044E-01 5.55729604773696E-01 1.20918310426702E-04 2.30814140572525E-01 1.11173387091024E-01 1.12469254082944E-04 2.30810764360044E-01 5.55729604773696E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.56134E-05 1.14110E-05 (free atoms) 2.53991495912932E-05 -1.60458873765310E-21 -5.56134348903895E-05 6.63497631031912E-06 -9.47642082607179E-06 6.49782740347265E-06 7.39046935972790E-06 -7.43136061332490E-06 -1.07124209004772E-06 -3.41023487864890E-06 4.18910215631431E-06 -1.27733444453354E-05 -9.50367585746092E-06 4.94423314614106E-06 1.61531347696505E-05 8.62787299787661E-06 1.14088928887912E-05 -5.01121986020099E-06 3.51029932231379E-07 1.12956288492725E-05 9.73782244598597E-06 -5.98001073838648E-06 3.16830675230585E-22 -2.32580275181486E-06 -1.45154764718310E-05 8.39477214715322E-22 6.47901606361612E-06 8.62787299787661E-06 -1.14088928887912E-05 -5.01121986020099E-06 3.51029932231379E-07 -1.12956288492725E-05 9.73782244598597E-06 -3.41023487864890E-06 -4.18910215631431E-06 -1.27733444453354E-05 -9.50367585746092E-06 -4.94423314614106E-06 1.61531347696505E-05 6.63497631031912E-06 9.47642082607179E-06 6.49782740347264E-06 7.39046935972790E-06 7.43136061332490E-06 -1.07124209004772E-06 -6.45362842026162E-06 1.10939154981340E-06 -4.64500973824638E-06 -6.08864063432140E-06 1.61472541545055E-06 1.68421423040155E-05 -6.45362842026162E-06 -1.10939154981340E-06 -4.64500973824638E-06 -6.08864063432140E-06 -1.61472541545055E-06 1.68421423040155E-05 Reduced forces (fred) -5.84180440599743E-04 1.87489625953820E-21 4.54489321866583E-04 -1.52604455137340E-04 3.60103991390728E-04 -5.31021537517138E-05 -1.69980795273742E-04 2.82391703306346E-04 8.75450495047312E-06 7.84354022089247E-05 -1.59185881939944E-04 1.04387521942688E-04 2.18584544721601E-04 -1.87880859553360E-04 -1.32008161012667E-04 -1.98441078951162E-04 -4.33537929774066E-04 4.09531603375336E-05 -8.07368844132171E-06 -4.29233896272357E-04 -7.95803447252665E-05 1.37540246982889E-04 1.87489625953819E-21 1.90071431040207E-05 3.33855958852113E-04 1.87489625953819E-21 -5.29484219580987E-05 -1.98441078951162E-04 4.33537929774066E-04 4.09531603375336E-05 -8.07368844132171E-06 4.29233896272357E-04 -7.95803447252665E-05 7.84354022089247E-05 1.59185881939944E-04 1.04387521942688E-04 2.18584544721601E-04 1.87880859553360E-04 -1.32008161012667E-04 -1.52604455137340E-04 -3.60103991390728E-04 -5.31021537517138E-05 -1.69980795273742E-04 -2.82391703306346E-04 8.75450495047312E-06 1.48433453666017E-04 -4.21568788929093E-05 3.79603836763569E-05 1.40038734589392E-04 -6.13595657871208E-05 -1.37638932923657E-04 1.48433453666017E-04 4.21568788929093E-05 3.79603836763569E-05 1.40038734589392E-04 6.13595657871208E-05 -1.37638932923657E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229366900917E+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 5.00408664172213E-16 5.00408664172213E-16 8.17229366900917E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14258466671401E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229366900917E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.55651417868270E-07 0.00000000000000E+00 2.53652371052705E-08 0.00000000000000E+00 -4.35436814512043E-09 0.00000000000000E+00 2.53652371052705E-08 0.00000000000000E+00 1.67302647008773E-09 Total energy (etotal) [Ha]= -9.38514724386095E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.16580E-08 Relative =-1.24217E-10 --- Iteration: ( 15/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472457501 -9.385E+01 2.752E-06 1.629E-06 ETOT 2 -93.851472457332 1.693E-10 2.872E-06 2.456E-07 ETOT 3 -93.851472456800 5.312E-10 1.052E-06 1.350E-07 ETOT 4 -93.851472456718 8.242E-11 3.377E-06 3.081E-09 At SCF step 4 nres2 = 3.08E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.56600991E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.24644060E-09 sigma(3 1)= 2.37827032E-08 sigma(3 3)= 1.29813409E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22401580 2 2.00000 4.70500172 3 2.00000 4.70495499 4 2.00000 4.74824540 5 2.00000 4.74799218 6 2.00000 4.73624168 7 2.00000 4.73886385 8 2.00000 4.74199904 9 2.00000 4.74294581 10 2.00000 4.73624168 11 2.00000 4.73886385 12 2.00000 4.74824540 13 2.00000 4.74799218 14 2.00000 4.70500172 15 2.00000 4.70495499 16 2.00000 2.07029144 17 2.00000 2.07023737 18 2.00000 2.07029144 19 2.00000 2.07023737 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30130420961901E+00 2.98273922409662E-18 6.81570330202874E+00 9.12837619807422E-03 -6.95784194136713E+00 -5.69379957865297E-02 9.06795974689683E-03 -6.95779636735171E+00 5.50731039149748E+00 1.52621487076747E-02 -4.69898204691809E+00 1.36222206988169E+00 1.52889996232031E-02 -4.69892605977958E+00 4.08825964428412E+00 2.95731383751496E-03 -2.35426602957793E+00 2.98102845966781E-03 3.28475217319809E-03 -2.35423785597012E+00 5.44762536852324E+00 2.39508589452861E-02 -3.10651690776162E-16 1.36356330300533E+00 2.44727216065296E-02 -1.54563887047941E-16 4.08717099439308E+00 2.95731383751496E-03 2.35426602957793E+00 2.98102845966783E-03 3.28475217319806E-03 2.35423785597012E+00 5.44762536852324E+00 1.52621487076747E-02 4.69898204691809E+00 1.36222206988169E+00 1.52889996232031E-02 4.69892605977958E+00 4.08825964428412E+00 9.12837619807422E-03 6.95784194136713E+00 -5.69379957865297E-02 9.06795974689682E-03 6.95779636735171E+00 5.50731039149748E+00 2.74998904756913E-03 -8.77096139052030E+00 9.08566639979165E-01 2.55630523305806E-03 -8.77082759088056E+00 4.54163025286036E+00 2.74998904756914E-03 8.77096139052030E+00 9.08566639979165E-01 2.55630523305806E-03 8.77082759088056E+00 4.54163025286036E+00 Reduced coordinates (xred) 1.43534965635609E-01 -1.09041769056390E-17 8.34000173725663E-01 3.96885921655420E-04 -1.83101103720188E-01 -6.96718977826136E-03 3.94259119430301E-04 -1.83099904403992E-01 6.73899320397776E-01 6.63571682942386E-04 -1.23657422287318E-01 1.66687631868613E-01 6.64739114052309E-04 -1.23655948941568E-01 5.00257875449724E-01 1.28578862500657E-04 -6.19543691994192E-02 3.64772077520462E-04 1.42815311878170E-04 -6.19536277886874E-02 6.66595991992251E-01 1.04134169327330E-03 -1.03722595394520E-17 1.66851751198425E-01 1.06403137419693E-03 -1.06534455484345E-17 5.00124663342621E-01 1.28578862500644E-04 6.19543691994192E-02 3.64772077520465E-04 1.42815311878156E-04 6.19536277886874E-02 6.66595991992251E-01 6.63571682942363E-04 1.23657422287318E-01 1.66687631868613E-01 6.64739114052284E-04 1.23655948941568E-01 5.00257875449724E-01 3.96885921655382E-04 1.83101103720188E-01 -6.96718977826136E-03 3.94259119430264E-04 1.83099904403992E-01 6.73899320397776E-01 1.19564741198679E-04 -2.30814773434745E-01 1.11176308886336E-01 1.11143705785144E-04 -2.30811252391594E-01 5.55734346410857E-01 1.19564741198632E-04 2.30814773434745E-01 1.11176308886336E-01 1.11143705785098E-04 2.30811252391594E-01 5.55734346410857E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.20102E-05 1.29779E-05 (free atoms) 2.36628245460365E-05 -1.08563615529841E-21 -5.20102347883874E-05 3.44449975554247E-06 -1.29004185328190E-05 4.50582730598901E-06 8.52604682794848E-07 -1.46245060906177E-05 3.07762245472140E-06 -6.55683871818960E-07 -1.51289525502954E-05 -1.61007661942386E-05 -5.59986179005502E-07 -1.66812767555898E-05 2.32745584184842E-05 2.03667206232792E-06 5.50096640157524E-06 -6.50319003612946E-07 -4.27604068860256E-06 5.31248417825512E-06 3.84166445711220E-06 5.72969861466504E-07 3.28209676313396E-22 -2.49894336738370E-06 -8.39001891820876E-06 8.77034452304544E-22 2.53894739938600E-06 2.03667206232792E-06 -5.50096640157524E-06 -6.50319003612945E-07 -4.27604068860256E-06 -5.31248417825512E-06 3.84166445711220E-06 -6.55683871818960E-07 1.51289525502954E-05 -1.61007661942386E-05 -5.59986179005502E-07 1.66812767555898E-05 2.32745584184842E-05 3.44449975554247E-06 1.29004185328190E-05 4.50582730598901E-06 8.52604682794848E-07 1.46245060906177E-05 3.07762245472140E-06 -4.79192838180272E-06 1.91145841111222E-05 -1.27301599150870E-05 -3.97302512408260E-06 1.73460496771192E-05 2.07666878548243E-05 -4.79192838180272E-06 -1.91145841111222E-05 -1.27301599150870E-05 -3.97302512408260E-06 -1.73460496771192E-05 2.07666878548243E-05 Reduced forces (fred) -5.44244964558839E-04 -1.38051705429295E-20 4.25043471397534E-04 -7.92234943774767E-05 4.90215904247124E-04 -3.68229923869327E-05 -1.96099077042815E-05 5.55731231443472E-04 -2.51512675750861E-05 1.50807290518361E-05 5.74900196911225E-04 1.31580362657529E-04 1.28796821171266E-05 6.33888516712410E-04 -1.90206776525570E-04 -4.68434574335421E-05 -2.09036723259859E-04 5.31460486452463E-06 9.83489358378588E-05 -2.01874398773694E-04 -3.13952514046346E-05 -1.31783068137296E-05 -1.38051705429295E-20 2.04221259146433E-05 1.92970435118801E-04 -1.38051705429295E-20 -2.07490510420022E-05 -4.68434574335421E-05 2.09036723259859E-04 5.31460486452463E-06 9.83489358378588E-05 2.01874398773694E-04 -3.13952514046346E-05 1.50807290518361E-05 -5.74900196911225E-04 1.31580362657529E-04 1.28796821171266E-05 -6.33888516712410E-04 -1.90206776525570E-04 -7.92234943774767E-05 -4.90215904247124E-04 -3.68229923869326E-05 -1.96099077042815E-05 -5.55731231443472E-04 -2.51512675750861E-05 1.10214352781463E-04 -7.26354196222643E-04 1.04034742080465E-04 9.13795778538998E-05 -6.59149887730528E-04 -1.69711694845383E-04 1.10214352781463E-04 7.26354196222643E-04 1.04034742080465E-04 9.13795778538998E-05 6.59149887730528E-04 -1.69711694845383E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230441521552E+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 5.00409322187573E-16 5.00409322187573E-16 8.17230441521552E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14259405889836E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230441521552E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.56600990693223E-07 0.00000000000000E+00 2.37827032057466E-08 0.00000000000000E+00 -6.24644060490175E-09 0.00000000000000E+00 2.37827032057466E-08 0.00000000000000E+00 1.29813409275047E-08 Total energy (etotal) [Ha]= -9.38514724567179E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.81084E-08 Relative =-1.92947E-10 --- Iteration: ( 16/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472473996 -9.385E+01 4.353E-06 1.774E-06 ETOT 2 -93.851472473962 3.462E-11 4.792E-06 1.405E-07 ETOT 3 -93.851472473690 2.715E-10 1.502E-06 1.082E-07 ETOT 4 -93.851472473593 9.680E-11 5.149E-06 2.182E-09 At SCF step 4 nres2 = 2.18E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.58835591E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.44719896E-10 sigma(3 1)= 2.19299668E-08 sigma(3 3)= 3.37513756E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22408397 2 2.00000 4.70496533 3 2.00000 4.70491086 4 2.00000 4.74821267 5 2.00000 4.74795609 6 2.00000 4.73637476 7 2.00000 4.73904768 8 2.00000 4.74202785 9 2.00000 4.74299841 10 2.00000 4.73637476 11 2.00000 4.73904768 12 2.00000 4.74821267 13 2.00000 4.74795609 14 2.00000 4.70496533 15 2.00000 4.70491086 16 2.00000 2.07029483 17 2.00000 2.07021295 18 2.00000 2.07029483 19 2.00000 2.07021295 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30145684183639E+00 2.97473569292723E-18 6.81540109616012E+00 9.16536987738184E-03 -6.95784004693899E+00 -5.69169176584345E-02 9.11116578380481E-03 -6.95778249648158E+00 5.50734649762633E+00 1.52478755591003E-02 -4.69894526231993E+00 1.36222927721426E+00 1.52387042746092E-02 -4.69888396599286E+00 4.08829498829167E+00 2.99902680984336E-03 -2.35423132941057E+00 2.98335791977929E-03 3.27419700118342E-03 -2.35420308577290E+00 5.44767101202166E+00 2.39311499948342E-02 -3.10650504815083E-16 1.36358283743170E+00 2.43946159374097E-02 -1.54558442970698E-16 4.08719912300490E+00 2.99902680984336E-03 2.35423132941057E+00 2.98335791977932E-03 3.27419700118339E-03 2.35420308577290E+00 5.44767101202166E+00 1.52478755591003E-02 4.69894526231993E+00 1.36222927721426E+00 1.52387042746092E-02 4.69888396599286E+00 4.08829498829167E+00 9.16536987738183E-03 6.95784004693899E+00 -5.69169176584345E-02 9.11116578380481E-03 6.95778249648158E+00 5.50734649762633E+00 2.71224201477271E-03 -8.77098703976985E+00 9.08581678261835E-01 2.51985444759722E-03 -8.77085011151362E+00 4.54170907575733E+00 2.71224201477272E-03 8.77098703976985E+00 9.08581678261835E-01 2.51985444759722E-03 8.77085011151362E+00 4.54170907575733E+00 Reduced coordinates (xred) 1.43541601818973E-01 -1.09039005571833E-17 8.33959782224302E-01 3.98494342494881E-04 -1.83101053866815E-01 -6.96458206723148E-03 3.96137642774126E-04 -1.83099539381094E-01 6.73900981173642E-01 6.62951111265239E-04 -1.23656454271577E-01 1.66687831770492E-01 6.62552359765620E-04 -1.23654841210338E-01 5.00260153437685E-01 1.30392469993196E-04 -6.19534560371202E-02 3.65055627096995E-04 1.42356391355793E-04 -6.19527127834973E-02 6.66598849681039E-01 1.04048478238409E-03 -1.03722598072825E-17 1.66853458821379E-01 1.06063547553954E-03 -1.06533476090523E-17 5.00126058970902E-01 1.30392469993183E-04 6.19534560371202E-02 3.65055627096999E-04 1.42356391355779E-04 6.19527127834973E-02 6.66598849681039E-01 6.62951111265216E-04 1.23656454271577E-01 1.66687831770492E-01 6.62552359765595E-04 1.23654841210338E-01 5.00260153437685E-01 3.98494342494844E-04 1.83101053866815E-01 -6.96458206723148E-03 3.96137642774089E-04 1.83099539381094E-01 6.73900981173642E-01 1.17923565859704E-04 -2.30815448414996E-01 1.11177694143803E-01 1.09558889025978E-04 -2.30811845039832E-01 5.55741717663352E-01 1.17923565859658E-04 2.30815448414996E-01 1.11177694143803E-01 1.09558889025931E-04 2.30811845039832E-01 5.55741717663352E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.77028E-05 1.39475E-05 (free atoms) 1.91649352236768E-05 -8.09799471893475E-22 -4.77027709538948E-05 -1.99032557626333E-07 -8.17506551219994E-06 1.48423452522286E-06 -5.31140725902512E-06 -1.28660240773694E-05 7.69458237285406E-06 1.89168930432141E-06 -2.46355109387104E-05 -9.62323232406530E-06 7.23042290972293E-06 -2.80860838381299E-05 1.93244293463655E-05 -3.39503596387751E-06 -3.49137329227543E-06 3.81804908800737E-06 -6.72813574880769E-06 -3.78811316070055E-06 -1.58804498177186E-06 5.50180060630344E-06 2.68262318808092E-23 -1.17416963223855E-06 -2.26814319048734E-06 5.02598071895542E-22 -1.79169468132969E-06 -3.39503596387751E-06 3.49137329227544E-06 3.81804908800736E-06 -6.72813574880769E-06 3.78811316070055E-06 -1.58804498177186E-06 1.89168930432141E-06 2.46355109387104E-05 -9.62323232406530E-06 7.23042290972293E-06 2.80860838381299E-05 1.93244293463655E-05 -1.99032557626333E-07 8.17506551219994E-06 1.48423452522286E-06 -5.31140725902512E-06 1.28660240773694E-05 7.69458237285406E-06 -2.95268554849472E-06 2.68255807789136E-05 -1.51953345718356E-05 -1.73511145595942E-06 2.28754366034871E-05 1.94196341789545E-05 -2.95268554849472E-06 -2.68255807789136E-05 -1.51953345718356E-05 -1.73511145595942E-06 -2.28754366034871E-05 1.94196341789545E-05 Reduced forces (fred) -4.40793510144567E-04 -1.38211455653781E-20 3.89843160760008E-04 4.57774882540566E-06 3.10652489463598E-04 -1.21296659932240E-05 1.22162366957578E-04 4.88908914940037E-04 -6.28827267887832E-05 -4.35088539993924E-05 9.36149415670995E-04 7.86443057902738E-05 -1.66299726923627E-04 1.06727118584894E-03 -1.57925765435131E-04 7.80858271691828E-05 1.32672185106466E-04 -3.12023870865751E-05 1.54747122222577E-04 1.43948300106621E-04 1.29780401168176E-05 -1.26541413944979E-04 -1.38211455653780E-20 9.59571093139860E-06 5.21672933812087E-05 -1.38211455653780E-20 1.46423342652684E-05 7.80858271691828E-05 -1.32672185106467E-04 -3.12023870865751E-05 1.54747122222577E-04 -1.43948300106621E-04 1.29780401168176E-05 -4.35088539993924E-05 -9.36149415670995E-04 7.86443057902738E-05 -1.66299726923627E-04 -1.06727118584894E-03 -1.57925765435131E-04 4.57774882540566E-06 -3.10652489463598E-04 -1.21296659932240E-05 1.22162366957578E-04 -4.88908914940037E-04 -6.28827267887832E-05 6.79117676153786E-05 -1.01937206959872E-03 1.24181407910573E-04 3.99075634870666E-05 -8.69266590932510E-04 -1.58703811492288E-04 6.79117676153786E-05 1.01937206959872E-03 1.24181407910573E-04 3.99075634870666E-05 8.69266590932510E-04 -1.58703811492288E-04 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17233785301058E+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 5.00411369662008E-16 5.00411369662008E-16 8.17233785301058E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14262328353125E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17233785301058E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.58835591045826E-07 0.00000000000000E+00 2.19299668473559E-08 0.00000000000000E+00 -5.44719895790224E-10 0.00000000000000E+00 2.19299668473559E-08 0.00000000000000E+00 3.37513755560982E-08 Total energy (etotal) [Ha]= -9.38514724735932E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.68753E-08 Relative =-1.79808E-10 --- Iteration: ( 17/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472497868 -9.385E+01 6.172E-06 1.378E-06 ETOT 2 -93.851472497916 -4.803E-11 5.977E-06 1.331E-07 ETOT 3 -93.851472497554 3.623E-10 1.993E-06 9.332E-08 ETOT 4 -93.851472497526 2.802E-11 5.766E-06 3.907E-09 At SCF step 4 nres2 = 3.91E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62487322E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.81222125E-09 sigma(3 1)= 1.87454985E-08 sigma(3 3)= 6.29251839E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22417624 2 2.00000 4.70498003 3 2.00000 4.70490960 4 2.00000 4.74814616 5 2.00000 4.74778670 6 2.00000 4.73664013 7 2.00000 4.73907762 8 2.00000 4.74204363 9 2.00000 4.74304807 10 2.00000 4.73664013 11 2.00000 4.73907762 12 2.00000 4.74814616 13 2.00000 4.74778670 14 2.00000 4.70498003 15 2.00000 4.70490960 16 2.00000 2.07032921 17 2.00000 2.07019200 18 2.00000 2.07032921 19 2.00000 2.07019200 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30173354157263E+00 2.96185393358993E-18 6.81487386854087E+00 9.22159040325268E-03 -6.95785921895548E+00 -5.68868258084662E-02 9.16999091952950E-03 -6.95779031871501E+00 5.50742313613039E+00 1.52321962273589E-02 -4.69893612196210E+00 1.36223776684030E+00 1.51756953032109E-02 -4.69887198797125E+00 4.08837025617508E+00 3.05179726740382E-03 -2.35419772706227E+00 2.99267127199475E-03 3.23914974240608E-03 -2.35416972637526E+00 5.44774158564564E+00 2.39145305395802E-02 -3.10647774153570E-16 1.36361196032591E+00 2.42713304514166E-02 -1.54548005454842E-16 4.08724124073681E+00 3.05179726740382E-03 2.35419772706227E+00 2.99267127199479E-03 3.23914974240605E-03 2.35416972637526E+00 5.44774158564564E+00 1.52321962273590E-02 4.69893612196210E+00 1.36223776684030E+00 1.51756953032109E-02 4.69887198797125E+00 4.08837025617508E+00 9.22159040325268E-03 6.95785921895548E+00 -5.68868258084662E-02 9.16999091952950E-03 6.95779031871501E+00 5.50742313613039E+00 2.64925334250389E-03 -8.77101287710239E+00 9.08588454135193E-01 2.46036516513622E-03 -8.77087705880988E+00 4.54185681682938E+00 2.64925334250390E-03 8.77101287710239E+00 9.08588454135193E-01 2.46036516513622E-03 8.77087705880988E+00 4.54185681682938E+00 Reduced coordinates (xred) 1.43553632242288E-01 -1.09033899881970E-17 8.33889390915778E-01 4.00938713184918E-04 -1.83101558393565E-01 -6.96085084472893E-03 3.98695257370852E-04 -1.83099745229342E-01 6.73905608980339E-01 6.62269401189528E-04 -1.23656213735845E-01 1.66687695705827E-01 6.59812839270039E-04 -1.23654525999243E-01 5.00265837420403E-01 1.32686837713216E-04 -6.19525717647965E-02 3.66192665096115E-04 1.40832597495908E-04 -6.19518349046122E-02 6.66602786838262E-01 1.03976219737305E-03 -1.03722348757415E-17 1.66855846340867E-01 1.05527523701810E-03 -1.06531408051424E-17 5.00127687542017E-01 1.32686837713203E-04 6.19525717647965E-02 3.66192665096119E-04 1.40832597495894E-04 6.19518349046122E-02 6.66602786838262E-01 6.62269401189507E-04 1.23656213735845E-01 1.66687695705827E-01 6.59812839270014E-04 1.23654525999243E-01 5.00265837420403E-01 4.00938713184881E-04 1.83101558393565E-01 -6.96085084472893E-03 3.98695257370815E-04 1.83099745229342E-01 6.73905608980339E-01 1.15184927934973E-04 -2.30816128344800E-01 1.11177739636453E-01 1.06972398484195E-04 -2.30812554179207E-01 5.55755878637186E-01 1.15184927934926E-04 2.30816128344800E-01 1.11177739636453E-01 1.06972398484148E-04 2.30812554179207E-01 5.55755878637186E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.06153E-05 1.40437E-05 (free atoms) 9.82630555180174E-06 -9.50134036441980E-22 -4.06153178423030E-05 -6.10602675230326E-06 4.29961867048514E-06 -1.31047380113685E-06 -1.31218941705360E-05 -3.43570099141811E-06 1.16465960221589E-05 5.37632896233513E-06 -2.56786125157291E-05 7.25565041728876E-06 1.65479365124998E-05 -3.09319736920152E-05 4.55491067648673E-06 -9.64920521350569E-06 -1.66041211312565E-05 9.06525346520146E-06 -7.85322514320581E-06 -1.73571689509647E-05 -7.77475916587299E-06 1.07999809354602E-05 -1.00975445854227E-21 -3.11307532945785E-07 6.20231650838808E-06 -7.28228707333899E-22 -5.22148396313484E-06 -9.64920521350569E-06 1.66041211312565E-05 9.06525346520146E-06 -7.85322514320581E-06 1.73571689509647E-05 -7.77475916587299E-06 5.37632896233513E-06 2.56786125157291E-05 7.25565041728876E-06 1.65479365124998E-05 3.09319736920152E-05 4.55491067648673E-06 -6.10602675230326E-06 -4.29961867048514E-06 -1.31047380113685E-06 -1.31218941705360E-05 3.43570099141811E-06 1.16465960221589E-05 -1.09636209110243E-07 2.65932912155725E-05 -1.24609276165172E-05 1.50142051600116E-06 2.00435151870850E-05 1.20978046715830E-05 -1.09636209110243E-07 -2.65932912155725E-05 -1.24609276165172E-05 1.50142051600116E-06 -2.00435151870850E-05 1.20978046715830E-05 Reduced forces (fred) -2.26005027691440E-04 1.32409614660253E-20 3.31924438949899E-04 1.40438615302975E-04 -1.63385509478435E-04 1.07097101366972E-05 3.01803565922329E-04 1.30556637673888E-04 -9.51805884011766E-05 -1.23655566133708E-04 9.75787275597705E-04 -5.92960444954778E-05 -3.80602539787494E-04 1.17541500029658E-03 -3.72245313118060E-05 2.21931719910631E-04 6.30956602987748E-04 -7.40848362201320E-05 1.80624178293734E-04 6.59572420136659E-04 6.35384064732127E-05 -2.48399561515584E-04 1.32409614660253E-20 2.54412826744599E-06 -1.42653279692926E-04 1.32409614660253E-20 4.26720318102318E-05 2.21931719910631E-04 -6.30956602987748E-04 -7.40848362201320E-05 1.80624178293734E-04 -6.59572420136659E-04 6.35384064732127E-05 -1.23655566133708E-04 -9.75787275597705E-04 -5.92960444954778E-05 -3.80602539787494E-04 -1.17541500029658E-03 -3.72245313118060E-05 1.40438615302975E-04 1.63385509478435E-04 1.07097101366972E-05 3.01803565922329E-04 -1.30556637673888E-04 -9.51805884011766E-05 2.52163280953559E-06 -1.01054506619176E-03 1.01835628222016E-04 -3.45326718680266E-05 -7.61653577109231E-04 -9.88680439171216E-05 2.52163280953559E-06 1.01054506619176E-03 1.01835628222016E-04 -3.45326718680266E-05 7.61653577109231E-04 -9.88680439171216E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17239545529746E+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 5.00414896784821E-16 5.00414896784821E-16 8.17239545529746E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14267362792998E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17239545529746E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62487322061044E-07 0.00000000000000E+00 1.87454985344088E-08 0.00000000000000E+00 9.81222125317864E-09 0.00000000000000E+00 1.87454985344088E-08 0.00000000000000E+00 6.29251839312029E-08 Total energy (etotal) [Ha]= -9.38514724975259E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.39327E-08 Relative =-2.55006E-10 --- Iteration: ( 18/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472518229 -9.385E+01 5.771E-06 7.729E-07 ETOT 2 -93.851472518343 -1.133E-10 4.868E-06 9.050E-08 ETOT 3 -93.851472518150 1.922E-10 1.764E-06 6.583E-08 ETOT 4 -93.851472518124 2.677E-11 4.440E-06 2.496E-09 At SCF step 4 nres2 = 2.50E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.65652585E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.93104246E-09 sigma(3 1)= 1.55261055E-08 sigma(3 3)= 7.56020254E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22449960 2 2.00000 4.70504798 3 2.00000 4.70495797 4 2.00000 4.74811343 5 2.00000 4.74747808 6 2.00000 4.73661979 7 2.00000 4.73907214 8 2.00000 4.74131142 9 2.00000 4.74306747 10 2.00000 4.73661979 11 2.00000 4.73907214 12 2.00000 4.74811343 13 2.00000 4.74747808 14 2.00000 4.70504798 15 2.00000 4.70495797 16 2.00000 2.07035228 17 2.00000 2.07079028 18 2.00000 2.07035228 19 2.00000 2.07079028 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30199482360297E+00 2.94801358101292E-18 6.81432622168546E+00 9.26380780898745E-03 -6.95786351490402E+00 -5.68599174046006E-02 9.20619566922615E-03 -6.95779405828859E+00 5.50749893799250E+00 1.52260093955887E-02 -4.69895163444744E+00 1.36225532826408E+00 1.51406655595073E-02 -4.69889157573991E+00 4.08843601808095E+00 3.08671308579198E-03 -2.35418728935125E+00 3.01018276331213E-03 3.19597609944421E-03 -2.35416068533249E+00 5.44779044002504E+00 2.39166735388738E-02 -3.10647363234619E-16 1.36363362399997E+00 2.41690425123339E-02 -1.54540389953971E-16 4.08726914189087E+00 3.08671308579198E-03 2.35418728935125E+00 3.01018276331217E-03 3.19597609944418E-03 2.35416068533249E+00 5.44779044002504E+00 1.52260093955888E-02 4.69895163444744E+00 1.36225532826408E+00 1.51406655595073E-02 4.69889157573991E+00 4.08843601808095E+00 9.26380780898745E-03 6.95786351490402E+00 -5.68599174046006E-02 9.20619566922615E-03 6.95779405828859E+00 5.50749893799250E+00 2.59196335023695E-03 -8.77099557616929E+00 9.08583240967046E-01 2.40813885675148E-03 -8.77086906650244E+00 4.54199436398165E+00 2.59196335023696E-03 8.77099557616929E+00 9.08583240967046E-01 2.40813885675148E-03 8.77086906650244E+00 4.54199436398165E+00 Reduced coordinates (xred) 1.43564992330564E-01 -1.09028717422536E-17 8.33818328934007E-01 4.02774252564690E-04 -1.83101671444843E-01 -6.95752445234462E-03 4.00269376922880E-04 -1.83099843639173E-01 6.73911610874842E-01 6.62000408503865E-04 -1.23656621959143E-01 1.66689034901188E-01 6.58289806935101E-04 -1.23655041466840E-01 5.00271454234352E-01 1.34204916773571E-04 -6.19522970881909E-02 3.68333637081152E-04 1.38955482584523E-04 -6.19515969824339E-02 6.66605526842652E-01 1.03985537125538E-03 -1.03722589704390E-17 1.66857686681258E-01 1.05082793531885E-03 -1.06529853565129E-17 5.00128672288898E-01 1.34204916773558E-04 6.19522970881909E-02 3.68333637081158E-04 1.38955482584509E-04 6.19515969824338E-02 6.66605526842652E-01 6.62000408503846E-04 1.23656621959143E-01 1.66689034901188E-01 6.58289806935076E-04 1.23655041466840E-01 5.00271454234352E-01 4.02774252564653E-04 1.83101671444843E-01 -6.95752445234462E-03 4.00269376922843E-04 1.83099843639173E-01 6.73911610874842E-01 1.12694058705975E-04 -2.30815673057087E-01 1.11176561707550E-01 1.04701689423989E-04 -2.30812343855327E-01 5.55770009740762E-01 1.12694058705929E-04 2.30815673057087E-01 1.11176561707550E-01 1.04701689423942E-04 2.30812343855327E-01 5.55770009740762E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.36681E-05 1.35323E-05 (free atoms) 8.91788556580006E-08 4.50331373232245E-22 -3.36681165947132E-05 -1.11677680678741E-05 1.34386254959586E-05 -1.68614332389792E-06 -1.74898309682292E-05 4.91854488747889E-06 1.14789489236259E-05 7.87619972103461E-06 -1.74397700388235E-05 1.98274259238354E-05 2.12653186086652E-05 -2.29832593783266E-05 -8.29977612398941E-06 -1.27616175926681E-05 -2.27295453598717E-05 1.01995932753904E-05 -6.59059091142922E-06 -2.40619263126547E-05 -9.16822534571268E-06 1.33194757500904E-05 -3.59790663944542E-22 -1.25202621628298E-06 1.24829053640201E-05 -3.08565501666423E-22 -4.49939296822612E-06 -1.27616175926681E-05 2.27295453598717E-05 1.01995932753903E-05 -6.59059091142922E-06 2.40619263126547E-05 -9.16822534571268E-06 7.87619972103461E-06 1.74397700388235E-05 1.98274259238354E-05 2.12653186086652E-05 2.29832593783266E-05 -8.29977612398941E-06 -1.11677680678741E-05 -1.34386254959586E-05 -1.68614332389792E-06 -1.74898309682292E-05 -4.91854488747888E-06 1.14789489236259E-05 2.13686388352036E-06 1.65110458358959E-05 -5.32333955272970E-06 3.78564534209618E-06 8.89216866071671E-06 2.68128411308921E-06 2.13686388352036E-06 -1.65110458358959E-05 -5.32333955272970E-06 3.78564534209618E-06 -8.89216866071671E-06 2.68128411308921E-06 Reduced forces (fred) -2.05111368013401E-06 -1.73200961230784E-20 2.75150499557171E-04 2.56858665561105E-04 -5.10667768846426E-04 1.37798969713784E-05 4.02266112269271E-04 -1.86904705724198E-04 -9.38109656903965E-05 -1.81152593583796E-04 6.62711261475294E-04 -1.62038352591804E-04 -4.89102327999299E-04 8.73363856376409E-04 6.78293821486577E-05 2.93517204631365E-04 8.63722723675124E-04 -8.33555146189645E-05 1.51583590962872E-04 9.14353199880877E-04 7.49267270959161E-05 -3.06347942252078E-04 -1.73200961230784E-20 1.02321030610614E-05 -2.87106823372463E-04 -1.73200961230784E-20 3.67709972557788E-05 2.93517204631365E-04 -8.63722723675124E-04 -8.33555146189645E-05 1.51583590962872E-04 -9.14353199880877E-04 7.49267270959161E-05 -1.81152593583796E-04 -6.62711261475294E-04 -1.62038352591804E-04 -4.89102327999299E-04 -8.73363856376409E-04 6.78293821486577E-05 2.56858665561105E-04 5.10667768846426E-04 1.37798969713784E-05 4.02266112269271E-04 1.86904705724198E-04 -9.38109656903965E-05 -4.91478693209683E-05 -6.27419741764046E-04 4.35046472862704E-05 -8.70698428682121E-05 -3.37902409107235E-04 -2.19126205380627E-05 -4.91478693209683E-05 6.27419741764046E-04 4.35046472862704E-05 -8.70698428682121E-05 3.37902409107235E-04 -2.19126205380627E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17243515190799E+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 5.00417327501172E-16 5.00417327501172E-16 8.17243515190799E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14270832276759E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17243515190799E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.65652585158799E-07 0.00000000000000E+00 1.55261055188938E-08 0.00000000000000E+00 5.93104246440865E-09 0.00000000000000E+00 1.55261055188938E-08 0.00000000000000E+00 7.56020254099129E-08 Total energy (etotal) [Ha]= -9.38514725181236E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.05976E-08 Relative =-2.19471E-10 --- Iteration: ( 19/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472538746 -9.385E+01 3.658E-06 8.794E-07 ETOT 2 -93.851472538855 -1.093E-10 2.837E-06 7.254E-08 ETOT 3 -93.851472538709 1.458E-10 1.046E-06 6.894E-08 ETOT 4 -93.851472538660 4.883E-11 2.318E-06 2.489E-09 At SCF step 4 nres2 = 2.49E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70162681E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.28332983E-09 sigma(3 1)= 1.19951555E-08 sigma(3 3)= 6.65358102E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22432611 2 2.00000 4.70525358 3 2.00000 4.70603772 4 2.00000 4.74812974 5 2.00000 4.74748493 6 2.00000 4.73694772 7 2.00000 4.73903259 8 2.00000 4.74127322 9 2.00000 4.74304372 10 2.00000 4.73694772 11 2.00000 4.73903259 12 2.00000 4.74812974 13 2.00000 4.74748493 14 2.00000 4.70525358 15 2.00000 4.70603772 16 2.00000 2.07045442 17 2.00000 2.07076458 18 2.00000 2.07045442 19 2.00000 2.07076458 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30225341308010E+00 2.93413571513678E-18 6.81369961905314E+00 9.28928677553083E-03 -6.95785199534640E+00 -5.68306371988350E-02 9.21693145664465E-03 -6.95779405882171E+00 5.50756398315091E+00 1.52304957794350E-02 -4.69898801860993E+00 1.36228958526867E+00 1.51352784529866E-02 -4.69893984528129E+00 4.08847939792827E+00 3.10513336699166E-03 -2.35420512664016E+00 3.03881905681682E-03 3.14646136358283E-03 -2.35418215781386E+00 5.44780825667619E+00 2.39355779715581E-02 -3.10646823962754E-16 1.36364351519381E+00 2.40843875670765E-02 -1.54533377251185E-16 4.08727919447294E+00 3.10513336699165E-03 2.35420512664016E+00 3.03881905681687E-03 3.14646136358280E-03 2.35418215781386E+00 5.44780825667619E+00 1.52304957794352E-02 4.69898801860993E+00 1.36228958526867E+00 1.51352784529866E-02 4.69893984528129E+00 4.08847939792827E+00 9.28928677553083E-03 6.95785199534640E+00 -5.68306371988350E-02 9.21693145664464E-03 6.95779405882171E+00 5.50756398315091E+00 2.53785881784533E-03 -8.77095277120571E+00 9.08564192383376E-01 2.36160433024846E-03 -8.77084667318579E+00 4.54212048161365E+00 2.53785881784534E-03 8.77095277120571E+00 9.08564192383376E-01 2.36160433024846E-03 8.77084667318579E+00 4.54212048161365E+00 Reduced coordinates (xred) 1.43576235351309E-01 -1.09022272559503E-17 8.33740995020075E-01 4.03882033718751E-04 -1.83101368298589E-01 -6.95393613673360E-03 4.00736150288902E-04 -1.83099843653203E-01 6.73919035498525E-01 6.62195468671097E-04 -1.23657579437103E-01 1.66693094475630E-01 6.58055584912464E-04 -1.23656311717929E-01 5.00276365546840E-01 1.35005798564861E-04 -6.19527664905305E-02 3.71837352065205E-04 1.36802667981854E-04 -6.19521620477332E-02 6.66607178264628E-01 1.04067730311122E-03 -1.03722607175200E-17 1.66858764661591E-01 1.04714728552505E-03 -1.06528170102060E-17 5.00129505708717E-01 1.35005798564848E-04 6.19527664905305E-02 3.71837352065212E-04 1.36802667981840E-04 6.19521620477331E-02 6.66607178264628E-01 6.62195468671081E-04 1.23657579437103E-01 1.66693094475630E-01 6.58055584912439E-04 1.23656311717929E-01 5.00276365546840E-01 4.03882033718713E-04 1.83101368298589E-01 -6.95393613673360E-03 4.00736150288864E-04 1.83099843653203E-01 6.73919035498525E-01 1.10341687732426E-04 -2.30814546610677E-01 1.11174142704957E-01 1.02678449141249E-04 -2.30811754557521E-01 5.55785001037054E-01 1.10341687732380E-04 2.30814546610677E-01 1.11174142704957E-01 1.02678449141202E-04 2.30811754557521E-01 5.55785001037054E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.60020E-05 1.18672E-05 (free atoms) -9.99391122263801E-06 7.11930457388952E-22 -2.60020112058987E-05 -1.52780854027592E-05 1.58489256987283E-05 6.38780305448378E-07 -1.81913799586802E-05 8.91173665603612E-06 6.63084608525052E-06 9.17809132207875E-06 -1.18783344975819E-06 2.30423777290925E-05 2.11759112292168E-05 -5.60395323176936E-06 -1.43746521367093E-05 -1.24143993282260E-05 -1.89043179793057E-05 6.33567627623675E-06 -3.05414928452248E-06 -2.03978266118636E-05 -5.14444375987843E-06 1.31761195195083E-05 -7.06824741836809E-22 -3.24098671030527E-06 1.64049668279956E-05 -9.04534617900537E-22 -2.23087133159192E-08 -1.24143993282260E-05 1.89043179793057E-05 6.33567627623675E-06 -3.05414928452248E-06 2.03978266118636E-05 -5.14444375987843E-06 9.17809132207875E-06 1.18783344975818E-06 2.30423777290925E-05 2.11759112292168E-05 5.60395323176935E-06 -1.43746521367093E-05 -1.52780854027592E-05 -1.58489256987283E-05 6.38780305448380E-07 -1.81913799586802E-05 -8.91173665603611E-06 6.63084608525053E-06 3.74585553307869E-06 9.62487566948681E-07 4.85673529503767E-06 5.04456832738072E-06 -5.92581077291711E-06 -7.35266647971814E-06 3.74585553307869E-06 -9.62487566948682E-07 4.85673529503767E-06 5.04456832738072E-06 5.92581077291711E-06 -7.35266647971814E-06 Reduced forces (fred) 2.29859958120674E-04 -3.79923574022394E-21 2.12499918927438E-04 3.51395964263462E-04 -6.02259176551675E-04 -5.22039476274939E-06 4.18401739049645E-04 -3.38645992929372E-04 -5.41902026108044E-05 -2.11096100407811E-04 4.51376710908111E-05 -1.88312487082413E-04 -4.87045958271987E-04 2.12950222807235E-04 1.17476005585594E-04 2.85531184549197E-04 7.18364083213616E-04 -5.17779445747404E-05 7.02454335440171E-05 7.75117411250818E-04 4.20426663631671E-05 -3.03050748948691E-04 -3.79923574022393E-21 2.64867747241235E-05 -3.77314237043899E-04 -3.79923574022392E-21 1.82316657487350E-07 2.85531184549197E-04 -7.18364083213616E-04 -5.17779445747404E-05 7.02454335440171E-05 -7.75117411250818E-04 4.20426663631671E-05 -2.11096100407811E-04 -4.51376710908110E-05 -1.88312487082413E-04 -4.87045958271987E-04 -2.12950222807235E-04 1.17476005585594E-04 3.51395964263462E-04 6.02259176551675E-04 -5.22039476274939E-06 4.18401739049645E-04 3.38645992929372E-04 -5.41902026108044E-05 -8.61546772608098E-05 -3.65745275440499E-05 -3.96913857268627E-05 -1.16025071529757E-04 2.25180809370850E-04 6.00892376542838E-05 -8.61546772608098E-05 3.65745275440499E-05 -3.96913857268627E-05 -1.16025071529757E-04 -2.25180809370850E-04 6.00892376542838E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17244163325456E+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 5.00417724369188E-16 5.00417724369188E-16 8.17244163325456E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14271398746448E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17244163325456E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.70162681390786E-07 0.00000000000000E+00 1.19951555386564E-08 0.00000000000000E+00 -6.28332982974440E-09 0.00000000000000E+00 1.19951555386564E-08 0.00000000000000E+00 6.65358101929628E-08 Total energy (etotal) [Ha]= -9.38514725386604E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.05368E-08 Relative =-2.18823E-10 --- Iteration: ( 20/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472552763 -9.385E+01 1.868E-06 1.096E-06 ETOT 2 -93.851472552788 -2.495E-11 1.388E-06 5.743E-08 ETOT 3 -93.851472552719 6.889E-11 4.755E-07 5.749E-08 ETOT 4 -93.851472552646 7.316E-11 1.029E-06 1.378E-09 At SCF step 4 nres2 = 1.38E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.72547972E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.69606748E-08 sigma(3 1)= 9.42701063E-09 sigma(3 3)= 3.75314036E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22432174 2 2.00000 4.70532213 3 2.00000 4.70629559 4 2.00000 4.74819498 5 2.00000 4.74781092 6 2.00000 4.73691002 7 2.00000 4.73886407 8 2.00000 4.74195830 9 2.00000 4.74300187 10 2.00000 4.73691002 11 2.00000 4.73886407 12 2.00000 4.74819498 13 2.00000 4.74781092 14 2.00000 4.70532213 15 2.00000 4.70629559 16 2.00000 2.07043382 17 2.00000 2.07072304 18 2.00000 2.07043382 19 2.00000 2.07072304 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30239219248149E+00 2.92438112401788E-18 6.81322201395177E+00 9.28252014210095E-03 -6.95781419938168E+00 -5.68058287861461E-02 9.19556539098909E-03 -6.95777426892209E+00 5.50758323699558E+00 1.52445813528312E-02 -4.69900424068082E+00 1.36232803914438E+00 1.51614708705553E-02 -4.69897039900124E+00 4.08847737860858E+00 3.10316829250432E-03 -2.35423273081020E+00 3.06442791914715E-03 3.11731092156559E-03 -2.35421439714964E+00 5.44778865176172E+00 2.39635168869144E-02 -3.10648318243425E-16 1.36363625605711E+00 2.40552473539938E-02 -1.54532110834867E-16 4.08726878255733E+00 3.10316829250431E-03 2.35423273081020E+00 3.06442791914721E-03 3.11731092156556E-03 2.35421439714964E+00 5.44778865176172E+00 1.52445813528314E-02 4.69900424068082E+00 1.36232803914438E+00 1.51614708705553E-02 4.69897039900124E+00 4.08847737860858E+00 9.28252014210095E-03 6.95781419938168E+00 -5.68058287861461E-02 9.19556539098908E-03 6.95777426892209E+00 5.50758323699558E+00 2.50939813594263E-03 -8.77089891202930E+00 9.08549286346098E-01 2.34024618495012E-03 -8.77081643936143E+00 4.54217349973923E+00 2.50939813594264E-03 8.77089891202930E+00 9.08549286346098E-01 2.34024618495012E-03 8.77081643936143E+00 4.54217349973923E+00 Reduced coordinates (xred) 1.43582269238326E-01 -1.09017143536657E-17 8.33686225582073E-01 4.03587832265278E-04 -1.83100373667939E-01 -6.95093112991266E-03 3.99807190912573E-04 -1.83099322866371E-01 6.73924359360006E-01 6.62807884905714E-04 -1.23658006333706E-01 1.66698533914375E-01 6.59194385676317E-04 -1.23657115763190E-01 5.00278321647248E-01 1.34920360543672E-04 -6.19534929160578E-02 3.74972566613942E-04 1.35535257459365E-04 -6.19530104513064E-02 6.66607715051076E-01 1.04189203856149E-03 -1.03722883434870E-17 1.66858611249002E-01 1.04588031973885E-03 -1.06527669059356E-17 5.00130434219221E-01 1.34920360543659E-04 6.19534929160578E-02 3.74972566613950E-04 1.35535257459351E-04 6.19530104513064E-02 6.66607715051076E-01 6.62807884905698E-04 1.23658006333706E-01 1.66698533914375E-01 6.59194385676292E-04 1.23657115763190E-01 5.00278321647248E-01 4.03587832265241E-04 1.83100373667939E-01 -6.95093112991266E-03 3.99807190912536E-04 1.83099322866371E-01 6.73924359360006E-01 1.09104266780135E-04 -2.30813129263929E-01 1.11172808362638E-01 1.01749834128277E-04 -2.30810958930564E-01 5.55793936140963E-01 1.09104266780089E-04 2.30813129263929E-01 1.11172808362638E-01 1.01749834128231E-04 2.30810958930564E-01 5.55793936140963E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.04371E-05 9.82401E-06 (free atoms) -1.55665377308754E-05 6.07609744882344E-22 -2.04370545229051E-05 -1.62858615423367E-05 8.58263474723139E-06 3.42164150469212E-06 -1.50270325013020E-05 4.59627710132411E-06 6.19299652492810E-07 8.56305629708322E-06 9.64492646512870E-06 1.43290051331329E-05 1.66481809898930E-05 7.18376567403026E-06 -9.54361762719103E-06 -9.02008451199244E-06 -7.31893964549374E-06 8.10646612028659E-07 3.76440037875715E-07 -8.63546016945758E-06 9.52871002272155E-07 1.12122870045582E-05 -1.03212035497649E-21 -3.02500367438698E-06 1.66382948636778E-05 -1.36436751281745E-21 2.89025928664214E-06 -9.02008451199244E-06 7.31893964549374E-06 8.10646612028658E-07 3.76440037875715E-07 8.63546016945758E-06 9.52871002272154E-07 8.56305629708322E-06 -9.64492646512870E-06 1.43290051331329E-05 1.66481809898930E-05 -7.18376567403026E-06 -9.54361762719103E-06 -1.62858615423367E-05 -8.58263474723139E-06 3.42164150469212E-06 -1.50270325013020E-05 -4.59627710132411E-06 6.19299652492810E-07 3.91125646070581E-06 -9.47787282109893E-06 1.17116192736265E-05 4.69202270139302E-06 -1.41852508414134E-05 -1.20155660957291E-05 3.91125646070581E-06 9.47787282109893E-06 1.17116192736265E-05 4.69202270139302E-06 1.41852508414134E-05 -1.20155660957291E-05 Reduced forces (fred) 3.58030367810133E-04 1.31314998457246E-20 1.67019899697362E-04 3.74574815473744E-04 -3.26140120394793E-04 -2.79630423392721E-05 3.45621747529946E-04 -1.74658529850316E-04 -5.06116797437876E-06 -1.96950294832914E-04 -3.66507205674890E-04 -1.17102442400229E-04 -3.82908162767540E-04 -2.72983095613150E-04 7.79943145455207E-05 2.07461943775826E-04 2.78119706528762E-04 -6.62493294614875E-06 -8.65812087114144E-06 3.28147486439388E-04 -7.78724835546394E-06 -2.57882601104839E-04 1.31314998457246E-20 2.47215570968906E-05 -3.82680781864589E-04 1.31314998457246E-20 -2.36203713022006E-05 2.07461943775826E-04 -2.78119706528762E-04 -6.62493294614875E-06 -8.65812087114144E-06 -3.28147486439388E-04 -7.78724835546394E-06 -1.96950294832914E-04 3.66507205674890E-04 -1.17102442400229E-04 -3.82908162767540E-04 2.72983095613150E-04 7.79943145455207E-05 3.74574815473744E-04 3.26140120394793E-04 -2.79630423392721E-05 3.45621747529946E-04 1.74658529850316E-04 -5.06116797437876E-06 -8.99588985962337E-05 3.60159167201760E-04 -9.57121034336177E-05 -1.07916522132039E-04 5.39039531973709E-04 9.81960801575641E-05 -8.99588985962337E-05 -3.60159167201760E-04 -9.57121034336177E-05 -1.07916522132039E-04 -5.39039531973709E-04 9.81960801575641E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17240564241641E+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 5.00415520565952E-16 5.00415520565952E-16 8.17240564241641E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14268253147195E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17240564241641E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.72547972367946E-07 0.00000000000000E+00 9.42701062888961E-09 0.00000000000000E+00 -2.69606748292268E-08 0.00000000000000E+00 9.42701062888961E-09 0.00000000000000E+00 3.75314035982896E-08 Total energy (etotal) [Ha]= -9.38514725526463E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.39859E-08 Relative =-1.49022E-10 --- Iteration: ( 21/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472561767 -9.385E+01 7.513E-07 8.967E-07 ETOT 2 -93.851472561801 -3.354E-11 5.338E-07 3.397E-08 ETOT 3 -93.851472561775 2.581E-11 1.919E-07 3.453E-08 ETOT 4 -93.851472561728 4.684E-11 3.741E-07 7.863E-10 At SCF step 4 nres2 = 7.86E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73897736E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.22485429E-08 sigma(3 1)= 7.74310140E-09 sigma(3 3)= 7.14718915E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22430547 2 2.00000 4.70533903 3 2.00000 4.70629736 4 2.00000 4.74890364 5 2.00000 4.74787605 6 2.00000 4.73689728 7 2.00000 4.73885264 8 2.00000 4.74192374 9 2.00000 4.74296253 10 2.00000 4.73689728 11 2.00000 4.73885264 12 2.00000 4.74890364 13 2.00000 4.74787605 14 2.00000 4.70533903 15 2.00000 4.70629736 16 2.00000 2.07100867 17 2.00000 2.07068661 18 2.00000 2.07100867 19 2.00000 2.07068661 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30243419347398E+00 2.91847462707526E-18 6.81290192827880E+00 9.25194276023501E-03 -6.95777506228257E+00 -5.67843549798722E-02 9.15689795658835E-03 -6.95775289171899E+00 5.50757134954411E+00 1.52644880243952E-02 -4.69899854589350E+00 1.36236064946242E+00 1.52035009363705E-02 -4.69897738900275E+00 4.08845266615189E+00 3.08947479153066E-03 -2.35425524429172E+00 3.08113970962624E-03 3.10668952158118E-03 -2.35424167159749E+00 5.44775732118111E+00 2.39943462594692E-02 -3.10651441406858E-16 1.36362178981686E+00 2.40676345055971E-02 -1.54535152769505E-16 4.08725160139960E+00 3.08947479153065E-03 2.35425524429172E+00 3.08113970962631E-03 3.10668952158115E-03 2.35424167159749E+00 5.44775732118111E+00 1.52644880243955E-02 4.69899854589350E+00 1.36236064946242E+00 1.52035009363705E-02 4.69897738900275E+00 4.08845266615189E+00 9.25194276023501E-03 6.95777506228257E+00 -5.67843549798722E-02 9.15689795658834E-03 6.95775289171899E+00 5.50757134954411E+00 2.50109237526447E-03 -8.77086420880152E+00 9.08548349592163E-01 2.33756616715874E-03 -8.77080334446915E+00 4.54217187051591E+00 2.50109237526448E-03 8.77086420880152E+00 9.08548349592163E-01 2.33756616715873E-03 8.77080334446915E+00 4.54217187051591E+00 Reduced coordinates (xred) 1.43584095368434E-01 -1.09013540089868E-17 8.33652298273733E-01 4.02258380879802E-04 -1.83099343744278E-01 -6.94834719966702E-03 3.98125998112541E-04 -1.83098760308394E-01 6.73927140268403E-01 6.63673392365019E-04 -1.23657856470881E-01 1.66703571907864E-01 6.61021779842199E-04 -1.23657299710599E-01 5.00278441903534E-01 1.34324990936122E-04 -6.19540853760979E-02 3.77019840777498E-04 1.35073457460043E-04 -6.19537281999340E-02 6.66608070841196E-01 1.04323244606388E-03 -1.03723472214263E-17 1.66857889783856E-01 1.04641889154769E-03 -1.06528192715184E-17 5.00131475104119E-01 1.34324990936109E-04 6.19540853760979E-02 3.77019840777506E-04 1.35073457460029E-04 6.19537281999340E-02 6.66608070841196E-01 6.63673392365004E-04 1.23657856470881E-01 1.66703571907864E-01 6.61021779842174E-04 1.23657299710599E-01 5.00278441903534E-01 4.02258380879765E-04 1.83099343744278E-01 -6.94834719966702E-03 3.98125998112503E-04 1.83098760308394E-01 6.73927140268403E-01 1.08743146750650E-04 -2.30812216021093E-01 1.11173392440373E-01 1.01633311615609E-04 -2.30810614328136E-01 5.55797229854816E-01 1.08743146750604E-04 2.30812216021093E-01 1.11173392440373E-01 1.01633311615562E-04 2.30810614328136E-01 5.55797229854816E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71729E-05 8.30857E-06 (free atoms) -1.71729460977718E-05 6.16400460925537E-22 -1.67590964329574E-05 -1.45881084964374E-05 -2.19525161441129E-06 4.62638317047255E-06 -1.01102359964006E-05 -3.19706015570539E-06 -3.51166772265089E-06 6.29616068374372E-06 1.17044486702923E-05 8.79048472354830E-07 1.02124550754009E-05 1.09421935600508E-05 5.04766464652447E-07 -4.07520098130405E-06 5.21775260683104E-06 -2.61671281520621E-06 3.06802329737689E-06 4.40900699383329E-06 4.95198518526357E-06 8.49417764971160E-06 -9.55257586108192E-22 -1.01128106400486E-06 1.42924038242870E-05 -1.31029654237950E-21 3.31916983230622E-06 -4.07520098130405E-06 -5.21775260683104E-06 -2.61671281520621E-06 3.06802329737689E-06 -4.40900699383329E-06 4.95198518526357E-06 6.29616068374372E-06 -1.17044486702923E-05 8.79048472354832E-07 1.02124550754009E-05 -1.09421935600508E-05 5.04766464652448E-07 -1.45881084964374E-05 2.19525161441129E-06 4.62638317047255E-06 -1.01102359964006E-05 3.19706015570539E-06 -3.51166772265090E-06 3.00553982505204E-06 -1.16289926134051E-05 1.37821676237219E-05 3.38454890445518E-06 -1.37965217071482E-05 -1.13903665462802E-05 3.00553982505204E-06 1.16289926134051E-05 1.37821676237219E-05 3.38454890445518E-06 1.37965217071482E-05 -1.13903665462802E-05 Reduced forces (fred) 3.94977760248752E-04 1.65352900789055E-20 1.36961273471851E-04 3.35526495418059E-04 8.34195613476291E-05 -3.78084423066265E-05 2.32535427917215E-04 1.21488285916805E-04 2.86985927450378E-05 -1.44811695726105E-04 -4.44769049471109E-04 -7.18389554585056E-06 -2.34886466734220E-04 -4.15803355281929E-04 -4.12513037807514E-06 9.37296225699932E-05 -1.98274599059580E-04 2.13847041762926E-05 -7.05645358396684E-05 -1.67542265765665E-04 -4.04693773259561E-05 -1.95366085943367E-04 1.65352900789055E-20 8.26454713224851E-06 -3.28725287958600E-04 1.65352900789055E-20 -2.71254317868848E-05 9.37296225699932E-05 1.98274599059580E-04 2.13847041762926E-05 -7.05645358396684E-05 1.67542265765665E-04 -4.04693773259561E-05 -1.44811695726105E-04 4.44769049471109E-04 -7.18389554585056E-06 -2.34886466734220E-04 4.15803355281929E-04 -4.12513037807514E-06 3.35526495418059E-04 -8.34195613476291E-05 -3.78084423066264E-05 2.32535427917215E-04 -1.21488285916805E-04 2.86985927450378E-05 -6.91274159761969E-05 4.41901719309394E-04 -1.12632756574834E-04 -7.78446248024691E-05 5.24267824871633E-04 9.30861108014046E-05 -6.91274159761969E-05 -4.41901719309394E-04 -1.12632756574834E-04 -7.78446248024691E-05 -5.24267824871633E-04 9.30861108014046E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17235428053933E+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 5.00412375558033E-16 5.00412375558033E-16 8.17235428053933E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14263764119137E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17235428053933E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.73897736493379E-07 0.00000000000000E+00 7.74310140385564E-09 0.00000000000000E+00 -4.22485429363919E-08 0.00000000000000E+00 7.74310140385564E-09 0.00000000000000E+00 7.14718915263224E-09 Total energy (etotal) [Ha]= -9.38514725617281E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-9.08182E-09 Relative =-9.67680E-11 --- Iteration: ( 22/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472568195 -9.385E+01 2.625E-07 5.425E-07 ETOT 2 -93.851472568211 -1.677E-11 1.817E-07 1.913E-08 ETOT 3 -93.851472568179 3.251E-11 6.797E-08 1.926E-08 ETOT 4 -93.851472568162 1.683E-11 1.235E-07 8.483E-10 At SCF step 4 nres2 = 8.48E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.74222108E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.80680632E-08 sigma(3 1)= 6.49853204E-09 sigma(3 3)= -1.28543088E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22429295 2 2.00000 4.70531961 3 2.00000 4.70615739 4 2.00000 4.74894456 5 2.00000 4.74777525 6 2.00000 4.73690592 7 2.00000 4.73886109 8 2.00000 4.74191032 9 2.00000 4.74294487 10 2.00000 4.73690592 11 2.00000 4.73886109 12 2.00000 4.74894456 13 2.00000 4.74777525 14 2.00000 4.70531961 15 2.00000 4.70615739 16 2.00000 2.07103443 17 2.00000 2.07066582 18 2.00000 2.07103443 19 2.00000 2.07066582 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30242902914249E+00 2.91592743787141E-18 6.81267378035563E+00 9.21012081796276E-03 -6.95775036149889E+00 -5.67645612806421E-02 9.11567276607748E-03 -6.95774165050983E+00 5.50755172784881E+00 1.52859441784209E-02 -4.69897902257010E+00 1.36238113434068E+00 1.52463671019549E-02 -4.69896743905722E+00 4.08843244519115E+00 3.07477195229278E-03 -2.35426206225213E+00 3.08978246443390E-03 3.10665660846458E-03 -2.35425269495724E+00 5.44773570097398E+00 2.40256011454641E-02 -3.10654477324057E-16 1.36361043641997E+00 2.40986709071106E-02 -1.54539044848165E-16 4.08723889894203E+00 3.07477195229278E-03 2.35426206225213E+00 3.08978246443398E-03 3.10665660846455E-03 2.35425269495724E+00 5.44773570097398E+00 1.52859441784211E-02 4.69897902257010E+00 1.36238113434068E+00 1.52463671019549E-02 4.69896743905722E+00 4.08843244519115E+00 9.21012081796276E-03 6.95775036149889E+00 -5.67645612806421E-02 9.11567276607747E-03 6.95774165050983E+00 5.50755172784881E+00 2.50139629182848E-03 -8.77085358641058E+00 9.08564387875838E-01 2.34215933811124E-03 -8.77081006934601E+00 4.54214880994173E+00 2.50139629182850E-03 8.77085358641058E+00 9.08564387875838E-01 2.34215933811124E-03 8.77081006934601E+00 4.54214880994173E+00 Reduced coordinates (xred) 1.43583870832282E-01 -1.09010534078818E-17 8.33628728145495E-01 4.00440035563617E-04 -1.83098693723655E-01 -6.94596138751979E-03 3.96333598525112E-04 -1.83098464487101E-01 6.73928253444488E-01 6.64606268627002E-04 -1.23657342699213E-01 1.66706947798482E-01 6.62885526171956E-04 -1.23657037869927E-01 5.00278576264893E-01 1.33685737056214E-04 -6.19542647961086E-02 3.78079372228187E-04 1.35072026454974E-04 -6.19540182883485E-02 6.66608901305514E-01 1.04459135415061E-03 -1.03724088193774E-17 1.66857370607780E-01 1.04776830030915E-03 -1.06529012261884E-17 5.00132528696240E-01 1.33685737056202E-04 6.19542647961086E-02 3.78079372228197E-04 1.35072026454960E-04 6.19540182883485E-02 6.66608901305514E-01 6.64606268626989E-04 1.23657342699213E-01 1.66706947798482E-01 6.62885526171931E-04 1.23657037869927E-01 5.00278576264893E-01 4.00440035563580E-04 1.83098693723655E-01 -6.94596138751979E-03 3.96333598525074E-04 1.83098464487101E-01 6.73928253444488E-01 1.08756360514303E-04 -2.30811936484489E-01 1.11175934665653E-01 1.01833014700500E-04 -2.30810791298579E-01 5.55797306249653E-01 1.08756360514257E-04 2.30811936484489E-01 1.11175934665653E-01 1.01833014700453E-04 2.30810791298579E-01 5.55797306249653E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.66148E-05 7.69764E-06 (free atoms) -1.66147740764024E-05 9.38280975011759E-22 -1.40492461637441E-05 -1.13538822305550E-05 -1.02588408111178E-05 3.91396527946248E-06 -5.41219355138229E-06 -9.14904523639332E-06 -4.62021033831444E-06 3.20115223651195E-06 6.98750162026434E-06 -8.80995454223847E-06 4.13434579508254E-06 7.59210989486658E-06 8.02617678403470E-06 8.54418048347796E-07 1.20293392864903E-05 -2.90613117117900E-06 4.90438084912811E-06 1.17544481512824E-05 5.34253155291735E-06 6.00272036829394E-06 -4.46641133809760E-22 1.98257438406927E-06 1.10264719189903E-05 -7.54257196623353E-22 1.56329012446387E-06 8.54418048347796E-07 -1.20293392864903E-05 -2.90613117117900E-06 4.90438084912811E-06 -1.17544481512824E-05 5.34253155291735E-06 3.20115223651195E-06 -6.98750162026434E-06 -8.80995454223847E-06 4.13434579508254E-06 -7.59210989486658E-06 8.02617678403470E-06 -1.13538822305550E-05 1.02588408111178E-05 3.91396527946248E-06 -5.41219355138229E-06 9.14904523639332E-06 -4.62021033831444E-06 1.60861574737182E-06 -8.16649591085135E-06 1.24935136616964E-05 1.85595400005418E-06 -8.35823884191401E-06 -8.18820039877359E-06 1.60861574737182E-06 8.16649591085135E-06 1.24935136616964E-05 1.85595400005418E-06 8.35823884191401E-06 -8.18820039877359E-06 Reduced forces (fred) 3.82139803757255E-04 3.00505974287609E-21 1.14814818326170E-04 2.61139291302766E-04 3.89835950822477E-04 -3.19861441147005E-05 1.24480451681793E-04 3.47663718982946E-04 3.77577988483972E-05 -7.36265014397749E-05 -2.65525061570045E-04 7.19976942847844E-05 -9.50899532868984E-05 -2.88500176004930E-04 -6.55924181676581E-05 -1.96516151119993E-05 -4.57114892886630E-04 2.37498096739174E-05 -1.12800759529947E-04 -4.46669029748733E-04 -4.36608329372860E-05 -1.38062568470761E-04 3.00505974287609E-21 -1.62022157681640E-05 -2.53608854136777E-04 3.00505974287609E-21 -1.27756941219103E-05 -1.96516151119993E-05 4.57114892886630E-04 2.37498096739174E-05 -1.12800759529947E-04 4.46669029748733E-04 -4.36608329372860E-05 -7.36265014397749E-05 2.65525061570045E-04 7.19976942847844E-05 -9.50899532868984E-05 2.88500176004930E-04 -6.55924181676581E-05 2.61139291302766E-04 -3.89835950822477E-04 -3.19861441147005E-05 1.24480451681793E-04 -3.47663718982946E-04 3.77577988483972E-05 -3.69981621895519E-05 3.10326844612351E-04 -1.02100887450101E-04 -4.26869420012461E-05 3.17613075992733E-04 6.69165256445989E-05 -3.69981621895519E-05 -3.10326844612351E-04 -1.02100887450101E-04 -4.26869420012461E-05 -3.17613075992733E-04 6.69165256445989E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17231166626325E+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 5.00409766186193E-16 5.00409766186193E-16 8.17231166626325E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14260039631408E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17231166626325E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.74222107512831E-07 0.00000000000000E+00 6.49853204134742E-09 0.00000000000000E+00 -4.80680632273600E-08 0.00000000000000E+00 6.49853204134742E-09 0.00000000000000E+00 -1.28543088054464E-08 Total energy (etotal) [Ha]= -9.38514725681621E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.43399E-09 Relative =-6.85551E-11 --- Iteration: ( 23/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472574542 -9.385E+01 9.079E-08 2.727E-07 ETOT 2 -93.851472574547 -5.514E-12 6.252E-08 2.773E-08 ETOT 3 -93.851472574480 6.696E-11 2.230E-08 2.093E-08 ETOT 4 -93.851472574466 1.444E-11 4.285E-08 1.043E-09 At SCF step 4 nres2 = 1.04E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.74340225E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.35760698E-08 sigma(3 1)= 4.99679291E-09 sigma(3 3)= -2.25875364E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22437459 2 2.00000 4.70528238 3 2.00000 4.70611049 4 2.00000 4.74895213 5 2.00000 4.74838693 6 2.00000 4.73692358 7 2.00000 4.73887933 8 2.00000 4.74191289 9 2.00000 4.74294581 10 2.00000 4.73692358 11 2.00000 4.73887933 12 2.00000 4.74895213 13 2.00000 4.74838693 14 2.00000 4.70528238 15 2.00000 4.70611049 16 2.00000 2.07103822 17 2.00000 2.07066344 18 2.00000 2.07103822 19 2.00000 2.07066344 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30241328902179E+00 2.91446427152688E-18 6.81241806253906E+00 9.15414917249251E-03 -6.95774498005322E+00 -5.67407185972926E-02 9.06887657354099E-03 -6.95774784051119E+00 5.50753654922072E+00 1.53119232879814E-02 -4.69895631677079E+00 1.36239424275774E+00 1.52937886665635E-02 -4.69895335124670E+00 4.08842702388598E+00 3.06161851483904E-03 -2.35425597312670E+00 3.09653947266539E-03 3.11018394997014E-03 -2.35425110898272E+00 5.44772729869612E+00 2.40661514769606E-02 -3.10658082530817E-16 1.36360590466746E+00 2.41412923065902E-02 -1.54543428152986E-16 4.08723192726038E+00 3.06161851483904E-03 2.35425597312670E+00 3.09653947266547E-03 3.11018394997011E-03 2.35425110898272E+00 5.44772729869612E+00 1.53119232879817E-02 4.69895631677079E+00 1.36239424275774E+00 1.52937886665635E-02 4.69895335124670E+00 4.08842702388598E+00 9.15414917249251E-03 6.95774498005322E+00 -5.67407185972926E-02 9.06887657354099E-03 6.95774784051119E+00 5.50753654922072E+00 2.50165179957426E-03 -8.77086338458692E+00 9.08599895214207E-01 2.34718128501504E-03 -8.77083752105113E+00 4.54212310692443E+00 2.50165179957428E-03 8.77086338458692E+00 9.08599895214207E-01 2.34718128501504E-03 8.77083752105113E+00 4.54212310692443E+00 Reduced coordinates (xred) 1.43583186479208E-01 -1.09006798543573E-17 8.33600693035661E-01 3.98006485760562E-04 -1.83098552106664E-01 -6.94307100824280E-03 3.94298981458308E-04 -1.83098627381873E-01 6.73929028166319E-01 6.65735795129633E-04 -1.23656745178179E-01 1.66709202888726E-01 6.64947333328852E-04 -1.23656667138071E-01 5.00279866744825E-01 1.33113848471269E-04 -6.19541045559658E-02 3.78907669307670E-04 1.35225389129128E-04 -6.19539765521768E-02 6.66610476628589E-01 1.04635441204176E-03 -1.03724963908760E-17 1.66857467748340E-01 1.04962140463435E-03 -1.06530053423053E-17 5.00133628894153E-01 1.33113848471256E-04 6.19541045559658E-02 3.78907669307680E-04 1.35225389129115E-04 6.19539765521768E-02 6.66610476628589E-01 6.65735795129622E-04 1.23656745178179E-01 1.66709202888726E-01 6.64947333328826E-04 1.23656667138071E-01 5.00279866744825E-01 3.98006485760525E-04 1.83098552106664E-01 -6.94307100824280E-03 3.94298981458271E-04 1.83098627381873E-01 6.73929028166319E-01 1.08767469546728E-04 -2.30812194331235E-01 1.11180713718617E-01 1.02051360218056E-04 -2.30811513711872E-01 5.55796331790932E-01 1.08767469546682E-04 2.30812194331235E-01 1.11180713718617E-01 1.02051360218010E-04 2.30811513711872E-01 5.55796331790932E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.52867E-05 7.10277E-06 (free atoms) -1.52866896210370E-05 6.71985717496178E-22 -1.08125536556307E-05 -6.69314101443356E-06 -1.40266422086386E-05 1.83763136082090E-06 -6.75894673588830E-07 -1.13173008018033E-05 -3.60926517695599E-06 -9.01304266152399E-07 -8.11267654114214E-07 -1.32403112617273E-05 -2.24613175327111E-06 1.00058131201073E-06 1.09127993043869E-05 6.36701016783712E-06 1.26215813968300E-05 -1.15552746180406E-06 6.77306864108138E-06 1.28303010833570E-05 3.26459954530276E-06 3.42043374366654E-06 -4.73495219995762E-22 4.85535706350520E-06 6.87071418286615E-06 -6.84763964797088E-22 -8.52303236059339E-07 6.36701016783712E-06 -1.26215813968300E-05 -1.15552746180406E-06 6.77306864108138E-06 -1.28303010833570E-05 3.26459954530276E-06 -9.01304266152399E-07 8.11267654114214E-07 -1.32403112617273E-05 -2.24613175327111E-06 -1.00058131201073E-06 1.09127993043869E-05 -6.69314101443356E-06 1.40266422086386E-05 1.83763136082090E-06 -6.75894673588830E-07 1.13173008018033E-05 -3.60926517695599E-06 -2.60246445680234E-07 -1.96259488116980E-06 9.45241061688196E-06 1.34410191459769E-07 -6.54850259431406E-07 -4.05758701281272E-06 -2.60246445680234E-07 1.96259488116980E-06 9.45241061688196E-06 1.34410191459769E-07 6.54850259431405E-07 -4.05758701281272E-06 Reduced forces (fred) 3.51593861283850E-04 1.00340542116730E-20 8.83632132760719E-05 1.53942243331972E-04 5.33012403928266E-04 -1.50176375563653E-05 1.55455774925431E-05 4.30057430468526E-04 2.94959247148039E-05 2.07299981215052E-05 3.08281708563401E-05 1.08203527596122E-04 5.16610303252355E-05 -3.80220898564077E-05 -8.91824487613381E-05 -1.46441233860254E-04 -4.79620093079539E-04 9.44329367564131E-06 -1.55780578744872E-04 -4.87551441167566E-04 -2.66792207530302E-05 -7.86699761043305E-05 1.00340542116730E-20 -3.96793362047798E-05 -1.58026426205921E-04 1.00340542116730E-20 6.96526047614831E-06 -1.46441233860254E-04 4.79620093079539E-04 9.44329367564131E-06 -1.55780578744872E-04 4.87551441167566E-04 -2.66792207530302E-05 2.07299981215052E-05 -3.08281708563401E-05 1.08203527596122E-04 5.16610303252355E-05 3.80220898564078E-05 -8.91824487613381E-05 1.53942243331972E-04 -5.33012403928266E-04 -1.50176375563653E-05 1.55455774925431E-05 -4.30057430468526E-04 2.94959247148039E-05 5.98566825064539E-06 7.45786054844525E-05 -7.72477438646130E-05 -3.09143440357470E-06 2.48843098583934E-05 3.31597361750595E-05 5.98566825064539E-06 -7.45786054844524E-05 -7.72477438646130E-05 -3.09143440357470E-06 -2.48843098583934E-05 3.31597361750595E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17227974910960E+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 5.00407811824190E-16 5.00407811824190E-16 8.17227974910960E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14257250072179E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17227974910960E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.74340225478082E-07 0.00000000000000E+00 4.99679291228657E-09 0.00000000000000E+00 -4.35760697693060E-08 0.00000000000000E+00 4.99679291228657E-09 0.00000000000000E+00 -2.25875364160246E-08 Total energy (etotal) [Ha]= -9.38514725744658E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-6.30376E-09 Relative =-6.71675E-11 --- Iteration: ( 24/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472579535 -9.385E+01 3.289E-08 2.407E-07 ETOT 2 -93.851472579521 1.393E-11 2.261E-08 3.511E-08 ETOT 3 -93.851472579444 7.765E-11 6.766E-09 1.953E-08 ETOT 4 -93.851472579430 1.415E-11 1.561E-08 5.323E-10 At SCF step 4 nres2 = 5.32E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73801583E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.26505033E-08 sigma(3 1)= 3.40003705E-09 sigma(3 3)= -1.90646771E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22448951 2 2.00000 4.70525139 3 2.00000 4.70607092 4 2.00000 4.74892172 5 2.00000 4.74844787 6 2.00000 4.73693935 7 2.00000 4.73889746 8 2.00000 4.74193163 9 2.00000 4.74296949 10 2.00000 4.73693935 11 2.00000 4.73889746 12 2.00000 4.74892172 13 2.00000 4.74844787 14 2.00000 4.70525139 15 2.00000 4.70607092 16 2.00000 2.07046075 17 2.00000 2.07067870 18 2.00000 2.07046075 19 2.00000 2.07067870 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30239994758218E+00 2.91376646026366E-18 6.81216349347889E+00 9.10021310215314E-03 -6.95776027693679E+00 -5.67186506398487E-02 9.03104853900620E-03 -6.95776900117190E+00 5.50753740765763E+00 1.53333205162328E-02 -4.69894158013926E+00 1.36239712587403E+00 1.53294253432427E-02 -4.69894353184355E+00 4.08844359008455E+00 3.05983721110356E-03 -2.35423857936527E+00 3.10265511005259E-03 3.11662143864797E-03 -2.35423733412990E+00 5.44773729221886E+00 2.41081150553484E-02 -3.10661822042439E-16 1.36361351615252E+00 2.41804473410752E-02 -1.54547167132442E-16 4.08723366450168E+00 3.05983721110357E-03 2.35423857936527E+00 3.10265511005269E-03 3.11662143864795E-03 2.35423733412990E+00 5.44773729221886E+00 1.53333205162332E-02 4.69894158013926E+00 1.36239712587403E+00 1.53294253432427E-02 4.69894353184355E+00 4.08844359008455E+00 9.10021310215314E-03 6.95776027693679E+00 -5.67186506398487E-02 9.03104853900620E-03 6.95776900117190E+00 5.50753740765763E+00 2.49732838698182E-03 -8.77088159745935E+00 9.08648509286492E-01 2.34769012597686E-03 -8.77086941801070E+00 4.54210990518688E+00 2.49732838698184E-03 8.77088159745935E+00 9.08648509286492E-01 2.34769012597686E-03 8.77086941801070E+00 4.54210990518688E+00 Reduced coordinates (xred) 1.43582606416617E-01 -1.09002880109896E-17 8.33570399515037E-01 3.95661439224068E-04 -1.83098954656231E-01 -6.94037779907535E-03 3.92654284304621E-04 -1.83099184241366E-01 6.73929825912128E-01 6.66666109401436E-04 -1.23656357372086E-01 1.66709727034603E-01 6.66496754054034E-04 -1.23656408732725E-01 5.00282408084284E-01 1.33036400482770E-04 -6.19536468254019E-02 3.79656398751981E-04 1.35505279941208E-04 -6.19536140560501E-02 6.66612384666764E-01 1.04817891544992E-03 -1.03726070640513E-17 1.66858570633465E-01 1.05132379743804E-03 -1.06531065358528E-17 5.00134355537915E-01 1.33036400482758E-04 6.19536468254019E-02 3.79656398751993E-04 1.35505279941194E-04 6.19536140560501E-02 6.66612384666764E-01 6.66666109401427E-04 1.23656357372086E-01 1.66709727034603E-01 6.66496754054009E-04 1.23656408732725E-01 5.00282408084284E-01 3.95661439224031E-04 1.83098954656231E-01 -6.94037779907535E-03 3.92654284304584E-04 1.83099184241366E-01 6.73929825912128E-01 1.08579495086187E-04 -2.30812673617351E-01 1.11186776657628E-01 1.02073483738136E-04 -2.30812353105545E-01 5.55795287639857E-01 1.08579495086141E-04 2.30812673617351E-01 1.11186776657628E-01 1.02073483738089E-04 2.30812353105545E-01 5.55795287639857E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.38641E-05 5.92022E-06 (free atoms) -1.38641296117008E-05 9.91105272957474E-22 -7.38072353608207E-06 -2.08242386631431E-06 -1.15663891873066E-05 -7.01987016599737E-07 2.49635841385615E-06 -8.37305340036870E-06 -1.13702107930823E-06 -4.54402008973662E-06 -7.19527917491356E-06 -1.00156469471533E-05 -6.74339329983677E-06 -5.07632612904032E-06 7.35589292568899E-06 1.03906860491225E-05 6.36260001781281E-06 1.00289374834619E-06 7.99869730303004E-06 6.95240979436073E-06 4.18637165344560E-07 1.80768693979440E-06 3.14832741268214E-23 4.96762846745416E-06 3.32760980679805E-06 -6.15851595745231E-23 -1.61122526033594E-06 1.03906860491225E-05 -6.36260001781282E-06 1.00289374834619E-06 7.99869730303004E-06 -6.95240979436073E-06 4.18637165344561E-07 -4.54402008973662E-06 7.19527917491356E-06 -1.00156469471533E-05 -6.74339329983677E-06 5.07632612904032E-06 7.35589292568899E-06 -2.08242386631431E-06 1.15663891873066E-05 -7.01987016599738E-07 2.49635841385615E-06 8.37305340036870E-06 -1.13702107930824E-06 -1.98417639607022E-06 2.95804209250578E-06 6.27861708328459E-06 -1.16731168149658E-06 4.85673101334833E-06 -1.18922571512108E-06 -1.98417639607022E-06 -2.95804209250578E-06 6.27861708328459E-06 -1.16731168149658E-06 -4.85673101334833E-06 -1.18922571512108E-06 Reduced forces (fred) 3.18874981069117E-04 -5.40254266371062E-21 6.03172754901210E-05 4.78957489252291E-05 4.39522789117650E-04 5.73682838325238E-06 -5.74162435186914E-05 3.18176029214011E-04 9.29204478984117E-06 1.04512462063942E-04 2.73420608646715E-04 8.18505845896949E-05 1.55098045896246E-04 1.92900392903532E-04 -6.01143530042230E-05 -2.38985779129817E-04 -2.41778800676887E-04 -8.19591984587844E-06 -1.83970037969691E-04 -2.64191572185708E-04 -3.42121651204609E-06 -4.15767996152712E-05 -5.40254266371062E-21 -4.05968077979324E-05 -7.65350255563552E-05 -5.40254266371062E-21 1.31673700321139E-05 -2.38985779129817E-04 2.41778800676887E-04 -8.19591984587844E-06 -1.83970037969691E-04 2.64191572185708E-04 -3.42121651204609E-06 1.04512462063942E-04 -2.73420608646715E-04 8.18505845896949E-05 1.55098045896246E-04 -1.92900392903532E-04 -6.01143530042230E-05 4.78957489252291E-05 -4.39522789117650E-04 5.73682838325238E-06 -5.74162435186914E-05 -3.18176029214011E-04 9.29204478984117E-06 4.56360571096151E-05 -1.12405599515220E-04 -5.13105625021809E-05 2.68481686744213E-05 -1.84555778507236E-04 9.71867523938872E-06 4.56360571096151E-05 1.12405599515220E-04 -5.13105625021809E-05 2.68481686744213E-05 1.84555778507236E-04 9.71867523938872E-06 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17227134917715E+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 5.00407297476671E-16 5.00407297476671E-16 8.17227134917715E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14256515918083E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17227134917715E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.73801582877250E-07 0.00000000000000E+00 3.40003704891413E-09 0.00000000000000E+00 -3.26505032959121E-08 0.00000000000000E+00 3.40003704891413E-09 0.00000000000000E+00 -1.90646771178969E-08 Total energy (etotal) [Ha]= -9.38514725794296E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-4.96377E-09 Relative =-5.28896E-11 --- Iteration: ( 25/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472582571 -9.385E+01 1.179E-08 1.358E-07 ETOT 2 -93.851472582577 -6.310E-12 8.199E-09 1.225E-08 ETOT 3 -93.851472582565 1.160E-11 4.774E-09 9.433E-09 At SCF step 3 nres2 = 9.43E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.73164421E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.17489650E-08 sigma(3 1)= 2.24154213E-09 sigma(3 3)= -8.38145732E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22449471 2 2.00000 4.70513225 3 2.00000 4.70606045 4 2.00000 4.74887518 5 2.00000 4.74827786 6 2.00000 4.73694336 7 2.00000 4.73890235 8 2.00000 4.74195096 9 2.00000 4.74300539 10 2.00000 4.73694336 11 2.00000 4.73890235 12 2.00000 4.74887518 13 2.00000 4.74827786 14 2.00000 4.70513225 15 2.00000 4.70606045 16 2.00000 2.07049412 17 2.00000 2.07070243 18 2.00000 2.07049412 19 2.00000 2.07070243 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30238771359912E+00 2.91489136658860E-18 6.81198242679040E+00 9.06553960912487E-03 -6.95778638646494E+00 -5.67061362944946E-02 9.01281023090859E-03 -6.95779423719395E+00 5.50755115157491E+00 1.53413141414454E-02 -4.69894344267948E+00 1.36239281691137E+00 1.53417486887551E-02 -4.69894573414394E+00 4.08846954816219E+00 3.07265580052826E-03 -2.35422284046659E+00 3.10806738878569E-03 3.12677688919815E-03 -2.35422309533692E+00 5.44775592001339E+00 2.41393194854880E-02 -3.10663795451835E-16 1.36362766008944E+00 2.42051431126099E-02 -1.54548522161846E-16 4.08724126818612E+00 3.07265580052827E-03 2.35422284046659E+00 3.10806738878579E-03 3.12677688919813E-03 2.35422309533692E+00 5.44775592001339E+00 1.53413141414459E-02 4.69894344267948E+00 1.36239281691137E+00 1.53417486887551E-02 4.69894573414394E+00 4.08846954816219E+00 9.06553960912487E-03 6.95778638646494E+00 -5.67061362944946E-02 9.01281023090859E-03 6.95779423719395E+00 5.50755115157491E+00 2.48910543623336E-03 -8.77089554109930E+00 9.08692384098966E-01 2.34370075784527E-03 -8.77088957261153E+00 4.54211057798471E+00 2.48910543623338E-03 8.77089554109930E+00 9.08692384098966E-01 2.34370075784527E-03 8.77088957261153E+00 4.54211057798471E+00 Reduced coordinates (xred) 1.43582074504309E-01 -1.08999666414278E-17 8.33547144151726E-01 3.94153896048926E-04 -1.83099641749077E-01 -6.93883733144411E-03 3.91861314387334E-04 -1.83099848347209E-01 6.73930619023612E-01 6.67013658323723E-04 -1.23656406386302E-01 1.66708979941448E-01 6.67032551685007E-04 -1.23656466687998E-01 5.00284924755392E-01 1.33593730457757E-04 -6.19532326438577E-02 3.80318170752254E-04 1.35946821269476E-04 -6.19532393509716E-02 6.66613785042071E-01 1.04953562980382E-03 -1.03726817870974E-17 1.66860081330158E-01 1.05239752663520E-03 -1.06531544469263E-17 5.00134626471850E-01 1.33593730457744E-04 6.19532326438577E-02 3.80318170752267E-04 1.35946821269463E-04 6.19532393509716E-02 6.66613785042071E-01 6.67013658323717E-04 1.23656406386302E-01 1.66708979941448E-01 6.67032551684982E-04 1.23656466687998E-01 5.00284924755392E-01 3.94153896048889E-04 1.83099641749077E-01 -6.93883733144411E-03 3.91861314387297E-04 1.83099848347209E-01 6.73930619023612E-01 1.08221975488428E-04 -2.30813040555245E-01 1.11191998778394E-01 1.01900032949806E-04 -2.30812883489777E-01 5.55794637081057E-01 1.08221975488382E-04 2.30813040555245E-01 1.11191998778394E-01 1.01900032949759E-04 2.30812883489777E-01 5.55794637081057E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.27648E-05 4.93284E-06 (free atoms) -1.27647979520655E-05 5.25759346715290E-22 -4.75829285809837E-06 7.54278916452136E-07 -5.60144629228522E-06 -2.17666324952686E-06 3.25858256392591E-06 -3.30577914290040E-06 9.31425561931931E-07 -6.14927562906779E-06 -8.67527277097537E-06 -3.41225223560265E-06 -7.92891802829346E-06 -7.31044487260428E-06 1.40345339500802E-06 1.15079504467423E-05 -1.84246268730909E-06 2.19716168840340E-06 8.14485647369756E-06 -7.28314309643256E-07 -1.62234749676589E-06 1.51744890758965E-06 -3.48776048350158E-22 3.52632335033016E-06 1.24966782671962E-06 -3.32379186172173E-22 -1.02231455066973E-06 1.15079504467423E-05 1.84246268730909E-06 2.19716168840340E-06 8.14485647369756E-06 7.28314309643255E-07 -1.62234749676589E-06 -6.14927562906779E-06 8.67527277097537E-06 -3.41225223560265E-06 -7.92891802829346E-06 7.31044487260428E-06 1.40345339500802E-06 7.54278916452136E-07 5.60144629228522E-06 -2.17666324952686E-06 3.25858256392591E-06 3.30577914290040E-06 9.31425561931930E-07 -2.94828264568104E-06 4.03189075761575E-06 4.31598779383002E-06 -1.64035148889750E-06 5.76603123683430E-06 -5.09623428059000E-07 -2.94828264568104E-06 -4.03189075761575E-06 4.31598779383002E-06 -1.64035148889750E-06 -5.76603123683430E-06 -5.09623428059000E-07 Reduced forces (fred) 2.93590352897506E-04 9.72264583696233E-21 3.88861116714333E-05 -1.73484150783991E-05 2.12854959106838E-04 1.77883061670217E-05 -7.49473989702958E-05 1.25619607430215E-04 -7.61187247087342E-06 1.41433339468559E-04 3.29660365297064E-04 2.78858879522122E-05 1.82365114650750E-04 2.77796905158963E-04 -1.14694170937904E-05 -2.64682860275073E-04 7.00135821177454E-05 -1.79558251926501E-05 -1.87331698895044E-04 2.76759437664437E-05 1.32582814489315E-05 -3.49013248745618E-05 9.72264583696232E-21 -2.88181092841189E-05 -2.87423600145513E-05 9.72264583696232E-21 8.35464292892680E-06 -2.64682860275073E-04 -7.00135821177454E-05 -1.79558251926501E-05 -1.87331698895044E-04 -2.76759437664437E-05 1.32582814489315E-05 1.41433339468559E-04 -3.29660365297064E-04 2.78858879522122E-05 1.82365114650750E-04 -2.77796905158963E-04 -1.14694170937904E-05 -1.73484150783991E-05 -2.12854959106838E-04 1.77883061670217E-05 -7.49473989702958E-05 -1.25619607430215E-04 -7.61187247087342E-06 6.78105008506639E-05 -1.53211848789398E-04 -3.52714699007599E-05 3.77280842446425E-05 -2.19109186999703E-04 4.16478643178781E-06 6.78105008506639E-05 1.53211848789398E-04 -3.52714699007599E-05 3.77280842446425E-05 2.19109186999703E-04 4.16478643178781E-06 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228212535325E+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 5.00407957327149E-16 5.00407957327149E-16 8.17228212535325E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14257457755874E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228212535325E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.73164420772353E-07 0.00000000000000E+00 2.24154212509755E-09 0.00000000000000E+00 -2.17489649727558E-08 0.00000000000000E+00 2.24154212509755E-09 0.00000000000000E+00 -8.38145732127342E-09 Total energy (etotal) [Ha]= -9.38514725825653E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.13565E-09 Relative =-3.34108E-11 --- Iteration: ( 26/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472585129 -9.385E+01 4.786E-09 2.734E-07 ETOT 2 -93.851472585104 2.484E-11 4.840E-09 1.085E-07 ETOT 3 -93.851472584842 2.627E-10 4.035E-09 2.294E-08 ETOT 4 -93.851472584873 -3.104E-11 5.080E-09 2.058E-09 At SCF step 4 nres2 = 2.06E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.71813278E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.20837620E-08 sigma(3 1)= 1.39851391E-09 sigma(3 3)= 1.99738489E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22450005 2 2.00000 4.70513857 3 2.00000 4.70617496 4 2.00000 4.74884034 5 2.00000 4.74787660 6 2.00000 4.73693207 7 2.00000 4.73903189 8 2.00000 4.74195820 9 2.00000 4.74302333 10 2.00000 4.73693207 11 2.00000 4.73903189 12 2.00000 4.74884034 13 2.00000 4.74787660 14 2.00000 4.70513857 15 2.00000 4.70617496 16 2.00000 2.07052788 17 2.00000 2.07072703 18 2.00000 2.07052788 19 2.00000 2.07072703 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30236273767999E+00 2.91609707336777E-18 6.81186123435812E+00 9.04361133004590E-03 -6.95781580323875E+00 -5.67012600061307E-02 9.00610773288550E-03 -6.95781938523070E+00 5.50756640353382E+00 1.53378704755258E-02 -4.69895845215665E+00 1.36238575123313E+00 1.53379960899985E-02 -4.69895884316497E+00 4.08849229835822E+00 3.09787049833138E-03 -2.35421598819179E+00 3.11381591505983E-03 3.14461549341184E-03 -2.35421545103191E+00 5.44777153413620E+00 2.41629606444394E-02 -3.10666144568406E-16 1.36364297972517E+00 2.42231095697070E-02 -1.54550234479206E-16 4.08724896973495E+00 3.09787049833138E-03 2.35421598819179E+00 3.11381591505993E-03 3.14461549341182E-03 2.35421545103191E+00 5.44777153413620E+00 1.53378704755263E-02 4.69895845215665E+00 1.36238575123313E+00 1.53379960899985E-02 4.69895884316497E+00 4.08849229835822E+00 9.04361133004590E-03 6.95781580323875E+00 -5.67012600061307E-02 9.00610773288550E-03 6.95781938523070E+00 5.50756640353382E+00 2.47897862944120E-03 -8.77090477871967E+00 9.08730054449207E-01 2.33828545593932E-03 -8.77090005761518E+00 4.54211329512947E+00 2.47897862944123E-03 8.77090477871967E+00 9.08730054449207E-01 2.33828545593933E-03 8.77090005761518E+00 4.54211329512947E+00 Reduced coordinates (xred) 1.43580988594782E-01 -1.08997396255595E-17 8.33530867972470E-01 3.93200492610710E-04 -1.83100415874704E-01 -6.93822860478401E-03 3.91569901429808E-04 -1.83100510137650E-01 6.73931315805223E-01 6.66863933718523E-04 -1.23656801372543E-01 1.66707826050671E-01 6.66869395217326E-04 -1.23656811662236E-01 5.00286840395452E-01 1.34690021666588E-04 -6.19530523208367E-02 3.81020927040490E-04 1.36722412757028E-04 -6.19530381850503E-02 6.66614538837145E-01 1.05056350627997E-03 -1.03727682916688E-17 1.66861666347787E-01 1.05317867694377E-03 -1.06532119180110E-17 5.00134700950611E-01 1.34690021666575E-04 6.19530523208367E-02 3.81020927040503E-04 1.36722412757015E-04 6.19530381850503E-02 6.66614538837145E-01 6.66863933718519E-04 1.23656801372543E-01 1.66707826050671E-01 6.66869395217301E-04 1.23656811662236E-01 5.00286840395452E-01 3.93200492610673E-04 1.83100415874704E-01 -6.93822860478401E-03 3.91569901429771E-04 1.83100510137650E-01 6.73931315805223E-01 1.07781679540943E-04 -2.30813283650518E-01 1.11196415337591E-01 1.01664585040851E-04 -2.30813159410926E-01 5.55794005054379E-01 1.07781679540897E-04 2.30813283650518E-01 1.11196415337591E-01 1.01664585040805E-04 2.30813159410926E-01 5.55794005054379E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.13345E-05 4.73370E-06 (free atoms) -1.13344523569459E-05 6.14460303780645E-22 -2.93289431730351E-06 2.26512415705270E-06 8.55292624686257E-07 -1.44199484684990E-06 2.53539102304519E-06 2.05013598594464E-06 1.60838373036504E-06 -6.01191435218436E-06 -6.61339590296489E-06 4.41504366222535E-06 -6.91697043483916E-06 -5.65128434058249E-06 -5.15557918223279E-06 1.02767987181448E-05 -8.10481547910210E-06 2.18133676362336E-06 7.00327291232845E-06 -7.94438449558893E-06 -2.28990284883119E-06 2.79080825167482E-06 -2.50462455792831E-22 -1.91841872686713E-07 8.44054710236862E-07 -1.31258181130293E-22 8.46926053290224E-07 1.02767987181448E-05 8.10481547910210E-06 2.18133676362336E-06 7.00327291232845E-06 7.94438449558893E-06 -2.28990284883119E-06 -6.01191435218436E-06 6.61339590296489E-06 4.41504366222535E-06 -6.91697043483916E-06 5.65128434058249E-06 -5.15557918223279E-06 2.26512415705270E-06 -8.55292624686258E-07 -1.44199484684990E-06 2.53539102304519E-06 -2.05013598594464E-06 1.60838373036504E-06 -3.53246822599826E-06 2.73928121272116E-06 3.02872586913611E-06 -1.76943910003222E-06 3.37101613201851E-06 -1.20710807908598E-06 -3.53246822599826E-06 -2.73928121272116E-06 3.02872586913611E-06 -1.76943910003222E-06 -3.37101613201851E-06 -1.20710807908598E-06 Reduced forces (fred) 2.60692404209755E-04 3.02383997447717E-21 2.39684813990222E-05 -5.20978556122120E-05 -3.25011197380778E-05 1.17844091620677E-05 -5.83139935300394E-05 -7.79051674658961E-05 -1.31441884203955E-05 1.38274030100240E-04 2.51309044312666E-04 -3.60810450174050E-05 1.59090320001301E-04 2.14748804942135E-04 4.21329207129917E-05 -2.36366370517329E-04 3.07982988205880E-04 -1.78265303783530E-05 -1.61075276983554E-04 3.01886610832379E-04 1.87137645955958E-05 -6.41885897885209E-05 3.02383997447717E-21 1.56778862774455E-06 -1.94132583354478E-05 3.02383997447717E-21 -6.92133065786610E-06 -2.36366370517329E-04 -3.07982988205880E-04 -1.78265303783530E-05 -1.61075276983554E-04 -3.01886610832379E-04 1.87137645955958E-05 1.38274030100240E-04 -2.51309044312666E-04 -3.60810450174050E-05 1.59090320001301E-04 -2.14748804942135E-04 4.21329207129917E-05 -5.20978556122120E-05 3.25011197380778E-05 1.17844091620677E-05 -5.83139935300394E-05 7.79051674658961E-05 -1.31441884203955E-05 8.12467691979600E-05 -1.04092686083404E-04 -2.47516452361873E-05 4.06970993007411E-05 -1.28098613016703E-04 9.86484489723525E-06 8.12467691979600E-05 1.04092686083404E-04 -2.47516452361873E-05 4.06970993007411E-05 1.28098613016703E-04 9.86484489723525E-06 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229630730736E+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 5.00408825721385E-16 5.00408825721385E-16 8.17229630730736E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14258697258663E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229630730736E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.71813277638534E-07 0.00000000000000E+00 1.39851391029555E-09 0.00000000000000E+00 -1.20837620055909E-08 0.00000000000000E+00 1.39851391029555E-09 0.00000000000000E+00 1.99738488602778E-09 Total energy (etotal) [Ha]= -9.38514725848725E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.30727E-09 Relative =-2.45843E-11 --- Iteration: ( 27/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472587157 -9.385E+01 5.036E-09 2.395E-07 ETOT 2 -93.851472587147 1.040E-11 4.988E-09 1.500E-08 ETOT 3 -93.851472587136 1.131E-11 4.170E-09 1.362E-08 ETOT 4 -93.851472587111 2.422E-11 5.169E-09 5.471E-10 At SCF step 4 nres2 = 5.47E-10 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70761901E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.91777265E-09 sigma(3 1)= 6.81960348E-10 sigma(3 3)= 8.65917082E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22450641 2 2.00000 4.70515126 3 2.00000 4.70618479 4 2.00000 4.74882174 5 2.00000 4.74785685 6 2.00000 4.73691386 7 2.00000 4.73901849 8 2.00000 4.74195471 9 2.00000 4.74302866 10 2.00000 4.73691386 11 2.00000 4.73901849 12 2.00000 4.74882174 13 2.00000 4.74785685 14 2.00000 4.70515126 15 2.00000 4.70618479 16 2.00000 2.07055558 17 2.00000 2.07074573 18 2.00000 2.07055558 19 2.00000 2.07074573 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30231783024152E+00 2.91797346645453E-18 6.81175640004238E+00 9.02615312864211E-03 -6.95783945160324E+00 -5.66980073363372E-02 9.00249477473388E-03 -6.95783767096053E+00 5.50757794193087E+00 1.53265484193703E-02 -4.69897869659026E+00 1.36238335763556E+00 1.53258778780618E-02 -4.69897589089672E+00 4.08850469502610E+00 3.13422641538660E-03 -2.35421898270821E+00 3.12107672621091E-03 3.17174566155823E-03 -2.35421791897164E+00 5.44778046402628E+00 2.41880407919503E-02 -3.10668936072874E-16 1.36365462126485E+00 2.42428359894989E-02 -1.54552506607257E-16 4.08725598676628E+00 3.13422641538660E-03 2.35421898270821E+00 3.12107672621102E-03 3.17174566155822E-03 2.35421791897164E+00 5.44778046402628E+00 1.53265484193708E-02 4.69897869659026E+00 1.36238335763556E+00 1.53258778780618E-02 4.69897589089672E+00 4.08850469502610E+00 9.02615312864211E-03 6.95783945160324E+00 -5.66980073363372E-02 9.00249477473388E-03 6.95783767096053E+00 5.50757794193087E+00 2.46620122059522E-03 -8.77090534207439E+00 9.08767075336756E-01 2.33213864281473E-03 -8.77090094580660E+00 4.54211047276763E+00 2.46620122059525E-03 8.77090534207439E+00 9.08767075336756E-01 2.33213864281473E-03 8.77090094580660E+00 4.54211047276763E+00 Reduced coordinates (xred) 1.43579036097457E-01 -1.08995213191504E-17 8.33517082298473E-01 3.92441440375763E-04 -1.83101038200085E-01 -6.93782262190515E-03 3.91412816292781E-04 -1.83100991341067E-01 6.73931953388862E-01 6.66371670407414E-04 -1.23657334120796E-01 1.66707341622099E-01 6.66342516437472E-04 -1.23657260286756E-01 5.00287782507983E-01 1.36270713712467E-04 -6.19531311239003E-02 3.81908954707306E-04 1.37901985285132E-04 -6.19531031308328E-02 6.66614865638700E-01 1.05165394747609E-03 -1.03728605112263E-17 1.66862899144842E-01 1.05403634736951E-03 -1.06532830179399E-17 5.00134984961470E-01 1.36270713712455E-04 6.19531311239003E-02 3.81908954707320E-04 1.37901985285119E-04 6.19531031308327E-02 6.66614865638700E-01 6.66371670407411E-04 1.23657334120796E-01 1.66707341622099E-01 6.66342516437447E-04 1.23657260286756E-01 5.00287782507983E-01 3.92441440375725E-04 1.83101038200085E-01 -6.93782262190515E-03 3.91412816292744E-04 1.83100991341067E-01 6.73931953388862E-01 1.07226140025900E-04 -2.30813298475642E-01 1.11200817621560E-01 1.01397332296304E-04 -2.30813182784384E-01 5.55793021123753E-01 1.07226140025855E-04 2.30813298475642E-01 1.11200817621560E-01 1.01397332296257E-04 2.30813182784384E-01 5.55793021123753E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.16418E-05 4.91198E-06 (free atoms) -9.05023729769812E-06 3.92075829955271E-22 -1.41473615944303E-06 2.92250062898525E-06 5.17686486826162E-06 -3.50487113313119E-07 1.26343501592249E-06 5.07179551822144E-06 1.79719014526192E-06 -4.62930288771212E-06 -2.64488673988455E-06 8.59326860770828E-06 -4.78651035998587E-06 -2.55452185154809E-06 -7.79697860692101E-06 7.55394785952598E-06 -1.09954300496748E-05 9.78320307906865E-07 4.89230891306111E-06 -1.16417878018040E-05 -1.56219263866688E-06 4.70442186643875E-06 -4.50154135980881E-22 -3.99036738935464E-06 1.09956516382377E-06 -2.29420324868764E-22 2.21706261645245E-06 7.55394785952598E-06 1.09954300496748E-05 9.78320307906864E-07 4.89230891306111E-06 1.16417878018040E-05 -1.56219263866688E-06 -4.62930288771212E-06 2.64488673988455E-06 8.59326860770828E-06 -4.78651035998587E-06 2.55452185154809E-06 -7.79697860692101E-06 2.92250062898525E-06 -5.17686486826162E-06 -3.50487113313118E-07 1.26343501592249E-06 -5.07179551822144E-06 1.79719014526192E-06 -3.86427613106322E-06 4.66238589265169E-07 1.70775121080862E-06 -1.72897790501583E-06 2.33565715754792E-07 -1.77285144661206E-06 -3.86427613106322E-06 -4.66238589265169E-07 1.70775121080862E-06 -1.72897790501583E-06 -2.33565715754793E-07 -1.77285144661206E-06 Reduced forces (fred) 2.08155457847057E-04 6.15947232418470E-21 1.15616563752758E-05 -6.72175144666608E-05 -1.96720864993941E-04 2.86428783278145E-06 -2.90590053662172E-05 -1.92728229692415E-04 -1.46871872623449E-05 1.06473966417379E-04 1.00505696115613E-04 -7.02268179968498E-05 1.10089738279675E-04 9.70718303588275E-05 6.37192926871164E-05 -1.73740800769098E-04 4.17826341887643E-04 -7.99513262559590E-06 -1.12523105000406E-04 4.42387936468551E-04 1.27667158004660E-05 -1.08201702928091E-04 6.15947232418469E-21 3.26105021483213E-05 -2.52899987679467E-05 6.15947232418469E-21 -1.81185134505819E-05 -1.73740800769098E-04 -4.17826341887643E-04 -7.99513262559590E-06 -1.12523105000406E-04 -4.42387936468551E-04 1.27667158004660E-05 1.06473966417379E-04 -1.00505696115613E-04 -7.02268179968498E-05 1.10089738279675E-04 -9.70718303588275E-05 6.37192926871164E-05 -6.72175144666608E-05 1.96720864993941E-04 2.86428783278145E-06 -2.90590053662172E-05 1.92728229692415E-04 -1.46871872623449E-05 8.88783510144540E-05 -1.77170663920764E-05 -1.39562649487970E-05 3.97664918153641E-05 -8.87549719868211E-06 1.44882839767161E-05 8.88783510144540E-05 1.77170663920764E-05 -1.39562649487970E-05 3.97664918153641E-05 8.87549719868212E-06 1.44882839767161E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230569679335E+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 5.00409400661583E-16 5.00409400661583E-16 8.17230569679335E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14259517899739E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230569679335E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.70761900948927E-07 0.00000000000000E+00 6.81960348329223E-10 0.00000000000000E+00 -5.91777264748205E-09 0.00000000000000E+00 6.81960348329223E-10 0.00000000000000E+00 8.65917081633682E-09 Total energy (etotal) [Ha]= -9.38514725871114E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.23883E-09 Relative =-2.38551E-11 --- Iteration: ( 28/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472589759 -9.385E+01 4.927E-09 2.961E-07 ETOT 2 -93.851472589752 6.992E-12 5.013E-09 9.410E-09 At SCF step 2 nres2 = 9.41E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.70501357E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.40043110E-10 sigma(3 1)= -1.53207357E-10 sigma(3 3)= 1.09249594E-08 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22438426 2 2.00000 4.70516615 3 2.00000 4.70619408 4 2.00000 4.74881973 5 2.00000 4.74797328 6 2.00000 4.73689051 7 2.00000 4.73900037 8 2.00000 4.74215717 9 2.00000 4.74301538 10 2.00000 4.73689051 11 2.00000 4.73900037 12 2.00000 4.74881973 13 2.00000 4.74797328 14 2.00000 4.70516615 15 2.00000 4.70619408 16 2.00000 2.07058221 17 2.00000 2.07076094 18 2.00000 2.07058221 19 2.00000 2.07076094 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30223635939161E+00 2.92110519763484E-18 6.81162058369592E+00 9.00501339692275E-03 -6.95786043051092E+00 -5.66928098717864E-02 8.99635456792081E-03 -6.95785281314815E+00 5.50758471147118E+00 1.53060292600912E-02 -4.69900520598222E+00 1.36238743886301E+00 1.53060890455458E-02 -4.69899871666147E+00 4.08850663014454E+00 3.19077429130112E-03 -2.35423529914127E+00 3.13117334165046E-03 3.21655965254602E-03 -2.35423478930272E+00 5.44778219877458E+00 2.42271675245959E-02 -3.10673203761985E-16 1.36366059287227E+00 2.42743503408169E-02 -1.54556300174603E-16 4.08726256438760E+00 3.19077429130112E-03 2.35423529914127E+00 3.13117334165058E-03 3.21655965254602E-03 2.35423478930272E+00 5.44778219877458E+00 1.53060292600918E-02 4.69900520598222E+00 1.36238743886301E+00 1.53060890455458E-02 4.69899871666147E+00 4.08850663014454E+00 9.00501339692274E-03 6.95786043051092E+00 -5.66928098717864E-02 8.99635456792081E-03 6.95785281314815E+00 5.50758471147118E+00 2.44612749216911E-03 -8.77089955584814E+00 9.08813959200926E-01 2.32385331764044E-03 -8.77089645238162E+00 4.54209674682558E+00 2.44612749216914E-03 8.77089955584814E+00 9.08813959200926E-01 2.32385331764045E-03 8.77089645238162E+00 4.54209674682558E+00 Reduced coordinates (xred) 1.43575493886592E-01 -1.08992200537852E-17 8.33500423246399E-01 3.91522321605356E-04 -1.83101590276603E-01 -6.93718630427919E-03 3.91145850779169E-04 -1.83101389819688E-01 6.73932749434764E-01 6.65479533047453E-04 -1.23658031736374E-01 1.66707833028151E-01 6.65482132415035E-04 -1.23657860964776E-01 5.00287995316110E-01 1.38729317013098E-04 -6.19535605037177E-02 3.83144403516884E-04 1.39850419675906E-04 -6.19535470869138E-02 6.66615045955635E-01 1.05335510976504E-03 -1.03729824413475E-17 1.66863621858802E-01 1.05540653655725E-03 -1.06533934476896E-17 5.00135765854381E-01 1.38729317013086E-04 6.19535605037177E-02 3.83144403516898E-04 1.39850419675893E-04 6.19535470869138E-02 6.66615045955635E-01 6.65479533047452E-04 1.23658031736374E-01 1.66707833028151E-01 6.65482132415010E-04 1.23657860964776E-01 5.00287995316110E-01 3.91522321605318E-04 1.83101590276603E-01 -6.93718630427919E-03 3.91145850779132E-04 1.83101389819688E-01 6.73932749434764E-01 1.06353369224765E-04 -2.30813146206530E-01 1.11206549210819E-01 1.01037100766987E-04 -2.30813064536358E-01 5.55791314913646E-01 1.06353369224720E-04 2.30813146206530E-01 1.11206549210819E-01 1.01037100766941E-04 2.30813064536358E-01 5.55791314913646E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.56704E-06 4.00665E-06 (free atoms) -8.37532578303870E-06 3.76020659993876E-22 1.07203193730946E-06 3.21279052457072E-06 6.37321706052165E-06 9.33254461247413E-07 -2.28872956259793E-07 4.75836374627695E-06 1.56871904193895E-06 -1.70157190811000E-06 2.96276149690259E-06 7.91167102347289E-06 -1.40413313834387E-06 1.54347977133982E-06 -5.50866615747199E-06 3.57192645869666E-06 -8.00264613743938E-06 -1.40889920384817E-06 1.75590243242072E-06 -8.56703881584036E-06 -4.27712722334369E-08 7.32882462087358E-06 -5.85581216280113E-22 -5.31816300638190E-06 1.92705882074454E-06 -2.54818456436530E-22 1.61016772469469E-06 3.57192645869666E-06 8.00264613743938E-06 -1.40889920384817E-06 1.75590243242072E-06 8.56703881584036E-06 -4.27712722334379E-08 -1.70157190811000E-06 -2.96276149690259E-06 7.91167102347289E-06 -1.40413313834387E-06 -1.54347977133982E-06 -5.50866615747199E-06 3.21279052457072E-06 -6.37321706052165E-06 9.33254461247414E-07 -2.28872956259793E-07 -4.75836374627695E-06 1.56871904193895E-06 -4.04343033101946E-06 -2.11321433388684E-06 -3.81965088976764E-07 -1.60288991124469E-06 -3.14912457209589E-06 -1.75336113194002E-06 -4.04343033101946E-06 2.11321433388684E-06 -3.81965088976765E-07 -1.60288991124469E-06 3.14912457209589E-06 -1.75336113194002E-06 Reduced forces (fred) 1.92632493009890E-04 5.19916515306053E-21 -8.76097312838179E-06 -7.38941820651265E-05 -2.42182248299823E-04 -7.62684111580791E-06 5.26407799397524E-06 -1.80817822358524E-04 -1.28200521776439E-05 3.91361538865300E-05 -1.12584936882298E-04 -6.46565972756407E-05 3.22950621819091E-05 -5.86522313109133E-05 4.50185059784340E-05 -8.21543085500231E-05 3.04100553222696E-04 1.15139555417454E-05 -4.03857559456767E-05 3.25547475001934E-04 3.49539928487855E-07 -1.68562966280092E-04 5.19916515306054E-21 4.34616559168947E-05 -4.43223528771245E-05 5.19916515306053E-21 -1.31587835000906E-05 -8.21543085500231E-05 -3.04100553222696E-04 1.15139555417454E-05 -4.03857559456767E-05 -3.25547475001934E-04 3.49539928487855E-07 3.91361538865300E-05 1.12584936882298E-04 -6.46565972756407E-05 3.22950621819091E-05 5.86522313109133E-05 4.50185059784340E-05 -7.38941820651265E-05 2.42182248299823E-04 -7.62684111580791E-06 5.26407799397524E-06 1.80817822358524E-04 -1.28200521776439E-05 9.29988976134476E-05 8.03021446876999E-05 3.12153562225394E-06 3.68664679586278E-05 1.19666733739644E-04 1.43290038539601E-05 9.29988976134476E-05 -8.03021446876999E-05 3.12153562225395E-06 3.68664679586278E-05 -1.19666733739644E-04 1.43290038539601E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230608853845E+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 5.00409424649052E-16 5.00409424649052E-16 8.17230608853845E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14259552138261E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17230608853845E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.70501357281205E-07 0.00000000000000E+00 -1.53207357054950E-10 0.00000000000000E+00 -5.40043109799955E-10 0.00000000000000E+00 -1.53207357054950E-10 0.00000000000000E+00 1.09249594014519E-08 Total energy (etotal) [Ha]= -9.38514725897519E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-2.64055E-09 Relative =-2.81354E-11 --- Iteration: ( 29/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472591183 -9.385E+01 4.942E-09 5.168E-06 ETOT 2 -93.851472590943 2.407E-10 4.839E-09 1.529E-07 ETOT 3 -93.851472590771 1.719E-10 4.955E-09 1.335E-07 ETOT 4 -93.851472590614 1.568E-10 4.835E-09 8.587E-09 At SCF step 4 nres2 = 8.59E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.65028098E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.76335554E-09 sigma(3 1)= -6.50181464E-11 sigma(3 3)= 2.70023018E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22452439 2 2.00000 4.70517164 3 2.00000 4.70619938 4 2.00000 4.74883608 5 2.00000 4.74825962 6 2.00000 4.73688042 7 2.00000 4.73898982 8 2.00000 4.74213250 9 2.00000 4.74299158 10 2.00000 4.73688042 11 2.00000 4.73898982 12 2.00000 4.74883608 13 2.00000 4.74825962 14 2.00000 4.70517164 15 2.00000 4.70619938 16 2.00000 2.07059083 17 2.00000 2.07076885 18 2.00000 2.07059083 19 2.00000 2.07076885 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30210281127518E+00 2.92629780608121E-18 6.81162681451973E+00 8.98706518494591E-03 -6.95786747275279E+00 -5.66934077430603E-02 8.98690187150360E-03 -6.95785639848485E+00 5.50757018781215E+00 1.52859463186777E-02 -4.69901738061221E+00 1.36238730596661E+00 1.52909613582680E-02 -4.69900847609625E+00 4.08849110997382E+00 3.23746362004816E-03 -2.35425204511472E+00 3.13282634418394E-03 3.26665359156655E-03 -2.35425169540937E+00 5.44776930600976E+00 2.42633887916345E-02 -3.10677783352095E-16 1.36365520667646E+00 2.43201489693365E-02 -1.54561777784736E-16 4.08725883802152E+00 3.23746362004816E-03 2.35425204511472E+00 3.13282634418405E-03 3.26665359156656E-03 2.35425169540937E+00 5.44776930600976E+00 1.52859463186783E-02 4.69901738061221E+00 1.36238730596661E+00 1.52909613582680E-02 4.69900847609625E+00 4.08849110997382E+00 8.98706518494589E-03 6.95786747275279E+00 -5.66934077430603E-02 8.98690187150359E-03 6.95785639848485E+00 5.50757018781215E+00 2.43619866095137E-03 -8.77088999701683E+00 9.08846914792442E-01 2.32537452860643E-03 -8.77088607027586E+00 4.54205504844307E+00 2.43619866095140E-03 8.77088999701683E+00 9.08846914792442E-01 2.32537452860644E-03 8.77088607027586E+00 4.54205504844307E+00 Reduced coordinates (xred) 1.43569687446747E-01 -1.08990934464030E-17 8.33502743128313E-01 3.90741964562884E-04 -1.83101775598758E-01 -6.93727242520177E-03 3.90734863978421E-04 -1.83101484170654E-01 6.73932231537968E-01 6.64606361681650E-04 -1.23658352121374E-01 1.66708128270593E-01 6.64824406881219E-04 -1.23658117792007E-01 5.00287031015097E-01 1.40759287828187E-04 -6.19540011872294E-02 3.83347388623207E-04 1.42028417024625E-04 -6.19539919844571E-02 6.66614713949140E-01 1.05492994746237E-03 -1.03730942776827E-17 1.66863274573883E-01 1.05739778127549E-03 -1.06535315907428E-17 5.00136244414408E-01 1.40759287828175E-04 6.19540011872294E-02 3.83347388623221E-04 1.42028417024612E-04 6.19539919844571E-02 6.66614713949140E-01 6.64606361681648E-04 1.23658352121374E-01 1.66708128270593E-01 6.64824406881194E-04 1.23658117792007E-01 5.00287031015097E-01 3.90741964562847E-04 1.83101775598758E-01 -6.93727242520177E-03 3.90734863978384E-04 1.83101484170654E-01 6.73932231537968E-01 1.05921680910950E-04 -2.30812894658338E-01 1.11210789608799E-01 1.01103240374204E-04 -2.30812791323049E-01 5.55787251034837E-01 1.05921680910905E-04 2.30812894658338E-01 1.11210789608799E-01 1.01103240374158E-04 2.30812791323049E-01 5.55787251034837E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.68926E-06 2.68410E-06 (free atoms) 6.86343383906976E-07 -8.63752484399567E-23 6.12027391777056E-07 3.32332251336756E-06 5.03393639869615E-06 1.57362195880102E-06 -9.05666202709323E-07 2.32898565416982E-06 1.61943640166837E-06 1.06872641004471E-06 4.26878380351632E-06 4.51160994506908E-06 1.09082905906468E-06 2.33013656262526E-06 -1.36434661511224E-06 -6.60179594692212E-07 -1.77938219171736E-06 -2.19740214453809E-06 -2.36994776450432E-06 -1.91341397537034E-06 3.51104339402117E-07 7.68926214307592E-06 -5.15180350595217E-22 -4.55989430844493E-06 9.82833726147605E-07 -1.04530045870111E-22 5.20425790776258E-07 -6.60179594692212E-07 1.77938219171736E-06 -2.19740214453809E-06 -2.36994776450432E-06 1.91341397537034E-06 3.51104339402117E-07 1.06872641004471E-06 -4.26878380351632E-06 4.51160994506908E-06 1.09082905906468E-06 -2.33013656262526E-06 -1.36434661511224E-06 3.32332251336756E-06 -5.03393639869615E-06 1.57362195880102E-06 -9.05666202709323E-07 -2.32898565416982E-06 1.61943640166837E-06 -4.33738605111120E-06 -2.46338749562692E-06 -3.03659053784923E-06 -1.88891799602514E-06 -3.58185418058838E-06 2.56287215504780E-07 -4.33738605111120E-06 2.46338749562692E-06 -3.03659053784923E-06 -1.88891799602514E-06 3.58185418058838E-06 2.56287215504780E-07 Reduced forces (fred) -1.57858978298605E-05 1.68525580710484E-21 -5.00166583423876E-06 -7.64364178074539E-05 -1.91289583150454E-04 -1.28600962850532E-05 2.08303226623144E-05 -8.85014548584531E-05 -1.32345052358339E-05 -2.45807074310283E-05 -1.62213784533620E-04 -3.68701885288883E-05 -2.50890683584876E-05 -8.85451893797597E-05 1.11498373153729E-05 1.51841306779209E-05 6.76165232852596E-05 1.79578093694583E-05 5.45087985835993E-05 7.27097310640731E-05 -2.86932676908722E-06 -1.76853029290746E-04 1.68525580710484E-21 3.72647823883620E-05 -2.26051757013949E-05 1.68525580710484E-21 -4.25307091145766E-06 1.51841306779209E-05 -6.76165232852596E-05 1.79578093694583E-05 5.45087985835993E-05 -7.27097310640731E-05 -2.86932676908722E-06 -2.45807074310283E-05 1.62213784533620E-04 -3.68701885288883E-05 -2.50890683584876E-05 8.85451893797597E-05 1.11498373153729E-05 -7.64364178074539E-05 1.91289583150454E-04 -1.28600962850532E-05 2.08303226623144E-05 8.85014548584531E-05 -1.32345052358339E-05 9.97598791755577E-05 9.36087248338228E-05 2.48159009707620E-05 4.34451139085783E-05 1.36110458862358E-04 -2.09445365806338E-06 9.97598791755577E-05 -9.36087248338228E-05 2.48159009707620E-05 4.34451139085783E-05 -1.36110458862358E-04 -2.09445365806338E-06 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229081808927E+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 5.00408489603717E-16 5.00408489603717E-16 8.17229081808927E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14258217501002E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17229081808927E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.65028097759087E-07 0.00000000000000E+00 -6.50181464015037E-11 0.00000000000000E+00 -3.76335553700451E-09 0.00000000000000E+00 -6.50181464015037E-11 0.00000000000000E+00 2.70023017622878E-09 Total energy (etotal) [Ha]= -9.38514725906140E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-8.62087E-10 Relative =-9.18566E-12 --- Iteration: ( 30/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472591353 -9.385E+01 4.913E-09 1.901E-07 ETOT 2 -93.851472591333 2.012E-11 4.958E-09 5.101E-08 ETOT 3 -93.851472591194 1.388E-10 5.448E-09 1.910E-08 ETOT 4 -93.851472591208 -1.324E-11 4.986E-09 1.114E-09 At SCF step 4 nres2 = 1.11E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.66533820E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.22908602E-09 sigma(3 1)= -1.37922603E-10 sigma(3 3)= 3.78038755E-10 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22452322 2 2.00000 4.70516604 3 2.00000 4.70619299 4 2.00000 4.74885293 5 2.00000 4.74827522 6 2.00000 4.73688785 7 2.00000 4.73899706 8 2.00000 4.74212888 9 2.00000 4.74298536 10 2.00000 4.73688785 11 2.00000 4.73899706 12 2.00000 4.74885293 13 2.00000 4.74827522 14 2.00000 4.70516604 15 2.00000 4.70619299 16 2.00000 2.07057413 17 2.00000 2.07075217 18 2.00000 2.07057413 19 2.00000 2.07075217 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30213680245495E+00 2.92446620968070E-18 6.81160652874592E+00 8.99825658509765E-03 -6.95785098412425E+00 -5.66901885187506E-02 8.98981714135296E-03 -6.95784385705228E+00 5.50757278268001E+00 1.52896695165431E-02 -4.69900520429464E+00 1.36239474448850E+00 1.52927208435103E-02 -4.69899930777818E+00 4.08848925203008E+00 3.22944980409824E-03 -2.35425080260523E+00 3.13108572424279E-03 3.25370874757286E-03 -2.35425077137264E+00 5.44776914657017E+00 2.42623979151264E-02 -3.10677401000977E-16 1.36364997379231E+00 2.43067603024719E-02 -1.54560672151264E-16 4.08725838107983E+00 3.22944980409824E-03 2.35425080260523E+00 3.13108572424291E-03 3.25370874757287E-03 2.35425077137264E+00 5.44776914657017E+00 1.52896695165437E-02 4.69900520429464E+00 1.36239474448850E+00 1.52927208435103E-02 4.69899930777818E+00 4.08848925203008E+00 8.99825658509763E-03 6.95785098412425E+00 -5.66901885187506E-02 8.98981714135296E-03 6.95784385705228E+00 5.50757278268001E+00 2.43175344714830E-03 -8.77088549426537E+00 9.08833759416453E-01 2.32138323104588E-03 -8.77088340133755E+00 4.54206568332416E+00 2.43175344714833E-03 8.77088549426537E+00 9.08833759416453E-01 2.32138323104589E-03 8.77088340133755E+00 4.54206568332416E+00 Reduced coordinates (xred) 1.43571165324128E-01 -1.08991089582714E-17 8.33500440297683E-01 3.91228547178177E-04 -1.83101341687480E-01 -6.93687999909129E-03 3.90861614841437E-04 -1.83101154132955E-01 6.73932694139409E-01 6.64768239849710E-04 -1.23658031691964E-01 1.66709074371546E-01 6.64900906239581E-04 -1.23657876520478E-01 5.00286911367855E-01 1.40410861047756E-04 -6.19539684896113E-02 3.83134480647496E-04 1.41465597720551E-04 -6.19539676677012E-02 6.66614837945191E-01 1.05488686587506E-03 -1.03730757836601E-17 1.66862670174971E-01 1.05681566532485E-03 -1.06535017588196E-17 5.00136296167953E-01 1.40410861047743E-04 6.19539684896113E-02 3.83134480647510E-04 1.41465597720539E-04 6.19539676677011E-02 6.66614837945191E-01 6.64768239849708E-04 1.23658031691964E-01 1.66709074371546E-01 6.64900906239556E-04 1.23657876520478E-01 5.00286911367855E-01 3.91228547178139E-04 1.83101341687480E-01 -6.93687999909129E-03 3.90861614841400E-04 1.83101154132955E-01 6.73932694139409E-01 1.05728410745599E-04 -2.30812776164878E-01 1.11209203795639E-01 1.00929705697658E-04 -2.30812721087830E-01 5.55788672016657E-01 1.05728410745554E-04 2.30812776164878E-01 1.11209203795639E-01 1.00929705697612E-04 2.30812721087830E-01 5.55788672016657E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.24113E-06 1.78125E-06 (free atoms) -6.17538766947173E-07 9.28807121910681E-23 1.18984389364692E-07 1.98404774235968E-06 2.04100233364733E-06 1.50795298865593E-06 -7.84936926950172E-07 2.05370433720677E-07 6.28160001450695E-07 8.03618337996654E-07 2.07208790274107E-06 2.08355866882089E-06 5.01191958854509E-07 5.62699515400118E-07 5.10911118299666E-08 3.22305663943439E-07 -9.20338401359717E-07 -9.40861777516832E-07 -1.20764878471886E-06 -9.34815093805515E-07 -2.34436925154968E-07 7.24113078139353E-06 -3.88324013205543E-22 -2.50446680547910E-06 2.23046627855716E-06 -8.15093009555516E-23 -3.69183839227294E-07 3.22305663943439E-07 9.20338401359717E-07 -9.40861777516832E-07 -1.20764878471886E-06 9.34815093805515E-07 -2.34436925154968E-07 8.03618337996654E-07 -2.07208790274107E-06 2.08355866882089E-06 5.01191958854509E-07 -5.62699515400118E-07 5.10911118299666E-08 1.98404774235968E-06 -2.04100233364733E-06 1.50795298865593E-06 -7.84936926950172E-07 -2.05370433720677E-07 6.28160001450696E-07 -4.11369799107022E-06 -1.40729194634144E-06 -2.38494041966472E-06 -1.93190914691680E-06 -2.01212787112080E-06 6.66809479249886E-07 -4.11369799107022E-06 1.40729194634144E-06 -2.38494041966472E-06 -1.93190914691680E-06 2.01212787112080E-06 6.66809479249886E-07 Reduced forces (fred) 1.42033916397850E-05 -2.09256000210720E-21 -9.72374823372529E-07 -4.56330980742727E-05 -7.75580886785984E-05 -1.23234277103707E-05 1.80535493198540E-05 -7.80407648138573E-06 -5.13350510702843E-06 -1.84832217739230E-05 -7.87393403041606E-05 -1.70274437125633E-05 -1.15274150536537E-05 -2.13825815852045E-05 -4.17531334209730E-07 -7.41303027069910E-06 3.49728592516692E-05 7.68899441023962E-06 2.77759220485337E-05 3.55229735646095E-05 1.91588631842158E-06 -1.66546007972051E-04 -2.09256000210719E-21 2.04672266725332E-05 -5.13007244068147E-05 -2.09256000210719E-21 3.01707705000130E-06 -7.41303027069910E-06 -3.49728592516692E-05 7.68899441023962E-06 2.77759220485337E-05 -3.55229735646096E-05 1.91588631842158E-06 -1.84832217739230E-05 7.87393403041606E-05 -1.70274437125633E-05 -1.15274150536537E-05 2.13825815852045E-05 -4.17531334209730E-07 -4.56330980742727E-05 7.75580886785984E-05 -1.23234277103707E-05 1.80535493198540E-05 7.80407648138572E-06 -5.13350510702844E-06 9.46150537946150E-05 5.34770939609746E-05 1.94904224975050E-05 4.44339103790863E-05 7.64608591025905E-05 -5.44935981157492E-06 9.46150537946150E-05 -5.34770939609746E-05 1.94904224975050E-05 4.44339103790863E-05 -7.64608591025905E-05 -5.44935981157492E-06 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228905879542E+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 5.00408381878037E-16 5.00408381878037E-16 8.17228905879542E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14258063738720E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228905879542E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.66533820127314E-07 0.00000000000000E+00 -1.37922602692865E-10 0.00000000000000E+00 -8.22908602315876E-09 0.00000000000000E+00 -1.37922602692865E-10 0.00000000000000E+00 3.78038754705705E-10 Total energy (etotal) [Ha]= -9.38514725912076E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-5.93587E-10 Relative =-6.32475E-12 --- Iteration: ( 31/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472591853 -9.385E+01 4.873E-09 3.306E-06 ETOT 2 -93.851472591585 2.674E-10 4.789E-09 4.296E-08 ETOT 3 -93.851472591569 1.609E-11 5.911E-09 2.354E-08 ETOT 4 -93.851472591542 2.751E-11 4.940E-09 2.634E-09 At SCF step 4 nres2 = 2.63E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67270923E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.99466189E-09 sigma(3 1)= -7.09277816E-10 sigma(3 3)= -2.60327239E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22439195 2 2.00000 4.70516201 3 2.00000 4.70618350 4 2.00000 4.74886779 5 2.00000 4.74828843 6 2.00000 4.73689019 7 2.00000 4.73886326 8 2.00000 4.74211745 9 2.00000 4.74297260 10 2.00000 4.73689019 11 2.00000 4.73886326 12 2.00000 4.74886779 13 2.00000 4.74828843 14 2.00000 4.70516201 15 2.00000 4.70618350 16 2.00000 2.07056892 17 2.00000 2.07074216 18 2.00000 2.07056892 19 2.00000 2.07074216 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30216935708856E+00 2.92226742861628E-18 6.81149462684636E+00 9.00396989132313E-03 -6.95784067638106E+00 -5.66791514635790E-02 8.98682332569656E-03 -6.95784049840454E+00 5.50757910485277E+00 1.52931884200715E-02 -4.69899824236851E+00 1.36240876740525E+00 1.52949693485244E-02 -4.69899833825261E+00 4.08848991461932E+00 3.23373115265079E-03 -2.35425593295378E+00 3.13271970971798E-03 3.24573782213819E-03 -2.35425689292734E+00 5.44776865174880E+00 2.42846356649346E-02 -3.10678765955239E-16 1.36364288950025E+00 2.43016280048524E-02 -1.54560461784048E-16 4.08725817994140E+00 3.23373115265079E-03 2.35425593295378E+00 3.13271970971810E-03 3.24573782213819E-03 2.35425689292734E+00 5.44776865174880E+00 1.52931884200720E-02 4.69899824236851E+00 1.36240876740525E+00 1.52949693485244E-02 4.69899833825261E+00 4.08848991461932E+00 9.00396989132311E-03 6.95784067638106E+00 -5.66791514635790E-02 8.98682332569655E-03 6.95784049840454E+00 5.50757910485277E+00 2.41337700607757E-03 -8.77088894527758E+00 9.08828255672749E-01 2.31013230699154E-03 -8.77089273301802E+00 4.54208073409194E+00 2.41337700607760E-03 8.77088894527758E+00 9.08828255672749E-01 2.31013230699154E-03 8.77089273301802E+00 4.54208073409194E+00 Reduced coordinates (xred) 1.43572580742981E-01 -1.08989865047427E-17 8.33487250582387E-01 3.91476951796676E-04 -1.83101070431081E-01 -6.93553363934654E-03 3.90731448943332E-04 -1.83101065747488E-01 6.73933874567862E-01 6.64921235655291E-04 -1.23657848483382E-01 1.66710890916417E-01 6.64998667327151E-04 -1.23657851006648E-01 5.00287294441807E-01 1.40597006636997E-04 -6.19541034987836E-02 3.83334654248563E-04 1.41119035745130E-04 -6.19541287612457E-02 6.66615179796051E-01 1.05585372456237E-03 -1.03731002880412E-17 1.66861904032948E-01 1.05659252195009E-03 -1.06534958987303E-17 5.00136573461114E-01 1.40597006636985E-04 6.19541034987836E-02 3.83334654248577E-04 1.41119035745118E-04 6.19541287612457E-02 6.66615179796051E-01 6.64921235655290E-04 1.23657848483382E-01 1.66710890916417E-01 6.64998667327126E-04 1.23657851006648E-01 5.00287294441807E-01 3.91476951796639E-04 1.83101070431081E-01 -6.93553363934654E-03 3.90731448943295E-04 1.83101065747488E-01 6.73933874567862E-01 1.04929435046872E-04 -2.30812866980989E-01 1.11208597462108E-01 1.00440535086600E-04 -2.30812966658369E-01 5.55790849200784E-01 1.04929435046826E-04 2.30812866980989E-01 1.11208597462108E-01 1.00440535086553E-04 2.30812966658369E-01 5.55790849200784E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.04906E-06 1.65387E-06 (free atoms) -1.60965990880491E-06 8.10704485163709E-23 5.27372744609810E-07 7.45924085786141E-07 -1.58586581586759E-06 6.25890004487428E-07 -1.71557466186329E-07 -1.91331959214077E-06 -6.37113331630361E-08 9.93013581587328E-07 6.42182001119315E-08 -2.19858039012975E-06 -1.21757316148027E-08 -3.74953118177275E-07 2.78761238860761E-06 9.91736051455834E-07 2.75640879713504E-06 -2.80334863355681E-07 -2.90523669269758E-07 2.64634372618109E-06 -1.15762923393981E-07 5.04905973439669E-06 -3.26658536356952E-22 5.06039319668694E-07 2.72956742093818E-06 -1.84630594490759E-22 -1.50080386048951E-06 9.91736051455834E-07 -2.75640879713504E-06 -2.80334863355681E-07 -2.90523669269758E-07 -2.64634372618109E-06 -1.15762923393980E-07 9.93013581587328E-07 -6.42182001119317E-08 -2.19858039012975E-06 -1.21757316148027E-08 3.74953118177275E-07 2.78761238860761E-06 7.45924085786141E-07 1.58586581586759E-06 6.25890004487428E-07 -1.71557466186329E-07 1.91331959214077E-06 -6.37113331630363E-08 -3.55729305265818E-06 3.95810339978845E-07 -1.96807317796768E-06 -1.78360742236521E-06 4.27537109158903E-07 1.44665619302059E-06 -3.55729305265818E-06 -3.95810339978844E-07 -1.96807317796768E-06 -1.78360742236521E-06 -4.27537109158903E-07 1.44665619302059E-06 Reduced forces (fred) 3.70221779025129E-05 6.64726180942035E-22 -4.30983990906273E-06 -1.71562539730812E-05 6.02629010029683E-05 -5.11495094806079E-06 3.94582172228557E-06 7.27061445013492E-05 5.20667116630770E-07 -2.28393123765086E-05 -2.44029160425340E-06 1.79674236211706E-05 2.80041827140462E-07 1.42482184907365E-05 -2.27811604718172E-05 -2.28099291834842E-05 -1.04743534291131E-04 2.29097615366125E-06 6.68204439320442E-06 -1.00561061594881E-04 9.46047501188721E-07 -1.16128373891124E-04 6.64726180942038E-22 -4.13549709907121E-06 -6.27800506815781E-05 6.64726180942036E-22 1.22649955647571E-05 -2.28099291834842E-05 1.04743534291131E-04 2.29097615366125E-06 6.68204439320442E-06 1.00561061594881E-04 9.46047501188721E-07 -2.28393123765086E-05 2.44029160425340E-06 1.79674236211706E-05 2.80041827140462E-07 -1.42482184907364E-05 -2.27811604718172E-05 -1.71562539730812E-05 -6.02629010029683E-05 -5.11495094806079E-06 3.94582172228557E-06 -7.27061445013492E-05 5.20667116630770E-07 8.18177402111382E-05 -1.50407929191961E-05 1.60836531903762E-05 4.10229707143999E-05 -1.62464101480383E-05 -1.18224854414611E-05 8.18177402111382E-05 1.50407929191961E-05 1.60836531903762E-05 4.10229707143999E-05 1.62464101480383E-05 -1.18224854414611E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228412562631E+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 5.00408079808550E-16 5.00408079808550E-16 8.17228412562631E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14257632579740E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228412562631E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.67270922894809E-07 0.00000000000000E+00 -7.09277816037969E-10 0.00000000000000E+00 -7.99466188637231E-09 0.00000000000000E+00 -7.09277816037969E-10 0.00000000000000E+00 -2.60327238757495E-09 Total energy (etotal) [Ha]= -9.38514725915418E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.34182E-10 Relative =-3.56076E-12 --- Iteration: ( 32/250) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -93.851472591753 -9.385E+01 4.917E-09 8.294E-08 ETOT 2 -93.851472591748 5.286E-12 5.043E-09 1.164E-08 ETOT 3 -93.851472591721 2.655E-11 6.205E-09 8.020E-09 At SCF step 3 nres2 = 8.02E-09 < tolvrs= 1.00E-08 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67116242E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.12536049E-09 sigma(3 1)= -9.74608898E-10 sigma(3 3)= -2.29747805E-09 sigma(2 1)= 0.00000000E+00 Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 2.22439383 2 2.00000 4.70516033 3 2.00000 4.70618072 4 2.00000 4.74887455 5 2.00000 4.74802160 6 2.00000 4.73688811 7 2.00000 4.73900360 8 2.00000 4.74211526 9 2.00000 4.74296450 10 2.00000 4.73688811 11 2.00000 4.73900360 12 2.00000 4.74887455 13 2.00000 4.74802160 14 2.00000 4.70516033 15 2.00000 4.70618072 16 2.00000 2.07056937 17 2.00000 2.07074012 18 2.00000 2.07056937 19 2.00000 2.07074012 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 3.30217145939356E+00 2.92192032983948E-18 6.81143961830422E+00 9.00406666307948E-03 -6.95783924954605E+00 -5.66740397579705E-02 8.98455383454301E-03 -6.95784137888744E+00 5.50758368682515E+00 1.52942706838234E-02 -4.69899579292809E+00 1.36241223256212E+00 1.52945965423785E-02 -4.69899816823773E+00 4.08849454596484E+00 3.24121614998361E-03 -2.35425464644535E+00 3.13343949314046E-03 3.24640090498397E-03 -2.35425619037235E+00 5.44777061948029E+00 2.43024361685560E-02 -3.10680078967003E-16 1.36364207646192E+00 2.43061375613912E-02 -1.54560958422779E-16 4.08725808824207E+00 3.24121614998361E-03 2.35425464644535E+00 3.13343949314058E-03 3.24640090498397E-03 2.35425619037235E+00 5.44777061948029E+00 1.52942706838239E-02 4.69899579292809E+00 1.36241223256212E+00 1.52945965423785E-02 4.69899816823773E+00 4.08849454596484E+00 9.00406666307946E-03 6.95783924954605E+00 -5.66740397579705E-02 8.98455383454301E-03 6.95784137888744E+00 5.50758368682515E+00 2.40117231978403E-03 -8.77088867292234E+00 9.08830542876841E-01 2.30344599231760E-03 -8.77089479414048E+00 4.54208635000701E+00 2.40117231978405E-03 8.77088867292234E+00 9.08830542876841E-01 2.30344599231760E-03 8.77089479414048E+00 4.54208635000701E+00 Reduced coordinates (xred) 1.43572672147546E-01 -1.08989069994012E-17 8.33480506816602E-01 3.91481159264344E-04 -1.83101032882791E-01 -6.93490804115468E-03 3.90632775414918E-04 -1.83101088918091E-01 6.73934425006725E-01 6.64968290601024E-04 -1.23657784024423E-01 1.66711312398262E-01 6.64982458364285E-04 -1.23657846532572E-01 5.00287853558932E-01 1.40922441303641E-04 -6.19540696432986E-02 3.83422724588737E-04 1.41147865434077E-04 -6.19541102729567E-02 6.66615410454957E-01 1.05662765950243E-03 -1.03731335308708E-17 1.66861802011963E-01 1.05678858962569E-03 -1.06535088204084E-17 5.00136554646047E-01 1.40922441303629E-04 6.19540696432986E-02 3.83422724588751E-04 1.41147865434065E-04 6.19541102729567E-02 6.66615410454957E-01 6.64968290601024E-04 1.23657784024423E-01 1.66711312398262E-01 6.64982458364260E-04 1.23657846532572E-01 5.00287853558932E-01 3.91481159264306E-04 1.83101032882791E-01 -6.93490804115468E-03 3.90632775414880E-04 1.83101088918091E-01 6.73934425006725E-01 1.04398796512370E-04 -2.30812859813746E-01 1.11208875646758E-01 1.00149825752950E-04 -2.30813020898434E-01 5.55791527951783E-01 1.04398796512324E-04 2.30812859813746E-01 1.11208875646758E-01 1.00149825752904E-04 2.30813020898434E-01 5.55791527951783E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.46442E-06 1.38879E-06 (free atoms) -1.78422824062872E-06 8.98039442058586E-23 2.03084158553496E-06 1.72357954821333E-07 -1.22901103427656E-06 1.86924557229514E-07 -1.06711941273649E-07 -1.49729522542763E-06 -2.13285035041312E-07 1.15945491141592E-06 -7.39852168789651E-07 -1.49426126614866E-06 2.87229412608258E-08 -4.59344602949690E-07 1.23205947590149E-06 1.06235080561085E-06 1.62693890362545E-06 1.84883848765396E-07 -1.09504069443676E-07 1.63011414781117E-06 -4.15531199597596E-07 4.46441892991981E-06 -2.92815343614812E-22 3.55901432935502E-07 3.07094298481804E-06 -2.07489550821927E-22 -1.09961930329340E-06 1.06235080561085E-06 -1.62693890362545E-06 1.84883848765396E-07 -1.09504069443676E-07 -1.63011414781117E-06 -4.15531199597596E-07 1.15945491141592E-06 7.39852168789651E-07 -1.49426126614866E-06 2.87229412608258E-08 4.59344602949690E-07 1.23205947590149E-06 1.72357954821333E-07 1.22901103427656E-06 1.86924557229514E-07 -1.06711941273649E-07 1.49729522542763E-06 -2.13285035041313E-07 -3.33947319569348E-06 2.50360902543526E-07 -1.64001614370992E-06 -1.74276424375269E-06 5.89527021581680E-07 1.51566390501256E-06 -3.33947319569348E-06 -2.50360902543525E-07 -1.64001614370992E-06 -1.74276424375269E-06 -5.89527021581680E-07 1.51566390501256E-06 Reduced forces (fred) 4.10372495344605E-05 7.39043987462496E-22 -1.65966147031395E-05 -3.96423296089066E-06 4.67024193025093E-05 -1.52760061493225E-06 2.45437464929393E-06 5.68972185662499E-05 1.74302593256865E-06 -2.66674629625661E-05 2.81143824140067E-05 1.22115278103102E-05 -6.60627648998994E-07 1.74550949120882E-05 -1.00687402496254E-05 -2.44340685290496E-05 -6.18236783377669E-05 -1.51092336529268E-06 2.51859359720455E-06 -6.19443376168245E-05 3.39583907773783E-06 -1.02681635388156E-04 7.39043987462498E-22 -2.90852767483084E-06 -7.06316886508149E-05 7.39043987462496E-22 8.98640151299047E-06 -2.44340685290496E-05 6.18236783377669E-05 -1.51092336529268E-06 2.51859359720455E-06 6.19443376168245E-05 3.39583907773783E-06 -2.66674629625661E-05 -2.81143824140067E-05 1.22115278103102E-05 -6.60627648998994E-07 -1.74550949120882E-05 -1.00687402496254E-05 -3.96423296089066E-06 -4.67024193025093E-05 -1.52760061493225E-06 2.45437464929393E-06 -5.68972185662499E-05 1.74302593256865E-06 7.68078835009500E-05 -9.51371429665397E-06 1.34026781005237E-05 4.00835776063118E-05 -2.24020268201038E-05 -1.23864362588001E-05 7.68078835009500E-05 9.51371429665397E-06 1.34026781005237E-05 4.00835776063118E-05 2.24020268201038E-05 -1.23864362588001E-05 Scale of Primitive Cell (acell) [bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228424971792E+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 5.00408087406969E-16 5.00408087406969E-16 8.17228424971792E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.14257643425346E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 2.30000000000000E+01 3.80000000000000E+01 8.17228424971792E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.67116241657982E-07 0.00000000000000E+00 -9.74608897532696E-10 0.00000000000000E+00 -8.12536049495148E-09 0.00000000000000E+00 -9.74608897532696E-10 0.00000000000000E+00 -2.29747804576807E-09 Total energy (etotal) [Ha]= -9.38514725917215E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.79710E-10 Relative =-1.91484E-12 At Broyd/MD step 32, gradients are converged : max grad (force/stress) = 4.4644E-06 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.1324E-11; max= 6.2045E-09 reduced coordinates (array xred) for 19 atoms 0.143572672148 -0.000000000000 0.833480506817 0.000391481159 -0.183101032883 -0.006934908041 0.000390632775 -0.183101088918 0.673934425007 0.000664968291 -0.123657784024 0.166711312398 0.000664982458 -0.123657846533 0.500287853559 0.000140922441 -0.061954069643 0.000383422725 0.000141147865 -0.061954110273 0.666615410455 0.001056627660 -0.000000000000 0.166861802012 0.001056788590 -0.000000000000 0.500136554646 0.000140922441 0.061954069643 0.000383422725 0.000141147865 0.061954110273 0.666615410455 0.000664968291 0.123657784024 0.166711312398 0.000664982458 0.123657846533 0.500287853559 0.000391481159 0.183101032883 -0.006934908041 0.000390632775 0.183101088918 0.673934425007 0.000104398797 -0.230812859814 0.111208875647 0.000100149826 -0.230813020898 0.555791527952 0.000104398797 0.230812859814 0.111208875647 0.000100149826 0.230813020898 0.555791527952 rms dE/dt= 3.4164E-05; max dE/dt= 8.2062E-05; dE/dt below (all hartree) 1 0.000046291020 0.000000000000 -0.000016305101 2 0.000001289537 0.000046702419 -0.000001236086 3 0.000007708145 0.000056897219 0.000002034540 4 -0.000021413693 0.000028114382 0.000012503042 5 0.000004593143 0.000017455095 -0.000009777226 6 -0.000019180298 -0.000061823678 -0.000001219409 7 0.000007772364 -0.000061944338 0.000003687353 8 -0.000097427865 0.000000000000 -0.000002617014 9 -0.000065377918 0.000000000000 0.000009277916 10 -0.000019180298 0.000061823678 -0.000001219409 11 0.000007772364 0.000061944338 0.000003687353 12 -0.000021413693 -0.000028114382 0.000012503042 13 0.000004593143 -0.000017455095 -0.000009777226 14 0.000001289537 -0.000046702419 -0.000001236086 15 0.000007708145 -0.000056897219 0.000002034540 16 0.000082061654 -0.000009513714 0.000013694192 17 0.000045337348 -0.000022402027 -0.000012094922 18 0.000082061654 0.000009513714 0.000013694192 19 0.000045337348 0.000022402027 -0.000012094922 cartesian coordinates (angstrom) at end: 1 1.74743387516745 0.00000000000000 3.60445860369356 2 0.00476474686273 -3.68192995189272 -0.02999061015864 3 0.00475442111859 -3.68193107869165 2.91448776146996 4 0.00809337946789 -2.48660147687784 0.72095750217609 5 0.00809355190481 -2.48660273383757 2.16353813116911 6 0.00171517771469 -1.24581790211599 0.00165814476427 7 0.00171792136886 -1.24581871912697 2.88283604945519 8 0.01286029533361 -0.00000000000000 0.72160830753799 9 0.01286225402634 -0.00000000000000 2.16288382592284 10 0.00171517771469 1.24581790211599 0.00165814476427 11 0.00171792136886 1.24581871912697 2.88283604945519 12 0.00809337946789 2.48660147687784 0.72095750217609 13 0.00809355190481 2.48660273383757 2.16353813116911 14 0.00476474686273 3.68192995189272 -0.02999061015864 15 0.00475442111859 3.68193107869165 2.91448776146996 16 0.00127064566553 -4.64135438479069 0.48093240976090 17 0.00121893112035 -4.64135762399982 2.40356857587145 18 0.00127064566553 4.64135438479069 0.48093240976090 19 0.00121893112035 4.64135762399982 2.40356857587145 cartesian forces (hartree/bohr) at end: 1 -0.00000178422824 0.00000000000000 0.00000203084159 2 0.00000017235795 -0.00000122901103 0.00000018692456 3 -0.00000010671194 -0.00000149729523 -0.00000021328504 4 0.00000115945491 -0.00000073985217 -0.00000149426127 5 0.00000002872294 -0.00000045934460 0.00000123205948 6 0.00000106235081 0.00000162693890 0.00000018488385 7 -0.00000010950407 0.00000163011415 -0.00000041553120 8 0.00000446441893 -0.00000000000000 0.00000035590143 9 0.00000307094298 -0.00000000000000 -0.00000109961930 10 0.00000106235081 -0.00000162693890 0.00000018488385 11 -0.00000010950407 -0.00000163011415 -0.00000041553120 12 0.00000115945491 0.00000073985217 -0.00000149426127 13 0.00000002872294 0.00000045934460 0.00000123205948 14 0.00000017235795 0.00000122901103 0.00000018692456 15 -0.00000010671194 0.00000149729523 -0.00000021328504 16 -0.00000333947320 0.00000025036090 -0.00000164001614 17 -0.00000174276424 0.00000058952702 0.00000151566391 18 -0.00000333947320 -0.00000025036090 -0.00000164001614 19 -0.00000174276424 -0.00000058952702 0.00000151566391 frms,max,avg= 1.3887889E-06 4.4644189E-06 -2.284E-07 0.000E+00 -3.567E-08 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00009174869734 0.00000000000000 0.00010443006434 2 0.00000886300164 -0.00006319828307 0.00000961204639 3 -0.00000548734819 -0.00007699400970 -0.00001096755655 4 0.00005962156372 -0.00003804472498 -0.00007683799725 5 0.00000147699290 -0.00002362044720 0.00006335504023 6 0.00005462827026 0.00008366055511 0.00000950710895 7 -0.00000563092518 0.00008382383272 -0.00002136747160 8 0.00022956963233 -0.00000000000000 0.00001830118597 9 0.00015791422423 -0.00000000000000 -0.00005654469330 10 0.00005462827026 -0.00008366055511 0.00000950710895 11 -0.00000563092518 -0.00008382383272 -0.00002136747160 12 0.00005962156372 0.00003804472498 -0.00007683799725 13 0.00000147699290 0.00002362044720 0.00006335504023 14 0.00000886300164 0.00006319828307 0.00000961204639 15 -0.00000548734819 0.00007699400970 -0.00001096755655 16 -0.00017172260170 0.00001287407415 -0.00008433301378 17 -0.00008961653307 0.00003031469576 0.00007793856510 18 -0.00017172260170 -0.00001287407415 -0.00008433301378 19 -0.00008961653307 -0.00003031469576 0.00007793856510 frms,max,avg= 7.1414391E-05 2.2956963E-04 -1.175E-05 0.000E+00 -1.834E-06 e/A length scales= 23.000000000000 38.000000000000 8.172284249718 bohr = 12.171075797570 20.108733926420 4.324586567070 angstroms prteigrs : about to open file teph_1o_EIG Fermi (or HOMO) energy (hartree) = -0.06406 Average Vxc (hartree)= -0.08186 Eigenvalues (hartree) for nkpt= 11 k points: kpt# 1, nband= 50, wtk= 0.05000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -1.85417 -0.80153 -0.76252 -0.71369 -0.64962 -0.61634 -0.58123 -0.58068 -0.57323 -0.55247 -0.53659 -0.47269 -0.45916 -0.45814 -0.40210 -0.40153 -0.39274 -0.36999 -0.34334 -0.33147 -0.32815 -0.32447 -0.26954 -0.26931 -0.25516 -0.22759 -0.21638 -0.20393 -0.18543 -0.13123 -0.12273 -0.07351 -0.06784 -0.05677 -0.04770 0.01004 0.01647 0.02048 0.03517 0.04113 0.05304 0.06247 0.06332 0.06353 0.07371 0.07565 0.09803 0.10020 0.10431 0.10494 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99758 1.99435 1.44010 1.18663 0.65109 0.32598 0.00121 0.00064 0.00043 0.00010 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 6.62358494214747E+01 Hartree energy = 3.20565470626546E+02 XC energy = -3.31001802784545E+01 Ewald energy = 2.51502851215268E+02 PspCore energy = 5.53183618747734E-01 Loc. psp. energy= -6.91120074769161E+02 NL psp energy= -8.46910810253713E+00 >>>>> Internal E= -9.38320082681167E+01 -kT*entropy = -1.94629887518109E-02 >>>>>>>>> Etotal= -9.38514712568685E+01 "Double-counting" decomposition of free energy: Band energy = -2.90310663076299E+01 Ewald energy = 2.51502851215268E+02 PspCore energy = 5.53183618747734E-01 Dble-C XC-energy= -3.16856978129356E+02 >>>>> Internal E= -9.38320096029697E+01 -kT*entropy = -1.94629887518109E-02 >>>> Etotal (DC)= -9.38514725917215E+01 -------------------------------------------------------------------------------- rms coord change= 3.8705E-04 atom, delta coord (reduced): 1 -0.000310805492 0.000000000000 -0.001026393300 2 -0.000032198009 0.000412901165 0.000697131835 3 -0.000028957509 0.000412823108 -0.000583232420 4 -0.000006285606 0.000249721549 0.000381053298 5 -0.000003741837 0.000249630541 -0.000267876765 6 0.000064149845 0.000130018101 0.000791515311 7 0.000063528088 0.000129975224 -0.000677709861 8 0.000092615301 -0.000000000000 0.000410510865 9 0.000089663857 -0.000000000000 -0.000296904873 10 0.000064149845 -0.000130018101 0.000791515311 11 0.000063528088 -0.000129975224 -0.000677709861 12 -0.000006285606 -0.000249721549 0.000381053298 13 -0.000003741837 -0.000249630541 -0.000267876765 14 -0.000032198009 -0.000412901165 0.000697131835 15 -0.000028957509 -0.000412823108 -0.000583232420 16 0.000003537457 0.000420477063 0.000586601714 17 0.000004230737 0.000420211346 -0.000471089457 18 0.000003537457 -0.000420477063 0.000586601714 19 0.000004230737 -0.000420211346 -0.000471089457 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.67116242E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.12536049E-09 sigma(3 1)= -9.74608898E-10 sigma(3 3)= -2.29747805E-09 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5367E-03 GPa] - sigma(1 1)= 4.91672875E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.39056319E-04 sigma(3 1)= -2.86739789E-05 - sigma(3 3)= -6.75941264E-05 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- - iomode 1 acell 2.3000000000E+01 3.8000000000E+01 8.1722842497E+00 Bohr amu 6.94100000E+00 1.20110000E+01 1.00794000E+00 autoparal 1 diemac 1.00000000E+01 dilatmx 1.15000000E+00 ecut 4.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal -9.3851472592E+01 fcart -1.7842282406E-06 8.9803944206E-23 2.0308415855E-06 1.7235795482E-07 -1.2290110343E-06 1.8692455723E-07 -1.0671194127E-07 -1.4972952254E-06 -2.1328503504E-07 1.1594549114E-06 -7.3985216879E-07 -1.4942612661E-06 2.8722941261E-08 -4.5934460295E-07 1.2320594759E-06 1.0623508056E-06 1.6269389036E-06 1.8488384877E-07 -1.0950406944E-07 1.6301141478E-06 -4.1553119960E-07 4.4644189299E-06 -2.9281534361E-22 3.5590143294E-07 3.0709429848E-06 -2.0748955082E-22 -1.0996193033E-06 1.0623508056E-06 -1.6269389036E-06 1.8488384877E-07 -1.0950406944E-07 -1.6301141478E-06 -4.1553119960E-07 1.1594549114E-06 7.3985216879E-07 -1.4942612661E-06 2.8722941261E-08 4.5934460295E-07 1.2320594759E-06 1.7235795482E-07 1.2290110343E-06 1.8692455723E-07 -1.0671194127E-07 1.4972952254E-06 -2.1328503504E-07 -3.3394731957E-06 2.5036090254E-07 -1.6400161437E-06 -1.7427642438E-06 5.8952702158E-07 1.5156639050E-06 -3.3394731957E-06 -2.5036090254E-07 -1.6400161437E-06 -1.7427642438E-06 -5.8952702158E-07 1.5156639050E-06 - fftalg 401 ionmov 2 densfor_pred 6 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 1.999998 1.999989 1.997582 1.994353 1.440102 1.186634 0.651095 0.325976 0.001210 0.000636 0.000426 0.000098 0.000054 0.000016 0.000006 0.000006 0.000006 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. - - [1] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xue, A.Zhou, J.W.Zwanziger. - Comment : the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at http://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - - [2] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - - [3] ABINIT : First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - - [4] A brief introduction to the ABINIT software package. - Z. Kristallogr. 220, 558-562 (2005). - X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, - M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, - L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. - Comment : the second generic paper describing the ABINIT project. Note that this paper - should be cited especially if you are using the GW part of ABINIT, as several authors - of this part are not in the list of authors of the first or third paper. - The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. - Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, - the licence allows the authors to put it on the Web). - - And optionally: - - [5] First-principles computation of material properties : the ABINIT software project. - X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, - M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. - Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 - Comment : the original paper describing the ABINIT project. - - Proc. 0 individual time (sec): cpu= 2627.6 wall= 2651.8 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 32 COMMENTs to log file. +Overall time at end (sec) : cpu= 291410.1 wall= 291694.0