.Version 8.6.3 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu5.4 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 https://www.abinit.org . .Starting date : Mon 27 Aug 2018. - ( at 20h18 ) - input file -> pressure+.in - output file -> pressure+.out - root for input files -> tbase1_xi - root for output files -> tbase1_xo DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 5 lmnmax = 7 lnmax = 7 mgfft = 64 mpssoang = 4 mqgrid = 3160 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 2 - mband = 40 mffmem = 1 mkmem = 2 mpw = 16548 nfft = 262144 nkpt = 40 ================================================================================ P This job should need less than 90.237 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 404.006 Mbytes ; DEN or POT disk file : 2.002 Mbytes. ================================================================================ DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 2 iscf = 5 lmnmax = 7 lnmax = 7 mgfft = 64 mpssoang = 4 mqgrid = 3160 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 2 - mband = 40 mffmem = 1 mkmem = 2 mpw = 16548 nfft = 262144 nkpt = 40 ================================================================================ P This job should need less than 90.237 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 404.006 Mbytes ; DEN or POT disk file : 2.002 Mbytes. ================================================================================ DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 2 iscf = 5 lmnmax = 7 lnmax = 7 mgfft = 64 mpssoang = 4 mqgrid = 3160 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 2 - mband = 40 mffmem = 1 mkmem = 2 mpw = 16548 nfft = 262144 nkpt = 40 ================================================================================ P This job should need less than 90.237 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 404.006 Mbytes ; DEN or POT disk file : 2.002 Mbytes. ================================================================================ DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 2 iscf = 5 lmnmax = 7 lnmax = 7 mgfft = 64 mpssoang = 4 mqgrid = 3160 natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 3 occopt = 1 xclevel = 2 - mband = 40 mffmem = 1 mkmem = 2 mpw = 16548 nfft = 262144 nkpt = 40 ================================================================================ P This job should need less than 90.237 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 404.006 Mbytes ; DEN or POT disk file : 2.002 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0844994242E+01 1.0844994242E+01 1.0844994242E+01 Bohr amu 1.32905430E+02 2.07200000E+02 3.54527000E+01 dilatmx 1.05000000E+00 ecut 3.80000000E+01 Hartree ecutsm 5.00000000E-01 Hartree - fftalg 312 getwfk -1 ionmov 2 iscf 5 ixc 11 jdtset 1 2 3 4 kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -8.33333333E-02 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -1.66666667E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -2.50000000E-01 1.66666667E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -3.33333333E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 1.66666667E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 1.66666667E-01 -2.50000000E-01 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -3.33333333E-01 2.50000000E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 8.33333333E-02 -4.16666667E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 5.00000000E-01 2.50000000E-01 -4.16666667E-01 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -4.16666667E-01 3.33333333E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -4.16666667E-01 5.00000000E-01 3.33333333E-01 -4.16666667E-01 -4.16666667E-01 4.16666667E-01 -4.16666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 4.16666667E-01 kptrlatt 6 -6 6 -6 6 6 -6 -6 6 kptrlen 1.12704486E+02 P mkmem 2 natom 5 nband 40 ndtset 4 ngfft 64 64 64 nkpt 40 nstep 200 nsym 48 ntime 100 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optcell 2 pawecutdg 1.00000000E+02 Hartree prtcif 1 prtden 0 prteig 0 prtgeo 1 rprim 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 strtarget1 -3.39892892E-05 -3.39892892E-05 -3.39892892E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget2 -6.79785785E-05 -6.79785785E-05 -6.79785785E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget3 -1.01967900E-04 -1.01967900E-04 -1.01967900E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget4 -1.35957200E-04 -1.35957200E-04 -1.35957200E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 timopt 2 tolmxf 5.00000000E-06 tolvrs 1.00000000E-15 typat 1 2 3 3 3 wtk 0.02778 0.00926 0.02778 0.02778 0.02778 0.02778 0.01389 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.01389 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.00926 0.01389 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.00694 0.00694 0.02778 0.02778 0.02778 0.02778 0.00694 0.00694 0.02778 0.00926 0.00694 0.00694 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8694618900E+00 2.8694618900E+00 2.8694618900E+00 2.8694618900E+00 0.0000000000E+00 2.8694618900E+00 2.8694618900E+00 2.8694618900E+00 0.0000000000E+00 0.0000000000E+00 2.8694618900E+00 2.8694618900E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.4224971209E+00 5.4224971209E+00 5.4224971209E+00 5.4224971209E+00 0.0000000000E+00 5.4224971209E+00 5.4224971209E+00 5.4224971209E+00 0.0000000000E+00 0.0000000000E+00 5.4224971209E+00 5.4224971209E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 znucl 55.00000 82.00000 17.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - nproc = 32 -> not optimal: autoparal keyword recommended in input file 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)= 0.0000000 0.0000000 10.8449942 G(1)= 0.0000000 0.0000000 0.0922084 R(2)= 10.8449942 0.0000000 0.0000000 G(2)= 0.0922084 0.0000000 0.0000000 R(3)= 0.0000000 10.8449942 0.0000000 G(3)= 0.0000000 0.0922084 0.0000000 Unit cell volume ucvol= 1.2755221E+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= 64 64 64 ecut(hartree)= 41.895 => boxcut(ratio)= 2.02537 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is Cs-q9 - pspatm: opening atomic psp file Cs-q9 - Goedecker pseudopotential for Cs - 55.00000 9.00000 70301 znucl, zion, pspdat 10 11 3 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5400000 cc(1:2)= 33.3133168 -2.9212167 for angular momentum l = 0 r(l) = 0.4618957 h11, h12, h13 = -3.3229270 2.4556534 0.0000000 h22, h23 = -3.1702349 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3663586 h11, h12, h13 = -4.9507641 0.8403898 0.0000000 h22, h23 = -0.9943626 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.4790147 -4.8200682 0.7163752 k22, k23 = 6.8958370 -1.6952530 k33 = 1.2048253 for angular momentum l = 2 r(l) = 0.7615019 h11, h12, h13 = 0.1984072 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0106047 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 for angular momentum l = 3 r(l) = 0.5970150 h11, h12, h13 = -1.5505669 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0032224 0.0000000 0.0000000 k22, k23 = 0.0000000 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 77.37268089 --- l ekb(1:nproj) --> 0 -1.992379 -0.275881 1 -0.239660 -0.038521 0.000000 2 0.417753 3 -0.004035 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is Pb-q14 - pspatm: opening atomic psp file Pb-q14 - Goedecker pseudopotential for Pb - 82.00000 14.00000 70301 znucl, zion, pspdat 10 11 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.5300000 cc(1:1)= 12.5721428 for angular momentum l = 0 r(l) = 0.4955489 h11, h12, h13 = 8.4298066 -3.4400561 0.0000000 h22, h23 = 4.4410933 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.5693478 h11, h12, h13 = 4.9815064 -2.8963992 0.0000000 h22, h23 = 3.4270658 0.0000000 h33 = 0.0000000 k11, k12, k13 = 1.6138484 -2.1749153 1.7151351 k22, k23 = 5.4288328 -4.0587504 k33 = 2.8845755 for angular momentum l = 2 r(l) = 0.4042241 h11, h12, h13 = -6.8149126 1.8378267 0.0000000 h22, h23 = -2.0838996 0.0000000 h33 = 0.0000000 k11, k12, k13 = -0.1491623 0.3199230 0.0000000 k22, k23 = -0.3627586 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 54.18784523 --- l ekb(1:nproj) --> 0 1.060813 4.491493 1 0.000000 0.511283 3.055244 2 -0.186158 -0.036354 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is Cl-q7 - pspatm: opening atomic psp file Cl-q7 - Goedecker pseudopotential for Cl - 17.00000 7.00000 70301 znucl, zion, pspdat 10 11 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4100000 cc(1:1)= -6.3920818 for angular momentum l = 0 r(l) = 0.3395386 h11, h12, h13 = 15.2189898 -4.9345232 0.0000000 h22, h23 = 6.3704421 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.3784742 h11, h12, h13 = 4.3387753 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0452892 -0.0325783 0.0000000 k22, k23 = 0.0385472 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 0.45495443 --- l ekb(1:nproj) --> 0 0.578254 2.417552 1 0.000000 0.238882 pspatm: atomic psp has been read and splines computed 5.84871713E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 16521.586 16521.582 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -124.13437822371 -1.241E+02 7.994E-01 4.843E+03 ETOT 2 -125.15306104529 -1.019E+00 2.694E-02 2.154E+02 ETOT 3 -125.16713968564 -1.408E-02 1.584E-02 2.803E+02 ETOT 4 -125.17452979894 -7.390E-03 2.351E-02 7.176E+01 ETOT 5 -125.17560045047 -1.071E-03 7.203E-03 3.772E+01 ETOT 6 -125.17655850968 -9.581E-04 4.887E-03 1.269E+01 ETOT 7 -125.17688638179 -3.279E-04 3.528E-03 1.955E+00 ETOT 8 -125.17691064864 -2.427E-05 2.764E-03 7.045E-01 ETOT 9 -125.17692327696 -1.263E-05 3.015E-03 2.159E-01 ETOT 10 -125.17692844026 -5.163E-06 1.911E-03 4.332E-02 ETOT 11 -125.17692892656 -4.863E-07 2.345E-03 2.378E-02 ETOT 12 -125.17692929458 -3.680E-07 1.337E-03 5.040E-03 ETOT 13 -125.17692939407 -9.949E-08 1.537E-03 3.972E-04 ETOT 14 -125.17692940515 -1.108E-08 8.123E-04 2.225E-04 ETOT 15 -125.17692941000 -4.857E-09 8.948E-04 2.265E-05 ETOT 16 -125.17692941115 -1.144E-09 4.620E-04 7.841E-07 ETOT 17 -125.17692941120 -4.987E-11 4.876E-04 1.512E-07 ETOT 18 -125.17692941121 -9.862E-12 3.565E-04 2.193E-08 ETOT 19 -125.17692941119 1.852E-11 2.851E-04 2.471E-08 ETOT 20 -125.17692941120 -1.462E-11 2.996E-04 6.912E-09 ETOT 21 -125.17692941120 7.674E-12 2.294E-04 1.437E-09 ETOT 22 -125.17692941120 -2.302E-12 2.646E-04 9.828E-10 ETOT 23 -125.17692941122 -1.799E-11 1.984E-04 3.580E-10 ETOT 24 -125.17692941120 1.874E-11 2.273E-04 1.015E-11 ETOT 25 -125.17692941119 9.194E-12 1.709E-04 8.518E-12 ETOT 26 -125.17692941121 -2.588E-11 1.908E-04 1.528E-12 ETOT 27 -125.17692941121 2.700E-13 1.439E-04 7.377E-13 ETOT 28 -125.17692941121 7.034E-12 1.569E-04 4.132E-13 ETOT 29 -125.17692941121 -4.547E-13 1.188E-04 1.229E-13 ETOT 30 -125.17692941120 9.862E-12 1.271E-04 3.357E-15 ETOT 31 -125.17692941119 6.466E-12 9.660E-05 3.154E-15 ETOT 32 -125.17692941120 -1.076E-11 1.016E-04 8.059E-16 At SCF step 32 vres2 = 8.06E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24352442E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24352442E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24352442E-07 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS1_TIM1_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.47025240 2 2.00000 10.05952740 3 2.00000 5.06629360 4 2.00000 5.06629360 5 2.00000 5.06629360 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 1.08449942417049E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.27552206935727E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.24352441609535E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352441608234E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352441610402E-07 Total energy (etotal) [Ha]= -1.25176929411201E+02 --- Iteration: ( 2/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17676741867 -1.252E+02 1.923E-02 3.808E+00 ETOT 2 -125.17690373820 -1.363E-04 3.794E-03 6.308E-01 ETOT 3 -125.17691750542 -1.377E-05 3.848E-03 2.223E-01 ETOT 4 -125.17692485138 -7.346E-06 1.179E-03 2.594E-02 ETOT 5 -125.17692515553 -3.041E-07 1.174E-03 9.227E-03 ETOT 6 -125.17692536145 -2.059E-07 3.585E-04 2.572E-03 ETOT 7 -125.17692542795 -6.650E-08 3.567E-04 2.905E-04 ETOT 8 -125.17692543248 -4.532E-09 1.330E-04 1.278E-04 ETOT 9 -125.17692543513 -2.653E-09 1.186E-04 4.215E-05 ETOT 10 -125.17692543631 -1.175E-09 1.592E-04 3.246E-06 ETOT 11 -125.17692543634 -3.115E-11 1.332E-04 1.306E-06 ETOT 12 -125.17692543639 -4.860E-11 1.873E-04 4.095E-07 ETOT 13 -125.17692543642 -2.807E-11 1.556E-04 3.891E-08 ETOT 14 -125.17692543640 1.795E-11 2.148E-04 8.507E-09 ETOT 15 -125.17692543640 -1.805E-12 1.772E-04 7.761E-09 ETOT 16 -125.17692543639 1.235E-11 2.392E-04 2.632E-09 ETOT 17 -125.17692543641 -2.473E-11 1.957E-04 5.755E-11 ETOT 18 -125.17692543639 1.957E-11 2.578E-04 4.855E-11 ETOT 19 -125.17692543640 -4.803E-12 2.093E-04 8.708E-12 ETOT 20 -125.17692543640 -3.055E-12 2.686E-04 8.899E-13 ETOT 21 -125.17692543640 1.094E-12 2.163E-04 5.249E-13 ETOT 22 -125.17692543640 4.505E-12 2.700E-04 1.334E-13 ETOT 23 -125.17692543642 -2.046E-11 2.157E-04 1.706E-14 ETOT 24 -125.17692543640 1.654E-11 2.621E-04 8.616E-15 ETOT 25 -125.17692543641 -5.528E-12 2.080E-04 3.777E-16 At SCF step 25 vres2 = 3.78E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.16297125E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.16297125E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.16297125E-06 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS1_TIM2_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.46065868 2 2.00000 10.05224612 3 2.00000 5.06008916 4 2.00000 5.06008916 5 2.00000 5.06008916 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.41694768714050E+00 5.41694768714050E+00 5.41694768714050E+00 5.41694768714050E+00 0.00000000000000E+00 5.41694768714050E+00 5.41694768714050E+00 5.41694768714050E+00 0.00000000000000E+00 0.00000000000000E+00 5.41694768714050E+00 5.41694768714050E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08338953742810E+01 1.08338953742810E+01 1.08338953742810E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08338953742810E+01 1.08338953742810E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08338953742810E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.27160993255396E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08338953742810E+01 1.08338953742810E+01 1.08338953742810E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -2.16297125314258E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -2.16297125314475E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -2.16297125314518E-06 Total energy (etotal) [Ha]= -1.25176925436406E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 3.97480E-06 Relative = 3.17534E-08 --- Iteration: ( 3/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.14969597224 -1.251E+02 1.118E+00 6.661E+02 ETOT 2 -125.17264432372 -2.295E-02 1.192E-02 1.117E+02 ETOT 3 -125.17489337740 -2.249E-03 2.602E-03 3.708E+01 ETOT 4 -125.17559918541 -7.058E-04 3.916E-03 1.271E+01 ETOT 5 -125.17590536858 -3.062E-04 1.505E-03 3.193E+00 ETOT 6 -125.17596889413 -6.353E-05 5.110E-03 2.524E-01 ETOT 7 -125.17597601618 -7.122E-06 3.826E-04 7.047E-02 ETOT 8 -125.17597695510 -9.389E-07 1.259E-03 2.589E-02 ETOT 9 -125.17597743056 -4.755E-07 2.411E-04 3.714E-03 ETOT 10 -125.17597747877 -4.821E-08 3.136E-04 1.836E-03 ETOT 11 -125.17597753506 -5.630E-08 1.586E-04 3.083E-04 ETOT 12 -125.17597754366 -8.600E-09 8.237E-05 1.012E-05 ETOT 13 -125.17597754423 -5.654E-10 1.385E-04 2.635E-06 ETOT 14 -125.17597754441 -1.814E-10 9.142E-05 2.053E-06 ETOT 15 -125.17597754446 -5.255E-11 1.523E-04 3.551E-07 ETOT 16 -125.17597754448 -1.248E-11 1.001E-04 2.066E-08 ETOT 17 -125.17597754447 1.421E-12 1.648E-04 5.524E-09 ETOT 18 -125.17597754449 -1.361E-11 1.078E-04 5.024E-09 ETOT 19 -125.17597754448 3.752E-12 1.751E-04 1.782E-09 ETOT 20 -125.17597754447 1.491E-11 1.139E-04 4.747E-11 ETOT 21 -125.17597754449 -2.110E-11 1.824E-04 4.211E-12 ETOT 22 -125.17597754448 1.249E-11 1.179E-04 1.336E-12 ETOT 23 -125.17597754449 -1.265E-11 1.863E-04 1.112E-12 ETOT 24 -125.17597754447 1.742E-11 1.197E-04 2.787E-13 ETOT 25 -125.17597754448 -1.022E-11 1.864E-04 4.316E-14 ETOT 26 -125.17597754447 8.995E-12 1.191E-04 1.051E-14 ETOT 27 -125.17597754449 -1.795E-11 1.827E-04 1.369E-15 ETOT 28 -125.17597754449 6.949E-12 1.161E-04 1.568E-16 At SCF step 28 vres2 = 1.57E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.61307379E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.61307379E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.61307379E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS1_TIM3_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.41801995 2 2.00000 10.02438503 3 2.00000 5.03703618 4 2.00000 5.03703618 5 2.00000 5.03703618 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.34311920360311E+00 5.34311920360311E+00 5.34311920360311E+00 5.34311920360311E+00 0.00000000000000E+00 5.34311920360311E+00 5.34311920360311E+00 5.34311920360311E+00 0.00000000000000E+00 0.00000000000000E+00 5.34311920360311E+00 5.34311920360311E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.06862384072062E+01 1.06862384072062E+01 1.06862384072062E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.06862384072062E+01 1.06862384072062E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06862384072062E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.22032238226103E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.06862384072062E+01 1.06862384072062E+01 1.06862384072062E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.61307378621682E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.61307378621695E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.61307378621747E-05 Total energy (etotal) [Ha]= -1.25175977544485E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 9.47892E-04 Relative = 7.57245E-06 --- Iteration: ( 4/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17597923950 -1.252E+02 1.494E-04 2.602E+00 ETOT 2 -125.17607092423 -9.168E-05 1.184E-04 3.821E-01 ETOT 3 -125.17607943332 -8.509E-06 1.440E-04 1.358E-01 ETOT 4 -125.17608333998 -3.907E-06 9.683E-05 5.463E-02 ETOT 5 -125.17608466160 -1.322E-06 1.225E-04 1.491E-02 ETOT 6 -125.17608495075 -2.892E-07 8.293E-05 1.711E-03 ETOT 7 -125.17608498323 -3.248E-08 1.064E-04 5.405E-04 ETOT 8 -125.17608499273 -9.495E-09 7.303E-05 1.991E-04 ETOT 9 -125.17608499740 -4.670E-09 9.349E-05 1.928E-05 ETOT 10 -125.17608499799 -5.975E-10 6.437E-05 5.158E-06 ETOT 11 -125.17608499823 -2.316E-10 8.195E-05 5.619E-07 ETOT 12 -125.17608499824 -1.872E-11 5.640E-05 8.705E-08 ETOT 13 -125.17608499825 -5.869E-12 7.130E-05 4.070E-08 ETOT 14 -125.17608499826 -5.016E-12 4.907E-05 1.130E-08 ETOT 15 -125.17608499825 2.814E-12 6.156E-05 1.563E-09 ETOT 16 -125.17608499826 -7.788E-12 4.240E-05 8.706E-10 ETOT 17 -125.17608499827 -6.679E-12 5.279E-05 3.058E-10 ETOT 18 -125.17608499826 9.635E-12 3.642E-05 4.526E-11 ETOT 19 -125.17608499827 -1.083E-11 4.500E-05 2.165E-11 ETOT 20 -125.17608499825 1.518E-11 3.110E-05 5.604E-12 ETOT 21 -125.17608499824 9.365E-12 3.816E-05 9.938E-13 ETOT 22 -125.17608499826 -1.410E-11 2.644E-05 2.083E-13 ETOT 23 -125.17608499825 3.510E-12 3.222E-05 6.552E-14 ETOT 24 -125.17608499826 -9.422E-12 2.238E-05 9.231E-15 ETOT 25 -125.17608499826 8.896E-12 2.711E-05 2.290E-15 ETOT 26 -125.17608499826 -6.963E-13 1.888E-05 6.183E-16 At SCF step 26 vres2 = 6.18E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.38554786E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.38554786E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.38554786E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS1_TIM4_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.42588236 2 2.00000 10.03038959 3 2.00000 5.04211691 4 2.00000 5.04211691 5 2.00000 5.04211691 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.34759727463686E+00 5.34759727463686E+00 5.34759727463686E+00 5.34759727463686E+00 0.00000000000000E+00 5.34759727463686E+00 5.34759727463686E+00 5.34759727463686E+00 0.00000000000000E+00 0.00000000000000E+00 5.34759727463686E+00 5.34759727463686E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.06951945492737E+01 1.06951945492737E+01 1.06951945492737E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.06951945492737E+01 1.06951945492737E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06951945492737E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.22339321299272E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.06951945492737E+01 1.06951945492737E+01 1.06951945492737E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.38554786446016E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.38554786446016E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.38554786446029E-05 Total energy (etotal) [Ha]= -1.25176084998256E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-1.07454E-04 Relative =-8.58421E-07 --- Iteration: ( 5/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17607848746 -1.252E+02 3.314E-05 9.006E-03 ETOT 2 -125.17607880398 -3.165E-07 1.350E-05 1.573E-03 ETOT 3 -125.17607883653 -3.255E-08 1.598E-05 5.399E-04 ETOT 4 -125.17607884690 -1.036E-08 1.137E-05 1.881E-04 ETOT 5 -125.17607885146 -4.560E-09 1.334E-05 5.122E-05 ETOT 6 -125.17607885249 -1.038E-09 1.159E-05 3.974E-06 ETOT 7 -125.17607885260 -1.053E-10 1.119E-05 9.538E-07 ETOT 8 -125.17607885259 6.835E-12 1.201E-05 3.804E-07 ETOT 9 -125.17607885263 -4.154E-11 1.158E-05 6.407E-08 ETOT 10 -125.17607885261 2.187E-11 1.242E-05 3.469E-08 ETOT 11 -125.17607885262 -4.150E-12 1.198E-05 7.235E-09 ETOT 12 -125.17607885262 -4.789E-12 1.283E-05 5.013E-10 ETOT 13 -125.17607885262 5.159E-12 1.237E-05 2.048E-10 ETOT 14 -125.17607885262 1.705E-12 1.323E-05 3.929E-11 ETOT 15 -125.17607885261 4.206E-12 1.276E-05 3.337E-12 ETOT 16 -125.17607885262 -6.679E-12 1.363E-05 1.800E-12 ETOT 17 -125.17607885262 -6.864E-12 1.314E-05 3.652E-13 ETOT 18 -125.17607885263 -5.301E-12 1.401E-05 3.658E-14 ETOT 19 -125.17607885262 1.423E-11 1.351E-05 1.040E-14 ETOT 20 -125.17607885262 -8.455E-12 1.439E-05 1.188E-14 ETOT 21 -125.17607885262 6.779E-12 1.386E-05 3.899E-15 ETOT 22 -125.17607885262 -5.613E-12 1.475E-05 1.324E-16 At SCF step 22 vres2 = 1.32E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.39891959E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.39891959E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.39891959E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS1_TIM5_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.42541912 2 2.00000 10.03003603 3 2.00000 5.04181761 4 2.00000 5.04181761 5 2.00000 5.04181761 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.34733329053079E+00 5.34733329053079E+00 5.34733329053079E+00 5.34733329053079E+00 0.00000000000000E+00 5.34733329053079E+00 5.34733329053079E+00 5.34733329053079E+00 0.00000000000000E+00 0.00000000000000E+00 5.34733329053079E+00 5.34733329053079E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.06946665810616E+01 1.06946665810616E+01 1.06946665810616E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.06946665810616E+01 1.06946665810616E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.06946665810616E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.22321204354149E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.06946665810616E+01 1.06946665810616E+01 1.06946665810616E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -3.39891959373960E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.39891959373960E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -3.39891959373960E-05 Total energy (etotal) [Ha]= -1.25176078852623E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 6.14563E-06 Relative = 4.90959E-08 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 9.3290E-09 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.6637E-08; max= 1.4752E-05 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.82968690408346 2.82968690408346 2.82968690408346 3 2.82968690408346 0.00000000000000 2.82968690408346 4 2.82968690408346 2.82968690408346 0.00000000000000 5 0.00000000000000 2.82968690408346 2.82968690408346 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.694666581062 10.694666581062 10.694666581062 bohr = 5.659373808167 5.659373808167 5.659373808167 angstroms Fermi (or HOMO) energy (hartree) = 0.02440 Average Vxc (hartree)= -0.27820 Eigenvalues (hartree) for nkpt= 40 k points: kpt# 1, nband= 40, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.75416 -0.58054 -0.57979 -0.57265 -0.57265 -0.57264 -0.51629 -0.49112 -0.48881 -0.26509 -0.26486 -0.26476 -0.22521 -0.13107 -0.12704 -0.11082 -0.06179 -0.05990 -0.05857 -0.05652 -0.05619 -0.05469 0.16883 0.20212 0.20254 0.22381 0.22802 0.23005 0.23278 0.25379 0.25685 0.32366 0.33875 0.34281 0.38367 0.40366 0.40498 0.40927 0.42429 0.45219 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.85416240593586E+01 Hartree energy = 3.54742731647764E+01 XC energy = -1.93864115832689E+01 Ewald energy = -8.66303145686922E+01 PspCore energy = 4.78144174985267E+00 Loc. psp. energy= -1.03541921093527E+02 NL psp energy= -1.44147705811223E+01 >>>>>>>>> Etotal= -1.25176078852623E+02 Other information on the energy : Total energy(eV)= -3.40621433174835E+03 ; Band energy (Ha)= -1.3622637611E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.39891959E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.39891959E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.39891959E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.0000E+00 GPa] - sigma(1 1)= -9.99996501E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.99996501E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.99996501E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 32 -> not optimal: autoparal keyword recommended in input file mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. 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)= 0.0000000 0.0000000 10.8449942 G(1)= 0.0000000 0.0000000 0.0922084 R(2)= 10.8449942 0.0000000 0.0000000 G(2)= 0.0922084 0.0000000 0.0000000 R(3)= 0.0000000 10.8449942 0.0000000 G(3)= 0.0000000 0.0922084 0.0000000 Unit cell volume ucvol= 1.2755221E+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= 64 64 64 ecut(hartree)= 41.895 => boxcut(ratio)= 2.02537 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tbase1_xo_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 16521.586 16521.582 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.16001345446 -1.252E+02 2.236E-04 9.844E+01 ETOT 2 -125.17479784097 -1.478E-02 1.386E-04 1.502E+01 ETOT 3 -125.17643166254 -1.634E-03 4.393E-05 8.383E+00 ETOT 4 -125.17688505927 -4.534E-04 1.748E-05 7.929E-01 ETOT 5 -125.17691974314 -3.468E-05 3.068E-05 2.286E-01 ETOT 6 -125.17692733324 -7.590E-06 1.300E-05 5.313E-02 ETOT 7 -125.17692888141 -1.548E-06 3.105E-05 1.709E-02 ETOT 8 -125.17692925349 -3.721E-07 1.464E-05 5.545E-03 ETOT 9 -125.17692936467 -1.112E-07 3.580E-05 1.922E-03 ETOT 10 -125.17692936901 -4.345E-09 1.631E-05 1.463E-03 ETOT 11 -125.17692939590 -2.689E-08 3.761E-05 5.000E-04 ETOT 12 -125.17692941106 -1.515E-08 1.732E-05 7.626E-06 ETOT 13 -125.17692941111 -5.026E-11 3.862E-05 1.926E-06 ETOT 14 -125.17692941118 -6.946E-11 1.766E-05 4.964E-07 ETOT 15 -125.17692941120 -2.754E-11 3.900E-05 1.041E-07 ETOT 16 -125.17692941120 7.674E-13 1.780E-05 8.547E-09 ETOT 17 -125.17692941121 -9.109E-12 3.938E-05 1.630E-09 ETOT 18 -125.17692941120 8.029E-12 1.786E-05 1.873E-10 ETOT 19 -125.17692941119 1.127E-11 3.954E-05 1.158E-10 ETOT 20 -125.17692941121 -1.570E-11 1.784E-05 1.286E-11 ETOT 21 -125.17692941121 -1.748E-12 3.957E-05 4.486E-13 ETOT 22 -125.17692941122 -8.939E-12 1.774E-05 5.009E-13 ETOT 23 -125.17692941119 3.233E-11 3.942E-05 6.282E-14 ETOT 24 -125.17692941120 -1.479E-11 1.757E-05 5.330E-15 ETOT 25 -125.17692941119 1.017E-11 3.910E-05 9.309E-15 ETOT 26 -125.17692941120 -1.005E-11 1.732E-05 1.027E-15 ETOT 27 -125.17692941120 2.146E-12 3.862E-05 6.461E-17 At SCF step 27 vres2 = 6.46E-17 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24352344E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24352344E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24352344E-07 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS2_TIM1_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.47025240 2 2.00000 10.05952740 3 2.00000 5.06629360 4 2.00000 5.06629360 5 2.00000 5.06629360 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 1.08449942417049E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.27552206935727E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.24352343686129E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352343685696E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352343681359E-07 Total energy (etotal) [Ha]= -1.25176929411199E+02 --- Iteration: ( 2/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17628655999 -1.252E+02 3.555E-02 1.515E+01 ETOT 2 -125.17681381604 -5.273E-04 9.701E-05 1.853E+00 ETOT 3 -125.17682735892 -1.354E-05 7.985E-04 2.535E+00 ETOT 4 -125.17687416446 -4.681E-05 1.762E-04 7.836E-01 ETOT 5 -125.17690201961 -2.786E-05 6.225E-05 3.498E-01 ETOT 6 -125.17691017619 -8.157E-06 2.652E-05 9.198E-02 ETOT 7 -125.17691223101 -2.055E-06 4.912E-05 8.914E-03 ETOT 8 -125.17691248879 -2.578E-07 1.245E-05 2.830E-03 ETOT 9 -125.17691252801 -3.921E-08 5.065E-05 1.086E-03 ETOT 10 -125.17691255511 -2.711E-08 1.212E-05 1.553E-04 ETOT 11 -125.17691255819 -3.081E-09 4.989E-05 6.449E-05 ETOT 12 -125.17691256032 -2.128E-09 1.180E-05 1.039E-05 ETOT 13 -125.17691256059 -2.651E-10 4.814E-05 1.467E-06 ETOT 14 -125.17691256068 -8.916E-11 1.133E-05 5.422E-07 ETOT 15 -125.17691256069 -8.882E-12 4.606E-05 1.519E-07 ETOT 16 -125.17691256069 -1.421E-13 1.087E-05 2.208E-08 ETOT 17 -125.17691256070 -1.197E-11 4.398E-05 1.544E-08 ETOT 18 -125.17691256070 -1.478E-12 1.038E-05 4.718E-09 ETOT 19 -125.17691256069 4.832E-12 4.189E-05 4.655E-10 ETOT 20 -125.17691256069 -7.532E-13 9.881E-06 2.424E-10 ETOT 21 -125.17691256068 1.022E-11 3.978E-05 5.524E-11 ETOT 22 -125.17691256070 -1.822E-11 9.360E-06 1.315E-11 ETOT 23 -125.17691256070 3.297E-12 3.765E-05 3.912E-12 ETOT 24 -125.17691256070 2.004E-12 8.833E-06 1.348E-12 ETOT 25 -125.17691256068 1.486E-11 3.552E-05 2.734E-13 ETOT 26 -125.17691256070 -1.641E-11 8.303E-06 2.000E-13 ETOT 27 -125.17691256069 6.352E-12 3.340E-05 4.439E-14 ETOT 28 -125.17691256068 1.202E-11 7.777E-06 1.267E-15 ETOT 29 -125.17691256068 -1.762E-12 3.130E-05 2.703E-16 At SCF step 29 vres2 = 2.70E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.46468715E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.46468715E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.46468715E-06 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS2_TIM2_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45108577 2 2.00000 10.04496965 3 2.00000 5.05389568 4 2.00000 5.05389568 5 2.00000 5.05389568 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.41141848246720E+00 5.41141848246720E+00 5.41141848246720E+00 5.41141848246720E+00 0.00000000000000E+00 5.41141848246720E+00 5.41141848246720E+00 5.41141848246720E+00 0.00000000000000E+00 0.00000000000000E+00 5.41141848246720E+00 5.41141848246720E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08228369649344E+01 1.08228369649344E+01 1.08228369649344E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08228369649344E+01 1.08228369649344E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08228369649344E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.26772002015368E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08228369649344E+01 1.08228369649344E+01 1.08228369649344E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -4.46468714856464E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -4.46468714856377E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -4.46468714856898E-06 Total energy (etotal) [Ha]= -1.25176912560683E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 1.68505E-05 Relative = 1.34614E-07 --- Iteration: ( 3/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.08164056811 -1.251E+02 1.445E+02 2.406E+03 ETOT 2 -125.16275404140 -8.111E-02 1.172E+01 3.801E+02 ETOT 3 -125.17002252677 -7.268E-03 1.671E+00 1.211E+02 ETOT 4 -125.17228438254 -2.262E-03 2.653E-01 3.358E+01 ETOT 5 -125.17311606456 -8.317E-04 2.417E-02 6.957E+00 ETOT 6 -125.17324866877 -1.326E-04 6.044E-03 4.634E-01 ETOT 7 -125.17326377685 -1.511E-05 1.317E-03 1.623E-01 ETOT 8 -125.17326592402 -2.147E-06 9.630E-04 4.906E-02 ETOT 9 -125.17326625186 -3.278E-07 2.953E-04 1.926E-02 ETOT 10 -125.17326672276 -4.709E-07 4.415E-04 4.060E-03 ETOT 11 -125.17326684810 -1.253E-07 2.083E-04 4.277E-04 ETOT 12 -125.17326686972 -2.162E-08 3.290E-04 1.243E-04 ETOT 13 -125.17326687309 -3.367E-09 1.296E-04 6.821E-06 ETOT 14 -125.17326687329 -2.009E-10 2.345E-04 8.226E-07 ETOT 15 -125.17326687332 -3.138E-11 8.244E-05 1.152E-07 ETOT 16 -125.17326687333 -8.214E-12 1.639E-04 1.336E-07 ETOT 17 -125.17326687334 -7.518E-12 5.393E-05 3.537E-08 ETOT 18 -125.17326687334 -1.137E-13 1.129E-04 3.832E-09 ETOT 19 -125.17326687333 1.154E-11 3.536E-05 1.686E-09 ETOT 20 -125.17326687333 -4.903E-12 7.707E-05 1.745E-10 ETOT 21 -125.17326687332 7.603E-12 2.863E-05 8.130E-12 ETOT 22 -125.17326687333 -5.755E-12 5.226E-05 2.331E-12 ETOT 23 -125.17326687333 1.876E-12 2.503E-05 1.950E-12 ETOT 24 -125.17326687333 -1.450E-12 3.529E-05 1.956E-13 ETOT 25 -125.17326687334 -7.546E-12 2.175E-05 8.242E-15 ETOT 26 -125.17326687334 -3.126E-13 2.617E-05 9.662E-16 At SCF step 26 vres2 = 9.66E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.64507457E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.64507457E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.64507457E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS2_TIM3_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.44990610 2 2.00000 10.05822822 3 2.00000 5.06674032 4 2.00000 5.06674032 5 2.00000 5.06674032 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.27091862296028E+00 5.27091862296028E+00 5.27091862296028E+00 5.27091862296028E+00 0.00000000000000E+00 5.27091862296028E+00 5.27091862296028E+00 5.27091862296028E+00 0.00000000000000E+00 0.00000000000000E+00 5.27091862296028E+00 5.27091862296028E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.05418372459206E+01 1.05418372459206E+01 1.05418372459206E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.05418372459206E+01 1.05418372459206E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.05418372459206E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.17151787850537E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.05418372459206E+01 1.05418372459206E+01 1.05418372459206E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -7.64507456632677E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -7.64507456632651E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -7.64507456632660E-05 Total energy (etotal) [Ha]= -1.25173266873336E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 3.64569E-03 Relative = 2.91247E-05 --- Iteration: ( 4/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17271626435 -1.252E+02 2.278E-04 3.232E+01 ETOT 2 -125.17384299166 -1.127E-03 7.983E-05 4.716E+00 ETOT 3 -125.17394637722 -1.034E-04 3.364E-05 1.634E+00 ETOT 4 -125.17400341454 -5.704E-05 4.971E-05 1.604E-01 ETOT 5 -125.17400523652 -1.822E-06 1.736E-05 6.350E-02 ETOT 6 -125.17400664266 -1.406E-06 1.113E-05 1.613E-02 ETOT 7 -125.17400706649 -4.238E-07 1.405E-05 1.913E-03 ETOT 8 -125.17400709543 -2.894E-08 8.917E-06 6.886E-04 ETOT 9 -125.17400711298 -1.755E-08 1.392E-05 2.024E-04 ETOT 10 -125.17400712059 -7.612E-09 8.022E-06 5.862E-06 ETOT 11 -125.17400712075 -1.555E-10 1.414E-05 3.099E-06 ETOT 12 -125.17400712086 -1.147E-10 7.179E-06 6.040E-07 ETOT 13 -125.17400712091 -5.362E-11 1.473E-05 4.926E-08 ETOT 14 -125.17400712093 -1.093E-11 6.390E-06 5.471E-09 ETOT 15 -125.17400712092 4.505E-12 1.553E-05 1.788E-09 ETOT 16 -125.17400712092 1.108E-12 6.199E-06 1.959E-09 ETOT 17 -125.17400712093 -1.113E-11 1.633E-05 4.540E-10 ETOT 18 -125.17400712091 1.675E-11 6.386E-06 1.744E-11 ETOT 19 -125.17400712092 -7.503E-12 1.706E-05 1.587E-11 ETOT 20 -125.17400712091 7.859E-12 6.552E-06 4.347E-12 ETOT 21 -125.17400712092 -7.532E-12 1.770E-05 1.989E-13 ETOT 22 -125.17400712092 1.023E-12 6.695E-06 1.595E-13 ETOT 23 -125.17400712092 2.260E-12 1.827E-05 3.331E-14 ETOT 24 -125.17400712092 1.421E-13 6.816E-06 1.007E-15 ETOT 25 -125.17400712091 4.491E-12 1.876E-05 2.454E-16 At SCF step 25 vres2 = 2.45E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.71705612E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.71705612E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.71705612E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS2_TIM4_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45367646 2 2.00000 10.05950925 3 2.00000 5.06771641 4 2.00000 5.06771641 5 2.00000 5.06771641 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.28633718101323E+00 5.28633718101324E+00 5.28633718101323E+00 5.28633718101323E+00 0.00000000000000E+00 5.28633718101323E+00 5.28633718101323E+00 5.28633718101324E+00 0.00000000000000E+00 0.00000000000000E+00 5.28633718101324E+00 5.28633718101323E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.05726743620265E+01 1.05726743620265E+01 1.05726743620265E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.05726743620265E+01 1.05726743620265E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.05726743620265E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.18182879830569E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.05726743620265E+01 1.05726743620265E+01 1.05726743620265E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.71705612367143E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.71705612367342E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.71705612367117E-05 Total energy (etotal) [Ha]= -1.25174007120914E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-7.40248E-04 Relative =-5.91377E-06 --- Iteration: ( 5/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17393608864 -1.252E+02 7.238E-03 2.452E-01 ETOT 2 -125.17394455975 -8.471E-06 4.106E-04 4.095E-02 ETOT 3 -125.17394539733 -8.376E-07 4.223E-05 1.378E-02 ETOT 4 -125.17394566363 -2.663E-07 9.618E-05 4.548E-03 ETOT 5 -125.17394577663 -1.130E-07 4.616E-05 1.164E-03 ETOT 6 -125.17394580039 -2.376E-08 2.401E-05 8.390E-05 ETOT 7 -125.17394580279 -2.404E-09 6.985E-06 1.993E-05 ETOT 8 -125.17394580309 -2.975E-10 2.299E-05 7.623E-06 ETOT 9 -125.17394580324 -1.548E-10 6.515E-06 1.250E-06 ETOT 10 -125.17394580325 -5.514E-12 2.270E-05 6.910E-07 ETOT 11 -125.17394580328 -3.087E-11 6.357E-06 1.361E-07 ETOT 12 -125.17394580328 5.116E-12 2.265E-05 6.565E-09 ETOT 13 -125.17394580327 7.844E-12 6.296E-06 3.438E-09 ETOT 14 -125.17394580327 1.961E-12 2.263E-05 5.555E-10 ETOT 15 -125.17394580328 -1.381E-11 6.262E-06 3.557E-11 ETOT 16 -125.17394580328 -8.384E-13 2.259E-05 1.571E-11 ETOT 17 -125.17394580327 9.578E-12 6.232E-06 1.989E-12 ETOT 18 -125.17394580328 -1.079E-11 2.253E-05 1.208E-13 ETOT 19 -125.17394580328 3.155E-12 6.197E-06 1.202E-13 ETOT 20 -125.17394580328 -4.192E-12 2.243E-05 1.580E-14 ETOT 21 -125.17394580328 7.716E-12 6.156E-06 4.048E-15 ETOT 22 -125.17394580328 -5.443E-12 2.229E-05 1.009E-15 ETOT 23 -125.17394580329 -5.784E-12 6.107E-06 3.592E-16 At SCF step 23 vres2 = 3.59E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.79795773E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.79795773E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.79795773E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS2_TIM5_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45127963 2 2.00000 10.05768886 3 2.00000 5.06617608 4 2.00000 5.06617608 5 2.00000 5.06617608 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.28498392260836E+00 5.28498392260836E+00 5.28498392260836E+00 5.28498392260836E+00 0.00000000000000E+00 5.28498392260836E+00 5.28498392260836E+00 5.28498392260836E+00 0.00000000000000E+00 0.00000000000000E+00 5.28498392260836E+00 5.28498392260836E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.05699678452167E+01 1.05699678452167E+01 1.05699678452167E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.05699678452167E+01 1.05699678452167E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.05699678452167E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.18092141556295E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.05699678452167E+01 1.05699678452167E+01 1.05699678452167E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.79795773268427E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.79795773268453E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.79795773268401E-05 Total energy (etotal) [Ha]= -1.25173945803287E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 6.13176E-05 Relative = 4.89859E-07 At Broyd/MD step 5, gradients are converged : max grad (force/stress) = 9.9887E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.0505E-09; max= 6.1073E-06 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.79669303960892 2.79669303960892 2.79669303960892 3 2.79669303960892 0.00000000000000 2.79669303960892 4 2.79669303960892 2.79669303960892 0.00000000000000 5 0.00000000000000 2.79669303960892 2.79669303960892 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.569967845217 10.569967845217 10.569967845217 bohr = 5.593386079218 5.593386079218 5.593386079218 angstroms Fermi (or HOMO) energy (hartree) = 0.03941 Average Vxc (hartree)= -0.28357 Eigenvalues (hartree) for nkpt= 40 k points: kpt# 1, nband= 40, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.74527 -0.57164 -0.57073 -0.56188 -0.56187 -0.56186 -0.51308 -0.48443 -0.48174 -0.25654 -0.25628 -0.25615 -0.21548 -0.12829 -0.12394 -0.10582 -0.05665 -0.05468 -0.05324 -0.05071 -0.05024 -0.04860 0.17857 0.20915 0.20947 0.23585 0.23730 0.24020 0.24438 0.26813 0.27193 0.33327 0.34978 0.35298 0.39866 0.41575 0.41879 0.42411 0.43701 0.46465 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.85905069849678E+01 Hartree energy = 3.49470028366509E+01 XC energy = -1.94090350237764E+01 Ewald energy = -8.76523319362698E+01 PspCore energy = 4.95267259686689E+00 Loc. psp. energy= -1.02203270244993E+02 NL psp energy= -1.43994910167334E+01 >>>>>>>>> Etotal= -1.25173945803287E+02 Other information on the energy : Total energy(eV)= -3.40615628852407E+03 ; Band energy (Ha)= -1.3305836454E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.79795773E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.79795773E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.79795773E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.0000E+00 GPa] - sigma(1 1)= -2.00002788E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.00002788E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.00002788E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - nproc = 32 -> not optimal: autoparal keyword recommended in input file mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. 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)= 0.0000000 0.0000000 10.8449942 G(1)= 0.0000000 0.0000000 0.0922084 R(2)= 10.8449942 0.0000000 0.0000000 G(2)= 0.0922084 0.0000000 0.0000000 R(3)= 0.0000000 10.8449942 0.0000000 G(3)= 0.0000000 0.0922084 0.0000000 Unit cell volume ucvol= 1.2755221E+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= 64 64 64 ecut(hartree)= 41.895 => boxcut(ratio)= 2.02537 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tbase1_xo_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 16521.586 16521.582 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.12137450748 -1.251E+02 5.751E-04 3.276E+02 ETOT 2 -125.16995004611 -4.858E-02 3.411E-04 5.003E+01 ETOT 3 -125.17522727965 -5.277E-03 1.052E-04 2.880E+01 ETOT 4 -125.17677985134 -1.553E-03 3.999E-05 2.698E+00 ETOT 5 -125.17689690302 -1.171E-04 5.344E-05 7.764E-01 ETOT 6 -125.17692241681 -2.551E-05 2.487E-05 1.810E-01 ETOT 7 -125.17692762024 -5.203E-06 1.919E-05 5.826E-02 ETOT 8 -125.17692887637 -1.256E-06 3.255E-05 1.895E-02 ETOT 9 -125.17692925269 -3.763E-07 1.891E-05 6.578E-03 ETOT 10 -125.17692926992 -1.723E-08 3.350E-05 4.863E-03 ETOT 11 -125.17692935934 -8.941E-08 1.957E-05 1.657E-03 ETOT 12 -125.17692941068 -5.134E-08 3.595E-05 2.546E-05 ETOT 13 -125.17692941094 -2.648E-10 1.948E-05 6.626E-06 ETOT 14 -125.17692941111 -1.634E-10 3.522E-05 1.716E-06 ETOT 15 -125.17692941120 -9.719E-11 1.922E-05 3.731E-07 ETOT 16 -125.17692941120 2.615E-12 3.426E-05 2.918E-08 ETOT 17 -125.17692941120 5.173E-12 1.884E-05 5.671E-09 ETOT 18 -125.17692941120 -5.244E-12 3.315E-05 6.491E-10 ETOT 19 -125.17692941121 -6.878E-12 1.836E-05 3.855E-10 ETOT 20 -125.17692941121 -4.789E-12 3.195E-05 4.116E-11 ETOT 21 -125.17692941121 3.780E-12 1.779E-05 1.297E-12 ETOT 22 -125.17692941121 1.023E-12 3.068E-05 1.316E-12 ETOT 23 -125.17692941119 1.987E-11 1.716E-05 1.657E-13 ETOT 24 -125.17692941120 -6.580E-12 2.937E-05 7.430E-15 ETOT 25 -125.17692941122 -2.304E-11 1.649E-05 2.397E-15 ETOT 26 -125.17692941119 2.524E-11 2.803E-05 1.431E-15 ETOT 27 -125.17692941120 -5.116E-12 1.578E-05 2.450E-16 At SCF step 27 vres2 = 2.45E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24352304E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24352304E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24352304E-07 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM1_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.47025240 2 2.00000 10.05952740 3 2.00000 5.06629360 4 2.00000 5.06629360 5 2.00000 5.06629360 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 1.08449942417049E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.27552206935727E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.24352304163057E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352304162623E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352304164358E-07 Total energy (etotal) [Ha]= -1.25176929411199E+02 --- Iteration: ( 2/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17549222673 -1.252E+02 1.938E-01 3.400E+01 ETOT 2 -125.17668236395 -1.190E-03 1.061E-02 4.363E+00 ETOT 3 -125.17670153550 -1.917E-05 3.139E-02 5.639E+00 ETOT 4 -125.17680972455 -1.082E-04 7.351E-03 1.776E+00 ETOT 5 -125.17686739672 -5.767E-05 5.781E-03 7.746E-01 ETOT 6 -125.17688556052 -1.816E-05 1.768E-03 2.046E-01 ETOT 7 -125.17689001374 -4.453E-06 2.950E-03 1.989E-02 ETOT 8 -125.17689056085 -5.471E-07 6.258E-04 6.252E-03 ETOT 9 -125.17689064890 -8.804E-08 8.771E-04 2.401E-03 ETOT 10 -125.17689070685 -5.795E-08 2.013E-04 3.415E-04 ETOT 11 -125.17689071349 -6.637E-09 2.605E-04 1.397E-04 ETOT 12 -125.17689071811 -4.626E-09 6.113E-05 2.254E-05 ETOT 13 -125.17689071871 -5.954E-10 7.801E-05 2.971E-06 ETOT 14 -125.17689071886 -1.517E-10 1.837E-05 1.123E-06 ETOT 15 -125.17689071891 -5.166E-11 2.571E-05 3.094E-07 ETOT 16 -125.17689071892 -1.118E-11 7.233E-06 4.445E-08 ETOT 17 -125.17689071893 -4.704E-12 2.445E-05 3.006E-08 ETOT 18 -125.17689071891 1.629E-11 6.916E-06 9.238E-09 ETOT 19 -125.17689071890 6.025E-12 2.321E-05 9.292E-10 ETOT 20 -125.17689071891 -7.262E-12 6.596E-06 5.037E-10 ETOT 21 -125.17689071891 -1.663E-12 2.198E-05 1.164E-10 ETOT 22 -125.17689071891 2.700E-13 6.274E-06 2.711E-11 ETOT 23 -125.17689071891 3.951E-12 2.077E-05 8.044E-12 ETOT 24 -125.17689071891 -5.585E-12 5.952E-06 2.683E-12 ETOT 25 -125.17689071892 -8.697E-12 1.960E-05 5.392E-13 ETOT 26 -125.17689071891 1.054E-11 5.633E-06 3.855E-13 ETOT 27 -125.17689071891 1.037E-12 1.845E-05 8.481E-14 ETOT 28 -125.17689071892 -9.095E-12 5.318E-06 2.608E-15 ETOT 29 -125.17689071891 6.054E-12 1.735E-05 5.914E-16 At SCF step 29 vres2 = 5.91E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.80449305E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.80449305E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.80449305E-06 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM2_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.46323436 2 2.00000 10.05531975 3 2.00000 5.06285758 4 2.00000 5.06285758 5 2.00000 5.06285758 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.40588927252700E+00 5.40588927252700E+00 5.40588927252700E+00 5.40588927252700E+00 0.00000000000000E+00 5.40588927252700E+00 5.40588927252700E+00 5.40588927252700E+00 0.00000000000000E+00 0.00000000000000E+00 5.40588927252700E+00 5.40588927252700E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08117785450540E+01 1.08117785450540E+01 1.08117785450540E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08117785450540E+01 1.08117785450540E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08117785450540E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.26383804510499E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08117785450540E+01 1.08117785450540E+01 1.08117785450540E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -6.80449305139616E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.80449305139660E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -6.80449305139486E-06 Total energy (etotal) [Ha]= -1.25176890718914E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 3.86923E-05 Relative = 3.09101E-07 --- Iteration: ( 3/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -124.98487279087 -1.250E+02 5.582E+01 4.938E+03 ETOT 2 -125.14979553108 -1.649E-01 1.488E-01 7.428E+02 ETOT 3 -125.16334687490 -1.355E-02 9.510E-02 2.300E+02 ETOT 4 -125.16769424660 -4.347E-03 4.194E-02 4.638E+01 ETOT 5 -125.16887584793 -1.182E-03 1.207E-02 7.956E+00 ETOT 6 -125.16902960309 -1.538E-04 5.275E-03 2.324E-01 ETOT 7 -125.16903235484 -2.752E-06 2.221E-03 1.168E-01 ETOT 8 -125.16903407459 -1.720E-06 2.879E-03 2.448E-02 ETOT 9 -125.16903425783 -1.832E-07 9.305E-04 7.933E-03 ETOT 10 -125.16903444029 -1.825E-07 1.228E-03 1.171E-03 ETOT 11 -125.16903454424 -1.039E-07 3.567E-04 6.147E-05 ETOT 12 -125.16903454833 -4.089E-09 4.734E-04 7.870E-05 ETOT 13 -125.16903454905 -7.187E-10 2.430E-04 1.294E-05 ETOT 14 -125.16903454942 -3.726E-10 2.019E-04 2.234E-06 ETOT 15 -125.16903454941 5.173E-12 1.767E-04 2.494E-06 ETOT 16 -125.16903454946 -4.864E-11 1.325E-04 4.473E-07 ETOT 17 -125.16903454948 -1.674E-11 1.243E-04 2.581E-08 ETOT 18 -125.16903454948 3.922E-12 8.592E-05 2.042E-08 ETOT 19 -125.16903454948 -3.126E-13 8.528E-05 1.165E-09 ETOT 20 -125.16903454948 -3.425E-12 6.048E-05 2.064E-10 ETOT 21 -125.16903454948 4.121E-12 5.741E-05 1.913E-10 ETOT 22 -125.16903454948 -6.352E-12 4.203E-05 3.140E-11 ETOT 23 -125.16903454949 -5.727E-12 3.811E-05 3.543E-12 ETOT 24 -125.16903454946 3.115E-11 2.871E-05 2.426E-12 ETOT 25 -125.16903454948 -2.349E-11 2.503E-05 2.544E-13 ETOT 26 -125.16903454948 4.775E-12 1.934E-05 2.070E-14 ETOT 27 -125.16903454947 2.927E-12 1.632E-05 3.598E-14 ETOT 28 -125.16903454947 -9.805E-13 1.346E-05 4.274E-15 ETOT 29 -125.16903454947 3.595E-12 1.058E-05 5.609E-16 At SCF step 29 vres2 = 5.61E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.20412733E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.20412733E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.20412733E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM3_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.46074007 2 2.00000 10.07527467 3 2.00000 5.08178189 4 2.00000 5.08178189 5 2.00000 5.08178189 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.20513675281892E+00 5.20513675281892E+00 5.20513675281892E+00 5.20513675281892E+00 0.00000000000000E+00 5.20513675281892E+00 5.20513675281892E+00 5.20513675281892E+00 0.00000000000000E+00 0.00000000000000E+00 5.20513675281892E+00 5.20513675281892E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.04102735056378E+01 1.04102735056378E+01 1.04102735056378E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.04102735056378E+01 1.04102735056378E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.04102735056378E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.12820084119513E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.04102735056378E+01 1.04102735056378E+01 1.04102735056378E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.20412733202651E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.20412733202652E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.20412733202651E-04 Total energy (etotal) [Ha]= -1.25169034549470E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 7.85617E-03 Relative = 6.27625E-05 --- Iteration: ( 4/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.16623889164 -1.252E+02 8.448E-04 1.247E+02 ETOT 2 -125.17049229292 -4.253E-03 2.319E-04 1.338E+01 ETOT 3 -125.17055969804 -6.741E-05 1.775E-04 1.791E+01 ETOT 4 -125.17090245778 -3.428E-04 1.034E-04 5.532E+00 ETOT 5 -125.17109609585 -1.936E-04 7.456E-05 2.086E+00 ETOT 6 -125.17114978114 -5.369E-05 4.412E-05 4.849E-01 ETOT 7 -125.17116082547 -1.104E-05 5.440E-05 4.266E-02 ETOT 8 -125.17116213901 -1.314E-06 2.977E-05 1.429E-02 ETOT 9 -125.17116237284 -2.338E-07 2.600E-05 4.873E-03 ETOT 10 -125.17116248729 -1.145E-07 1.731E-05 5.560E-04 ETOT 11 -125.17116250274 -1.545E-08 1.552E-05 1.838E-04 ETOT 12 -125.17116251084 -8.101E-09 9.895E-06 1.660E-05 ETOT 13 -125.17116251158 -7.411E-10 1.123E-05 1.840E-06 ETOT 14 -125.17116251169 -1.106E-10 6.727E-06 9.260E-07 ETOT 15 -125.17116251172 -2.883E-11 1.162E-05 1.759E-07 ETOT 16 -125.17116251174 -1.964E-11 7.006E-06 1.336E-08 ETOT 17 -125.17116251172 1.869E-11 1.201E-05 7.427E-09 ETOT 18 -125.17116251174 -1.761E-11 7.270E-06 2.186E-09 ETOT 19 -125.17116251174 -2.842E-14 1.236E-05 4.011E-10 ETOT 20 -125.17116251174 5.869E-12 7.519E-06 2.816E-10 ETOT 21 -125.17116251173 8.427E-12 1.270E-05 7.169E-11 ETOT 22 -125.17116251174 -8.640E-12 7.753E-06 7.316E-12 ETOT 23 -125.17116251175 -1.118E-11 1.303E-05 1.515E-12 ETOT 24 -125.17116251175 -3.610E-12 7.974E-06 2.534E-13 ETOT 25 -125.17116251174 1.494E-11 1.334E-05 2.734E-14 ETOT 26 -125.17116251173 1.492E-12 8.182E-06 2.433E-14 ETOT 27 -125.17116251174 -4.363E-12 1.363E-05 2.530E-15 ETOT 28 -125.17116251174 -2.942E-12 8.379E-06 7.447E-17 At SCF step 28 vres2 = 7.45E-17 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.96818540E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.96818540E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -9.96818540E-05 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM4_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.46473702 2 2.00000 10.07495259 3 2.00000 5.08122371 4 2.00000 5.08122371 5 2.00000 5.08122371 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.23474787224988E+00 5.23474787224988E+00 5.23474787224988E+00 5.23474787224988E+00 0.00000000000000E+00 5.23474787224988E+00 5.23474787224988E+00 5.23474787224988E+00 0.00000000000000E+00 0.00000000000000E+00 5.23474787224988E+00 5.23474787224988E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.04694957444998E+01 1.04694957444998E+01 1.04694957444998E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.04694957444998E+01 1.04694957444998E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.04694957444998E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.14756500016130E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.04694957444998E+01 1.04694957444998E+01 1.04694957444998E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.96818540419508E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -9.96818540419499E-05 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -9.96818540419508E-05 Total energy (etotal) [Ha]= -1.25171162511742E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-2.12796E-03 Relative =-1.70006E-05 --- Iteration: ( 5/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17088400841 -1.252E+02 6.708E+00 1.517E+00 ETOT 2 -125.17093563475 -5.163E-05 3.783E-01 2.419E-01 ETOT 3 -125.17094055504 -4.920E-06 2.223E-03 7.990E-02 ETOT 4 -125.17094212175 -1.567E-06 4.741E-03 2.528E-02 ETOT 5 -125.17094276391 -6.422E-07 3.307E-03 6.114E-03 ETOT 6 -125.17094289042 -1.265E-07 2.419E-03 4.194E-04 ETOT 7 -125.17094290341 -1.300E-08 6.652E-04 1.004E-04 ETOT 8 -125.17094290492 -1.510E-09 5.272E-04 3.689E-05 ETOT 9 -125.17094290564 -7.188E-10 1.314E-04 5.813E-06 ETOT 10 -125.17094290571 -6.773E-11 9.868E-05 3.193E-06 ETOT 11 -125.17094290579 -8.150E-11 2.291E-05 5.874E-07 ETOT 12 -125.17094290580 -1.080E-11 1.860E-05 2.042E-08 ETOT 13 -125.17094290580 1.279E-13 5.631E-06 1.366E-08 ETOT 14 -125.17094290580 3.510E-12 1.884E-05 1.957E-09 ETOT 15 -125.17094290581 -5.699E-12 5.672E-06 1.076E-10 ETOT 16 -125.17094290581 -8.725E-12 1.905E-05 4.654E-11 ETOT 17 -125.17094290580 1.137E-11 5.701E-06 4.339E-12 ETOT 18 -125.17094290581 -1.005E-11 1.924E-05 7.944E-13 ETOT 19 -125.17094290579 1.874E-11 5.716E-06 8.512E-13 ETOT 20 -125.17094290580 -4.604E-12 1.940E-05 2.340E-13 ETOT 21 -125.17094290579 4.036E-12 5.717E-06 2.508E-14 ETOT 22 -125.17094290582 -2.085E-11 1.951E-05 5.941E-15 ETOT 23 -125.17094290582 -5.627E-12 5.701E-06 1.527E-15 ETOT 24 -125.17094290581 6.551E-12 1.957E-05 1.628E-16 At SCF step 24 vres2 = 1.63E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.01904130E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.01904130E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.01904130E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM5_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45881302 2 2.00000 10.07046314 3 2.00000 5.07743168 4 2.00000 5.07743168 5 2.00000 5.07743168 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.23143280967952E+00 5.23143280967952E+00 5.23143280967952E+00 5.23143280967952E+00 0.00000000000000E+00 5.23143280967952E+00 5.23143280967952E+00 5.23143280967952E+00 0.00000000000000E+00 0.00000000000000E+00 5.23143280967952E+00 5.23143280967952E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.04628656193590E+01 1.04628656193590E+01 1.04628656193590E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.04628656193590E+01 1.04628656193590E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.04628656193590E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.14538618970620E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.04628656193590E+01 1.04628656193590E+01 1.04628656193590E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.01904129738451E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.01904129738452E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.01904129738451E-04 Total energy (etotal) [Ha]= -1.25170942905814E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 2.19606E-04 Relative = 1.75445E-06 --- Iteration: ( 6/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17093650056 -1.252E+02 1.865E-05 1.248E-03 ETOT 2 -125.17093654305 -4.249E-08 1.903E-05 2.030E-04 ETOT 3 -125.17093654715 -4.103E-09 5.480E-06 6.709E-05 ETOT 4 -125.17093654842 -1.270E-09 1.927E-05 2.084E-05 ETOT 5 -125.17093654895 -5.291E-10 5.559E-06 5.060E-06 ETOT 6 -125.17093654905 -1.044E-10 1.901E-05 3.352E-07 ETOT 7 -125.17093654907 -1.560E-11 5.873E-06 7.592E-08 ETOT 8 -125.17093654907 4.022E-12 1.737E-05 2.793E-08 ETOT 9 -125.17093654907 -7.361E-12 6.775E-06 4.539E-09 ETOT 10 -125.17093654907 -6.395E-13 1.511E-05 2.700E-09 ETOT 11 -125.17093654908 -5.542E-13 6.900E-06 5.330E-10 ETOT 12 -125.17093654908 -9.621E-12 1.742E-05 1.621E-11 ETOT 13 -125.17093654907 1.842E-11 6.172E-06 1.163E-11 ETOT 14 -125.17093654909 -1.900E-11 2.300E-05 1.631E-12 ETOT 15 -125.17093654907 1.315E-11 1.551E-05 9.899E-14 ETOT 16 -125.17093654909 -1.342E-11 3.548E-05 4.946E-14 ETOT 17 -125.17093654906 2.103E-11 1.053E-04 6.503E-15 ETOT 18 -125.17093654908 -1.363E-11 2.226E-05 1.904E-15 ETOT 19 -125.17093654907 1.108E-11 5.253E-05 4.971E-16 At SCF step 19 vres2 = 4.97E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.01967476E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.01967476E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.01967476E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS3_TIM6_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45864328 2 2.00000 10.07033444 3 2.00000 5.07732301 4 2.00000 5.07732301 5 2.00000 5.07732301 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.23133786667335E+00 5.23133786667335E+00 5.23133786667335E+00 5.23133786667335E+00 0.00000000000000E+00 5.23133786667335E+00 5.23133786667335E+00 5.23133786667335E+00 0.00000000000000E+00 0.00000000000000E+00 5.23133786667335E+00 5.23133786667335E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.04626757333467E+01 1.04626757333467E+01 1.04626757333467E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.04626757333467E+01 1.04626757333467E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.04626757333467E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.14532382948571E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.04626757333467E+01 1.04626757333467E+01 1.04626757333467E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.01967475790804E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.01967475790805E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.01967475790807E-04 Total energy (etotal) [Ha]= -1.25170936549067E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 6.35675E-06 Relative = 5.07845E-08 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 4.2421E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.4672E-08; max= 5.2526E-05 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.76830476947737 2.76830476947737 2.76830476947737 3 2.76830476947737 0.00000000000000 2.76830476947737 4 2.76830476947737 2.76830476947737 0.00000000000000 5 0.00000000000000 2.76830476947737 2.76830476947737 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.462675733347 10.462675733347 10.462675733347 bohr = 5.536609538955 5.536609538955 5.536609538955 angstroms Fermi (or HOMO) energy (hartree) = 0.05308 Average Vxc (hartree)= -0.28830 Eigenvalues (hartree) for nkpt= 40 k points: kpt# 1, nband= 40, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.73736 -0.56407 -0.56301 -0.55240 -0.55239 -0.55238 -0.51023 -0.47817 -0.47511 -0.24898 -0.24869 -0.24852 -0.20703 -0.12573 -0.12108 -0.10106 -0.05201 -0.04994 -0.04842 -0.04542 -0.04481 -0.04300 0.18734 0.21525 0.21563 0.24478 0.24480 0.24691 0.25829 0.28180 0.28595 0.34188 0.35961 0.36206 0.41205 0.42575 0.43189 0.43739 0.44828 0.47582 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.86362949766889E+01 Hartree energy = 3.44900573279131E+01 XC energy = -1.94297799968768E+01 Ewald energy = -8.85511845857707E+01 PspCore energy = 5.10660564579202E+00 Loc. psp. energy= -1.01037566452647E+02 NL psp energy= -1.43853634641665E+01 >>>>>>>>> Etotal= -1.25170936549067E+02 Other information on the energy : Total energy(eV)= -3.40607440255237E+03 ; Band energy (Ha)= -1.3022962695E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.01967476E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.01967476E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.01967476E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.0000E+00 GPa] - sigma(1 1)= -2.99998621E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.99998621E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.99998621E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - nproc = 32 -> not optimal: autoparal keyword recommended in input file mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. 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)= 0.0000000 0.0000000 10.8449942 G(1)= 0.0000000 0.0000000 0.0922084 R(2)= 10.8449942 0.0000000 0.0000000 G(2)= 0.0922084 0.0000000 0.0000000 R(3)= 0.0000000 10.8449942 0.0000000 G(3)= 0.0000000 0.0922084 0.0000000 Unit cell volume ucvol= 1.2755221E+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= 64 64 64 ecut(hartree)= 41.895 => boxcut(ratio)= 2.02537 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file tbase1_xo_DS3_WFK _setup2: Arith. and geom. avg. npw (full set) are 16521.586 16521.582 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.07134123776 -1.251E+02 1.012E-03 6.299E+02 ETOT 2 -125.16370723410 -9.237E-02 4.751E-04 9.615E+01 ETOT 3 -125.17358171941 -9.874E-03 2.566E-04 5.688E+01 ETOT 4 -125.17663839136 -3.057E-03 9.721E-05 5.290E+00 ETOT 5 -125.17686628469 -2.279E-04 1.175E-04 1.520E+00 ETOT 6 -125.17691580178 -4.952E-05 2.553E-05 3.555E-01 ETOT 7 -125.17692591234 -1.011E-05 4.137E-05 1.145E-01 ETOT 8 -125.17692836328 -2.451E-06 2.487E-05 3.732E-02 ETOT 9 -125.17692909967 -7.364E-07 3.559E-05 1.297E-02 ETOT 10 -125.17692913717 -3.749E-08 2.598E-05 9.388E-03 ETOT 11 -125.17692930974 -1.726E-07 2.839E-05 3.194E-03 ETOT 12 -125.17692941019 -1.004E-07 2.865E-05 4.925E-05 ETOT 13 -125.17692941071 -5.190E-10 1.722E-05 1.312E-05 ETOT 14 -125.17692941101 -2.931E-10 2.765E-05 3.396E-06 ETOT 15 -125.17692941118 -1.759E-10 1.159E-05 7.551E-07 ETOT 16 -125.17692941120 -2.203E-11 2.648E-05 5.876E-08 ETOT 17 -125.17692941121 -9.166E-12 1.083E-05 1.139E-08 ETOT 18 -125.17692941119 1.920E-11 2.526E-05 1.310E-09 ETOT 19 -125.17692941120 -9.337E-12 1.042E-05 7.851E-10 ETOT 20 -125.17692941121 -1.017E-11 2.404E-05 8.021E-11 ETOT 21 -125.17692941121 2.800E-12 1.000E-05 2.554E-12 ETOT 22 -125.17692941121 2.018E-12 2.284E-05 2.354E-12 ETOT 23 -125.17692941119 1.805E-11 9.578E-06 2.983E-13 ETOT 24 -125.17692941120 -9.734E-12 2.167E-05 9.447E-15 ETOT 25 -125.17692941120 -5.230E-12 9.153E-06 3.808E-15 ETOT 26 -125.17692941121 -3.553E-13 2.053E-05 1.728E-15 ETOT 27 -125.17692941120 5.883E-12 8.729E-06 1.928E-16 At SCF step 27 vres2 = 1.93E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24352467E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24352467E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24352467E-07 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM1_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.47025240 2 2.00000 10.05952740 3 2.00000 5.06629360 4 2.00000 5.06629360 5 2.00000 5.06629360 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 5.42249712085243E+00 0.00000000000000E+00 0.00000000000000E+00 5.42249712085243E+00 5.42249712085243E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 1.08449942417049E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08449942417049E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.27552206935727E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08449942417049E+01 1.08449942417049E+01 1.08449942417049E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.24352467231834E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352467231401E-07 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.24352467234003E-07 Total energy (etotal) [Ha]= -1.25176929411199E+02 --- Iteration: ( 2/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.17438888753 -1.252E+02 1.097E-01 6.032E+01 ETOT 2 -125.17649665620 -2.108E-03 3.213E-03 7.751E+00 ETOT 3 -125.17652757926 -3.092E-05 4.078E-03 9.922E+00 ETOT 4 -125.17671869455 -1.911E-04 1.205E-03 3.125E+00 ETOT 5 -125.17681889986 -1.002E-04 1.058E-03 1.359E+00 ETOT 6 -125.17685076389 -3.186E-05 3.561E-04 3.568E-01 ETOT 7 -125.17685851345 -7.750E-06 5.589E-04 3.449E-02 ETOT 8 -125.17685946582 -9.524E-07 1.373E-04 1.082E-02 ETOT 9 -125.17685961894 -1.531E-07 1.789E-04 4.139E-03 ETOT 10 -125.17685971786 -9.892E-08 6.218E-05 5.867E-04 ETOT 11 -125.17685972924 -1.138E-08 6.107E-05 2.413E-04 ETOT 12 -125.17685973726 -8.024E-09 3.055E-05 3.876E-05 ETOT 13 -125.17685973827 -1.012E-09 3.046E-05 4.879E-06 ETOT 14 -125.17685973852 -2.477E-10 1.533E-05 1.872E-06 ETOT 15 -125.17685973859 -7.238E-11 2.528E-05 5.061E-07 ETOT 16 -125.17685973861 -1.576E-11 8.115E-06 7.144E-08 ETOT 17 -125.17685973861 1.833E-12 2.391E-05 4.735E-08 ETOT 18 -125.17685973860 1.036E-11 4.557E-06 1.453E-08 ETOT 19 -125.17685973862 -1.694E-11 2.257E-05 1.479E-09 ETOT 20 -125.17685973862 -2.785E-12 4.046E-06 8.307E-10 ETOT 21 -125.17685973861 1.211E-11 2.127E-05 1.922E-10 ETOT 22 -125.17685973860 1.918E-12 3.790E-06 4.399E-11 ETOT 23 -125.17685973861 -4.761E-12 2.001E-05 1.320E-11 ETOT 24 -125.17685973861 -1.279E-12 3.544E-06 4.255E-12 ETOT 25 -125.17685973861 4.277E-12 1.880E-05 8.507E-13 ETOT 26 -125.17685973862 -1.731E-11 3.309E-06 6.000E-13 ETOT 27 -125.17685973861 1.552E-11 1.762E-05 1.318E-13 ETOT 28 -125.17685973860 2.601E-12 3.085E-06 4.316E-15 ETOT 29 -125.17685973860 4.647E-12 1.650E-05 1.018E-15 ETOT 30 -125.17685973861 -1.330E-11 2.872E-06 3.411E-16 At SCF step 30 vres2 = 3.41E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.18940436E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -9.18940436E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -9.18940436E-06 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM2_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45364376 2 2.00000 10.04803420 3 2.00000 5.05665738 4 2.00000 5.05665738 5 2.00000 5.05665738 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.40036006605879E+00 5.40036006605879E+00 5.40036006605879E+00 5.40036006605879E+00 0.00000000000000E+00 5.40036006605879E+00 5.40036006605879E+00 5.40036006605879E+00 0.00000000000000E+00 0.00000000000000E+00 5.40036006605879E+00 5.40036006605879E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.08007201321176E+01 1.08007201321176E+01 1.08007201321176E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.08007201321176E+01 1.08007201321176E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.08007201321176E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.25996400543328E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.08007201321176E+01 1.08007201321176E+01 1.08007201321176E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -9.18940436465910E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -9.18940436465867E-06 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -9.18940436465910E-06 Total energy (etotal) [Ha]= -1.25176859738613E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 6.96726E-05 Relative = 5.56593E-07 --- Iteration: ( 3/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -124.86490962266 -1.249E+02 6.750E+02 8.079E+03 ETOT 2 -125.13506589642 -2.702E-01 1.014E+01 1.137E+03 ETOT 3 -125.15531563049 -2.025E-02 1.902E-01 3.445E+02 ETOT 4 -125.16180520666 -6.490E-03 5.719E-02 5.291E+01 ETOT 5 -125.16313290852 -1.328E-03 1.125E-02 1.014E+01 ETOT 6 -125.16343744650 -3.045E-04 4.823E-03 7.011E-01 ETOT 7 -125.16350056822 -6.312E-05 1.263E-03 2.664E-01 ETOT 8 -125.16350455251 -3.984E-06 2.761E-03 8.369E-02 ETOT 9 -125.16350641701 -1.865E-06 6.135E-04 1.567E-02 ETOT 10 -125.16350643602 -1.900E-08 1.164E-03 1.120E-02 ETOT 11 -125.16350666137 -2.254E-07 3.662E-04 2.761E-03 ETOT 12 -125.16350673545 -7.407E-08 4.925E-04 6.017E-05 ETOT 13 -125.16350673827 -2.819E-09 2.709E-04 1.082E-05 ETOT 14 -125.16350673894 -6.757E-10 2.862E-04 1.026E-05 ETOT 15 -125.16350673925 -3.100E-10 2.088E-04 1.173E-06 ETOT 16 -125.16350673931 -5.541E-11 2.148E-04 5.520E-08 ETOT 17 -125.16350673931 -2.075E-12 1.569E-04 4.974E-08 ETOT 18 -125.16350673932 -1.479E-11 1.645E-04 1.246E-08 ETOT 19 -125.16350673930 2.046E-11 1.157E-04 2.976E-09 ETOT 20 -125.16350673931 -4.420E-12 1.234E-04 1.145E-09 ETOT 21 -125.16350673931 -4.306E-12 8.410E-05 1.409E-10 ETOT 22 -125.16350673931 1.663E-12 9.110E-05 1.008E-10 ETOT 23 -125.16350673930 1.130E-11 6.052E-05 6.340E-12 ETOT 24 -125.16350673929 5.770E-12 6.648E-05 1.997E-12 ETOT 25 -125.16350673930 -8.640E-12 4.323E-05 1.831E-12 ETOT 26 -125.16350673931 -1.067E-11 4.808E-05 4.644E-13 ETOT 27 -125.16350673931 3.226E-12 3.072E-05 4.680E-14 ETOT 28 -125.16350673931 -1.094E-12 3.455E-05 2.100E-14 ETOT 29 -125.16350673931 -2.345E-12 2.176E-05 2.094E-15 ETOT 30 -125.16350673932 -3.951E-12 2.596E-05 5.268E-16 At SCF step 30 vres2 = 5.27E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.67510778E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.67510778E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.67510778E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM3_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.47598828 2 2.00000 10.09619856 3 2.00000 5.09992786 4 2.00000 5.09992786 5 2.00000 5.09992786 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.14510798194703E+00 5.14510798194703E+00 5.14510798194703E+00 5.14510798194703E+00 0.00000000000000E+00 5.14510798194703E+00 5.14510798194703E+00 5.14510798194703E+00 0.00000000000000E+00 0.00000000000000E+00 5.14510798194703E+00 5.14510798194703E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.02902159638941E+01 1.02902159638941E+01 1.02902159638941E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.02902159638941E+01 1.02902159638941E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.02902159638941E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.08961599186746E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.02902159638941E+01 1.02902159638941E+01 1.02902159638941E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.67510778395744E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.67510778395743E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.67510778395742E-04 Total energy (etotal) [Ha]= -1.25163506739316E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 1.33530E-02 Relative = 1.06679E-04 --- Iteration: ( 4/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.15592326118 -1.252E+02 1.136E-03 3.040E+02 ETOT 2 -125.16641213070 -1.049E-02 6.610E-04 4.107E+01 ETOT 3 -125.16731714334 -9.050E-04 2.775E-04 1.403E+01 ETOT 4 -125.16779792414 -4.808E-04 4.698E-04 1.215E+00 ETOT 5 -125.16781077467 -1.285E-05 1.079E-04 4.955E-01 ETOT 6 -125.16782217553 -1.140E-05 1.067E-04 1.156E-01 ETOT 7 -125.16782519295 -3.017E-06 1.047E-04 1.589E-02 ETOT 8 -125.16782541510 -2.222E-07 4.415E-05 5.776E-03 ETOT 9 -125.16782556055 -1.455E-07 4.968E-05 1.579E-03 ETOT 10 -125.16782559964 -3.908E-08 2.948E-05 3.376E-04 ETOT 11 -125.16782561887 -1.923E-08 2.797E-05 2.406E-05 ETOT 12 -125.16782562092 -2.054E-09 2.087E-05 2.566E-06 ETOT 13 -125.16782562111 -1.893E-10 1.685E-05 7.640E-07 ETOT 14 -125.16782562117 -6.483E-11 1.589E-05 3.734E-07 ETOT 15 -125.16782562119 -1.570E-11 1.735E-05 4.123E-08 ETOT 16 -125.16782562119 -2.174E-12 1.294E-05 1.024E-09 ETOT 17 -125.16782562119 3.695E-13 1.796E-05 2.358E-10 ETOT 18 -125.16782562120 -9.791E-12 1.117E-05 8.672E-11 ETOT 19 -125.16782562120 -1.663E-12 1.857E-05 2.200E-11 ETOT 20 -125.16782562119 8.242E-12 1.012E-05 1.488E-11 ETOT 21 -125.16782562120 -4.135E-12 1.921E-05 5.608E-12 ETOT 22 -125.16782562118 1.445E-11 9.517E-06 1.881E-14 ETOT 23 -125.16782562119 -3.013E-12 1.983E-05 2.527E-15 ETOT 24 -125.16782562119 2.416E-13 9.193E-06 2.026E-16 At SCF step 24 vres2 = 2.03E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.31350145E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.31350145E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.31350145E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM4_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.46290699 2 2.00000 10.07907468 3 2.00000 5.08509701 4 2.00000 5.08509701 5 2.00000 5.08509701 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.19032027961011E+00 5.19032027961011E+00 5.19032027961011E+00 5.19032027961011E+00 0.00000000000000E+00 5.19032027961011E+00 5.19032027961011E+00 5.19032027961011E+00 0.00000000000000E+00 0.00000000000000E+00 5.19032027961011E+00 5.19032027961011E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.03806405592202E+01 1.03806405592202E+01 1.03806405592202E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.03806405592202E+01 1.03806405592202E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.03806405592202E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.11859393478405E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.03806405592202E+01 1.03806405592202E+01 1.03806405592202E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.31350145153181E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.31350145153177E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.31350145153181E-04 Total energy (etotal) [Ha]= -1.25167825621187E+02 Difference of energy with previous step (new-old): Absolute (Ha)=-4.31888E-03 Relative =-3.45053E-05 --- Iteration: ( 5/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.16712958569 -1.252E+02 3.479E-02 4.922E+00 ETOT 2 -125.16729416942 -1.646E-04 1.706E-03 8.120E-01 ETOT 3 -125.16731006544 -1.590E-05 4.830E-04 2.635E-01 ETOT 4 -125.16731485938 -4.794E-06 1.472E-03 7.393E-02 ETOT 5 -125.16731677427 -1.915E-06 5.832E-04 1.696E-02 ETOT 6 -125.16731713232 -3.580E-07 1.604E-04 9.935E-04 ETOT 7 -125.16731716817 -3.585E-08 2.508E-05 1.993E-04 ETOT 8 -125.16731717136 -3.188E-09 2.553E-05 6.851E-05 ETOT 9 -125.16731717261 -1.246E-09 7.433E-06 1.099E-05 ETOT 10 -125.16731717269 -8.099E-11 2.049E-05 7.883E-06 ETOT 11 -125.16731717285 -1.656E-10 7.490E-06 1.720E-06 ETOT 12 -125.16731717290 -4.781E-11 2.063E-05 2.427E-08 ETOT 13 -125.16731717289 4.732E-12 7.591E-06 4.025E-09 ETOT 14 -125.16731717289 5.940E-12 2.062E-05 4.656E-09 ETOT 15 -125.16731717290 -8.882E-12 7.697E-06 5.552E-10 ETOT 16 -125.16731717290 2.700E-13 2.048E-05 8.839E-12 ETOT 17 -125.16731717289 3.581E-12 7.796E-06 1.023E-11 ETOT 18 -125.16731717291 -1.363E-11 2.022E-05 2.473E-12 ETOT 19 -125.16731717289 1.513E-11 7.885E-06 5.718E-13 ETOT 20 -125.16731717288 8.342E-12 1.989E-05 1.952E-13 ETOT 21 -125.16731717289 -2.544E-12 7.964E-06 2.422E-14 ETOT 22 -125.16731717290 -1.221E-11 1.951E-05 2.362E-15 ETOT 23 -125.16731717290 -3.268E-12 8.031E-06 1.576E-15 ETOT 24 -125.16731717289 8.072E-12 1.911E-05 3.672E-16 At SCF step 24 vres2 = 3.67E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35851464E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35851464E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.35851464E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM5_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45228473 2 2.00000 10.07102298 3 2.00000 5.07831586 4 2.00000 5.07831586 5 2.00000 5.07831586 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.18442677138617E+00 5.18442677138617E+00 5.18442677138617E+00 5.18442677138617E+00 0.00000000000000E+00 5.18442677138617E+00 5.18442677138617E+00 5.18442677138617E+00 0.00000000000000E+00 0.00000000000000E+00 5.18442677138617E+00 5.18442677138617E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.03688535427723E+01 1.03688535427723E+01 1.03688535427723E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.03688535427723E+01 1.03688535427723E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.03688535427723E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.11478783451963E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.03688535427723E+01 1.03688535427723E+01 1.03688535427723E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.35851464217203E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.35851464217203E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.35851464217203E-04 Total energy (etotal) [Ha]= -1.25167317172894E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 5.08448E-04 Relative = 4.06214E-06 --- Iteration: ( 6/100) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -125.16730497506 -1.252E+02 2.122E-05 2.712E-03 ETOT 2 -125.16730506631 -9.126E-08 1.843E-05 4.108E-04 ETOT 3 -125.16730507469 -8.372E-09 8.204E-06 1.336E-04 ETOT 4 -125.16730507739 -2.703E-09 1.825E-05 4.094E-05 ETOT 5 -125.16730507846 -1.067E-09 8.201E-06 9.433E-06 ETOT 6 -125.16730507865 -1.928E-10 1.808E-05 6.287E-07 ETOT 7 -125.16730507868 -2.981E-11 8.208E-06 1.546E-07 ETOT 8 -125.16730507867 1.320E-11 1.774E-05 5.477E-08 ETOT 9 -125.16730507866 9.436E-12 8.205E-06 8.234E-09 ETOT 10 -125.16730507867 -9.322E-12 1.736E-05 4.401E-09 ETOT 11 -125.16730507869 -2.071E-11 8.192E-06 7.514E-10 ETOT 12 -125.16730507867 1.332E-11 1.696E-05 2.141E-11 ETOT 13 -125.16730507867 3.922E-12 8.169E-06 1.689E-11 ETOT 14 -125.16730507866 6.366E-12 1.652E-05 2.277E-12 ETOT 15 -125.16730507867 -1.151E-11 8.135E-06 1.220E-13 ETOT 16 -125.16730507868 -1.108E-12 1.606E-05 5.755E-14 ETOT 17 -125.16730507868 -5.912E-12 8.091E-06 7.004E-15 ETOT 18 -125.16730507867 1.354E-11 1.558E-05 2.008E-15 ETOT 19 -125.16730507868 -1.226E-11 8.036E-06 5.130E-16 At SCF step 19 vres2 = 5.13E-16 < tolvrs= 1.00E-15 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35958599E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35958599E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.35958599E-04 sigma(2 1)= 0.00000000E+00 bonds_lgth_angles : about to open file tbase1_xo_DS4_TIM6_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.45203587 2 2.00000 10.07083418 3 2.00000 5.07815696 4 2.00000 5.07815696 5 2.00000 5.07815696 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.18428881521539E+00 5.18428881521539E+00 5.18428881521539E+00 5.18428881521539E+00 0.00000000000000E+00 5.18428881521539E+00 5.18428881521539E+00 5.18428881521539E+00 0.00000000000000E+00 0.00000000000000E+00 5.18428881521539E+00 5.18428881521539E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Reduced forces (fred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 1.03685776304308E+01 1.03685776304308E+01 1.03685776304308E+01 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 0.00000000000000E+00 1.03685776304308E+01 1.03685776304308E+01 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.03685776304308E+01 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.11469884429447E+03 Angles (23,13,12)= [degrees] 9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01 Lengths [Bohr] 1.03685776304308E+01 1.03685776304308E+01 1.03685776304308E+01 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -1.35958599284386E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.35958599284385E-04 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -1.35958599284388E-04 Total energy (etotal) [Ha]= -1.25167305078680E+02 Difference of energy with previous step (new-old): Absolute (Ha)= 1.20942E-05 Relative = 9.66244E-08 At Broyd/MD step 6, gradients are converged : max grad (force/stress) = 1.3993E-07 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.3376E-09; max= 8.0360E-06 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.74340748376004 2.74340748376004 2.74340748376004 3 2.74340748376004 0.00000000000000 2.74340748376004 4 2.74340748376004 2.74340748376004 0.00000000000000 5 0.00000000000000 2.74340748376004 2.74340748376004 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.368577630431 10.368577630431 10.368577630431 bohr = 5.486814967520 5.486814967520 5.486814967520 angstroms Fermi (or HOMO) energy (hartree) = 0.06565 Average Vxc (hartree)= -0.29255 Eigenvalues (hartree) for nkpt= 40 k points: kpt# 1, nband= 40, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.73022 -0.55752 -0.55632 -0.54393 -0.54392 -0.54391 -0.50766 -0.47227 -0.46885 -0.24218 -0.24186 -0.24165 -0.19958 -0.12335 -0.11841 -0.09651 -0.04776 -0.04559 -0.04400 -0.04054 -0.03980 -0.03779 0.19535 0.22073 0.22118 0.25110 0.25215 0.25310 0.27129 0.29460 0.29886 0.34974 0.36850 0.37030 0.42417 0.43476 0.44379 0.44942 0.45843 0.48599 prteigrs : prtvol=0 or 1, do not print more k-points. -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.86795313288182E+01 Hartree energy = 3.40868290177830E+01 XC energy = -1.94490103766351E+01 Ewald energy = -8.93548144352526E+01 PspCore energy = 5.24690338009072E+00 Loc. psp. energy= -1.00004540855090E+02 NL psp energy= -1.43722031383946E+01 >>>>>>>>> Etotal= -1.25167305078680E+02 Other information on the energy : Total energy(eV)= -3.40597558521770E+03 ; Band energy (Ha)= -1.2766740733E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.35958599E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.35958599E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.35958599E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.0000E+00 GPa] - sigma(1 1)= -4.00003942E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.00003942E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.00003942E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 1.0694666581E+01 1.0694666581E+01 1.0694666581E+01 Bohr acell2 1.0569967845E+01 1.0569967845E+01 1.0569967845E+01 Bohr acell3 1.0462675733E+01 1.0462675733E+01 1.0462675733E+01 Bohr acell4 1.0368577630E+01 1.0368577630E+01 1.0368577630E+01 Bohr amu 1.32905430E+02 2.07200000E+02 3.54527000E+01 dilatmx 1.05000000E+00 ecut 3.80000000E+01 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -1.2517607885E+02 etotal2 -1.2517394580E+02 etotal3 -1.2517093655E+02 etotal4 -1.2516730508E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getwfk -1 ionmov 2 iscf 5 ixc 11 jdtset 1 2 3 4 kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -8.33333333E-02 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -1.66666667E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -2.50000000E-01 8.33333333E-02 -1.66666667E-01 -2.50000000E-01 1.66666667E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -3.33333333E-01 -3.33333333E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 1.66666667E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 1.66666667E-01 -2.50000000E-01 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -3.33333333E-01 2.50000000E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 8.33333333E-02 -4.16666667E-01 5.00000000E-01 1.66666667E-01 -3.33333333E-01 5.00000000E-01 2.50000000E-01 -4.16666667E-01 -4.16666667E-01 2.50000000E-01 -3.33333333E-01 -4.16666667E-01 3.33333333E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 -4.16666667E-01 5.00000000E-01 3.33333333E-01 -4.16666667E-01 -4.16666667E-01 4.16666667E-01 -4.16666667E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 4.16666667E-01 kptrlatt 6 -6 6 -6 6 6 -6 -6 6 kptrlen 1.12704486E+02 P mkmem 2 natom 5 nband 40 ndtset 4 ngfft 64 64 64 nkpt 40 nstep 200 nsym 48 ntime 100 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optcell 2 pawecutdg 1.00000000E+02 Hartree prtcif 1 prtden 0 prteig 0 prtgeo 1 rprim 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 221 strtarget1 -3.39892892E-05 -3.39892892E-05 -3.39892892E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget2 -6.79785785E-05 -6.79785785E-05 -6.79785785E-05 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget3 -1.01967900E-04 -1.01967900E-04 -1.01967900E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 strtarget4 -1.35957200E-04 -1.35957200E-04 -1.35957200E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 strten1 -3.3989195937E-05 -3.3989195937E-05 -3.3989195937E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -6.7979577327E-05 -6.7979577327E-05 -6.7979577327E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -1.0196747579E-04 -1.0196747579E-04 -1.0196747579E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -1.3595859928E-04 -1.3595859928E-04 -1.3595859928E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 timopt 2 tolmxf 5.00000000E-06 tolvrs 1.00000000E-15 typat 1 2 3 3 3 wtk 0.02778 0.00926 0.02778 0.02778 0.02778 0.02778 0.01389 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.01389 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.00926 0.01389 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.00694 0.00694 0.02778 0.02778 0.02778 0.02778 0.00694 0.00694 0.02778 0.00926 0.00694 0.00694 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 2.8296869041E+00 0.0000000000E+00 0.0000000000E+00 2.8296869041E+00 2.8296869041E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7966930396E+00 2.7966930396E+00 2.7966930396E+00 2.7966930396E+00 0.0000000000E+00 2.7966930396E+00 2.7966930396E+00 2.7966930396E+00 0.0000000000E+00 0.0000000000E+00 2.7966930396E+00 2.7966930396E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7683047695E+00 2.7683047695E+00 2.7683047695E+00 2.7683047695E+00 0.0000000000E+00 2.7683047695E+00 2.7683047695E+00 2.7683047695E+00 0.0000000000E+00 0.0000000000E+00 2.7683047695E+00 2.7683047695E+00 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.7434074838E+00 2.7434074838E+00 2.7434074838E+00 2.7434074838E+00 0.0000000000E+00 2.7434074838E+00 2.7434074838E+00 2.7434074838E+00 0.0000000000E+00 0.0000000000E+00 2.7434074838E+00 2.7434074838E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.3473332905E+00 5.3473332905E+00 5.3473332905E+00 5.3473332905E+00 0.0000000000E+00 5.3473332905E+00 5.3473332905E+00 5.3473332905E+00 0.0000000000E+00 0.0000000000E+00 5.3473332905E+00 5.3473332905E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.2849839226E+00 5.2849839226E+00 5.2849839226E+00 5.2849839226E+00 0.0000000000E+00 5.2849839226E+00 5.2849839226E+00 5.2849839226E+00 0.0000000000E+00 0.0000000000E+00 5.2849839226E+00 5.2849839226E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.2313378667E+00 5.2313378667E+00 5.2313378667E+00 5.2313378667E+00 0.0000000000E+00 5.2313378667E+00 5.2313378667E+00 5.2313378667E+00 0.0000000000E+00 0.0000000000E+00 5.2313378667E+00 5.2313378667E+00 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.1842888152E+00 5.1842888152E+00 5.1842888152E+00 5.1842888152E+00 0.0000000000E+00 5.1842888152E+00 5.1842888152E+00 5.1842888152E+00 0.0000000000E+00 0.0000000000E+00 5.1842888152E+00 5.1842888152E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 znucl 55.00000 82.00000 17.00000 ================================================================================ - Total cpu time (s,m,h): 367935.5 6132.26 102.204 - Total wall clock time (s,m,h): 368699.4 6144.99 102.416 - - For major independent code sections, cpu and wall times (sec), - as well as % of the time and number of calls for node 0- - - cpu_time = 11458.8, wall_time = 11521.9 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - projbd 4449.088 1.2 4460.644 1.2 391588 -1.00 1.00 1.00 - vtorho(MPI) 2503.551 0.7 2516.243 0.7 573 -1.00 0.99 0.99 - nonlop(apply) 2159.705 0.6 2169.233 0.6 245154 -1.00 1.00 1.00 - others (110) 1887.976 0.5 1894.280 0.5 -1 -1.00 1.00 1.00 - - - subtotal 11000.320 3.0 11040.400 3.0 1.00 1.00 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - - cpu_time = 367935.5, wall_time = 368699.4 - - routine cpu % wall % number of calls Gflops Speedup Efficacity - (-1=no count) - vtorho(MPI) 145201.414 39.5 145588.300 39.5 18336 -1.00 1.00 1.00 - projbd 110199.022 30.0 110333.324 29.9 7836320 -1.00 1.00 1.00 - nonlop(apply) 51217.156 13.9 51302.489 13.9 4905360 -1.00 1.00 1.00 - fourwf%(pot) 30890.882 8.4 30936.092 8.4 4905360 -1.00 1.00 1.00 - vtowfk(ssdiag) 5767.488 1.6 5770.287 1.6 -32 -1.00 1.00 1.00 - fourdp 4378.698 1.2 4406.291 1.2 244800 -1.00 0.99 0.99 - xc:pot/=fourdp 3120.646 0.8 3141.037 0.9 19040 -1.00 0.99 0.99 - fourwf%(den) 2006.629 0.5 2009.416 0.5 506880 -1.00 1.00 1.00 - others (105) 3252.616 0.9 3236.438 0.9 -1 -1.00 1.00 1.00 - - subtotal 356034.549 96.8 356723.675 96.8 1.00 1.00 ================================================================================ 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 https://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 https://www.abinit.org/about/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - - [2] 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 https://www.abinit.org/about/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - - [3] 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 https://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: - - [4] 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. - - [5] Towards a potential-based conjugate gradient algorithm for order-N self-consistent - total energy calculations. - X. Gonze, Phys. Rev. B 54, 4383 (1996). - Comment : The potential-based conjugate-gradient algorithm, used when iscf=5, is not published. - However, many elements of this algorithm have been explained in the paper above. - - Proc. 0 individual time (sec): cpu= 11458.8 wall= 11521.9 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 11 COMMENTs to log file. +Overall time at end (sec) : cpu= 367936.0 wall= 368699.9