.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t42.in - output file -> t42.out - root for input files -> t42i - root for output files -> t42o DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 10 mpssoang= 3 mpw = 92 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.934 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 28 mpssoang= 3 mpw = 94 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.039 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 60 mpssoang= 3 mpw = 95 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.227 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.263 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree getwfk -1 ionmov 3 jdtset 1 2 3 4 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -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 -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 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -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 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -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 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt4 -6.25000000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 6.25000000E-02 -1.87500000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 6.25000000E-02 -6.25000000E-02 -2.50000000E-01 1.25000000E-01 -6.25000000E-02 5.00000000E-01 0.00000000E+00 -1.25000000E-01 -4.37500000E-01 0.00000000E+00 -6.25000000E-02 -4.37500000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.12500000E-01 0.00000000E+00 -1.87500000E-01 -3.12500000E-01 6.25000000E-02 -1.25000000E-01 -3.12500000E-01 1.25000000E-01 -6.25000000E-02 -3.12500000E-01 1.87500000E-01 -6.25000000E-02 3.75000000E-01 0.00000000E+00 -1.25000000E-01 4.37500000E-01 0.00000000E+00 -1.87500000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 0.00000000E+00 -1.87500000E-01 -4.37500000E-01 6.25000000E-02 -1.25000000E-01 -4.37500000E-01 1.25000000E-01 -6.25000000E-02 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 -3.75000000E-01 1.87500000E-01 -6.25000000E-02 -3.75000000E-01 2.50000000E-01 -6.25000000E-02 2.50000000E-01 0.00000000E+00 -1.25000000E-01 3.12500000E-01 0.00000000E+00 -1.87500000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 4.37500000E-01 0.00000000E+00 -3.12500000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 6.25000000E-02 -1.87500000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 -4.37500000E-01 0.00000000E+00 -3.12500000E-01 -4.37500000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 1.25000000E-01 -1.87500000E-01 -4.37500000E-01 1.87500000E-01 -1.25000000E-01 -4.37500000E-01 2.50000000E-01 -6.25000000E-02 -4.37500000E-01 3.12500000E-01 -6.25000000E-02 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.87500000E-01 0.00000000E+00 -1.87500000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.12500000E-01 0.00000000E+00 outvar1 : prtvol=0, do not print more k-points. kptrlen1 1.52000000E+01 kptrlen2 3.04000000E+01 kptrlen3 4.56000000E+01 kptrlen4 6.08000000E+01 kptopt 1 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 4 -4 4 -4 4 4 -4 -4 4 kptrlatt3 6 -6 6 -6 6 6 -6 -6 6 kptrlatt4 8 -8 8 -8 8 8 -8 -8 8 P mkmem1 2 P mkmem2 10 P mkmem3 28 P mkmem4 60 natom 1 nband1 3 nband2 3 nband3 3 nband4 3 ndtset 4 ngfft 15 15 15 nkpt1 2 nkpt2 10 nkpt3 28 nkpt4 60 nstep 10 nsym 48 ntime 10 ntypat 1 occ1 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ2 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ3 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ4 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 prtocc : prtvol=0, do not print more k-points. occopt 4 optcell 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 5.00000000E-02 Hartree typat 1 wtk1 0.75000 0.25000 wtk2 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk3 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk4 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 outvar1 : prtvol=0, do not print more k-points. znucl 13.00000 ================================================================================ 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 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 8.458196 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local 13.00000 3.00000 981214 znucl, zion, pspdat 6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.36305739 --- l ekb(1:nproj) --> 0 1.768744 1 0.900554 pspatm: atomic psp has been read and splines computed 4.08917216E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0976647769158 -2.098E+00 1.024E-03 3.819E-01 0.000E+00 0.000E+00 ETOT 2 -2.0979329058481 -2.681E-04 3.236E-10 1.004E-02 0.000E+00 0.000E+00 ETOT 3 -2.0979386198634 -5.714E-06 1.037E-07 1.166E-03 0.000E+00 0.000E+00 ETOT 4 -2.0979387375844 -1.177E-07 7.427E-10 2.952E-05 0.000E+00 0.000E+00 ETOT 5 -2.0979387445003 -6.916E-09 1.446E-10 7.042E-06 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 6.916E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.65790485E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.65790485E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.65790485E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09793874450026E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979574784518 -2.098E+00 2.145E-12 1.600E-05 0.000E+00 0.000E+00 ETOT 2 -2.0979574857397 -7.288E-09 1.978E-15 9.932E-07 0.000E+00 0.000E+00 ETOT 3 -2.0979574862355 -4.958E-10 7.938E-12 2.179E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.958E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.50177049E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.50177049E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.50177049E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893799769E+00 7.5893799769E+00 7.5893799769E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0928458318E+02 Bohr^3 lengths= 5.3665020467E+00 5.3665020467E+00 5.3665020467E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09795748623547E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979806933276 -2.098E+00 2.297E-11 1.361E-04 0.000E+00 0.000E+00 ETOT 2 -2.0979807545208 -6.119E-08 1.703E-14 8.410E-06 0.000E+00 0.000E+00 ETOT 3 -2.0979807586565 -4.136E-09 6.486E-11 1.831E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.136E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.95200891E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.95200891E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.95200891E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5585305306E+00 7.5585305306E+00 7.5585305306E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0795732714E+02 Bohr^3 lengths= 5.3446881940E+00 5.3446881940E+00 5.3446881940E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09798075865649E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 3.9520E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.5178E-11; max= 6.4863E-11 -0.2500 0.5000 0.0000 1 6.48630E-11 kpt; spin; max resid(k); each band: 5.57E-11 3.87E-11 6.49E-11 -0.2500 0.0000 0.0000 1 2.31392E-11 kpt; spin; max resid(k); each band: 1.42E-11 2.31E-11 1.45E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.558530530579 7.558530530579 7.558530530579 bohr = 3.999802103918 3.999802103918 3.999802103918 angstroms Fermi (or HOMO) energy (hartree) = 0.26852 Average Vxc (hartree)= -0.34748 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09429 0.25443 0.41915 occupation numbers for kpt# 1 2.00003 1.33307 0.00014 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07036 0.41100 0.68883 occupation numbers for kpt# 2 2.00000 0.00030 0.00000 ,Min el dens= 2.7389E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8411E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3240E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3240E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.71034841735381E-01 Hartree energy = 3.85036833019907E-03 XC energy = -8.08469925154334E-01 Ewald energy = -2.72961513485254E+00 PspCore energy = 3.78776713607003E-02 Loc. psp. energy= 8.27329379323011E-02 NL psp energy= 4.52605737002708E-01 >>>>> Internal E= -2.08998350364558E+00 -kT*entropy = -7.99725501090832E-03 >>>>>>>>> Etotal= -2.09798075865649E+00 Other information on the energy : Total energy(eV)= -5.70889610974034E+01 ; Band energy (Ha)= 3.6071781580E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.95200891E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.95200891E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.95200891E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1627E-02 GPa] - sigma(1 1)= -1.16272101E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.16272101E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.16272101E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t42o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 85, make ikpt,npw= 1 85 - newkpt: read input wf with ikpt,npw= 2 87, make ikpt,npw= 2 87 - newkpt: read input wf with ikpt,npw= 3 87, make ikpt,npw= 3 87 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 6 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 7 92, make ikpt,npw= 7 92 - newkpt: read input wf with ikpt,npw= 8 92, make ikpt,npw= 8 92 - newkpt: read input wf with ikpt,npw= 9 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0980846483906 -2.098E+00 2.709E-02 1.798E-04 0.000E+00 0.000E+00 ETOT 2 -2.0980848306398 -1.822E-07 7.392E-07 1.048E-05 0.000E+00 0.000E+00 ETOT 3 -2.0980848376994 -7.060E-09 2.730E-09 2.050E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 7.060E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.69712094E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.69712094E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.69712094E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09808483769939E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0981675520976 -2.098E+00 4.065E-08 7.538E-05 0.000E+00 0.000E+00 ETOT 2 -2.0981675857695 -3.367E-08 1.122E-13 4.636E-06 0.000E+00 0.000E+00 ETOT 3 -2.0981675880638 -2.294E-09 4.759E-11 1.286E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.294E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.62022543E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.62022543E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.62022543E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5778905643E+00 7.5778905643E+00 7.5778905643E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0878900286E+02 Bohr^3 lengths= 5.3583778051E+00 5.3583778051E+00 5.3583778051E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09816758806380E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0982863515081 -2.098E+00 2.980E-09 6.881E-04 0.000E+00 0.000E+00 ETOT 2 -2.0982866472146 -2.957E-07 6.173E-13 4.178E-05 0.000E+00 0.000E+00 ETOT 3 -2.0982866669999 -1.979E-08 3.982E-10 1.153E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.979E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.02634055E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.02634055E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.02634055E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5111836651E+00 7.5111836651E+00 7.5111836651E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0594126477E+02 Bohr^3 lengths= 5.3112089044E+00 5.3112089044E+00 5.3112089044E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09828666699987E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0982871024750 -2.098E+00 2.338E-11 2.927E-06 0.000E+00 0.000E+00 ETOT 2 -2.0982871037549 -1.280E-09 2.674E-15 1.775E-07 0.000E+00 0.000E+00 ETOT 3 -2.0982871038394 -8.453E-11 1.706E-12 4.414E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 8.453E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.21992511E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.21992511E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.21992511E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5069931449E+00 7.5069931449E+00 7.5069931449E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0576404847E+02 Bohr^3 lengths= 5.3082457591E+00 5.3082457591E+00 5.3082457591E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09828710383942E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 3.2199E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.7719E-13; max= 1.7063E-12 -0.1250 -0.2500 0.0000 1 2.85223E-13 kpt; spin; max resid(k); each band: 1.60E-13 2.68E-13 2.85E-13 -0.1250 0.5000 0.0000 1 1.35652E-12 kpt; spin; max resid(k); each band: 9.81E-13 6.21E-13 1.36E-12 -0.2500 -0.3750 0.0000 1 1.30179E-12 kpt; spin; max resid(k); each band: 9.81E-13 3.12E-13 1.30E-12 -0.1250 -0.3750 0.1250 1 1.70635E-12 kpt; spin; max resid(k); each band: 4.74E-13 1.10E-12 1.71E-12 -0.1250 0.2500 0.0000 1 1.18569E-12 kpt; spin; max resid(k); each band: 5.29E-13 1.12E-12 1.19E-12 -0.2500 0.3750 0.0000 1 1.38976E-12 kpt; spin; max resid(k); each band: 5.38E-13 1.30E-12 1.39E-12 -0.3750 0.5000 0.0000 1 1.27762E-12 kpt; spin; max resid(k); each band: 1.09E-12 1.28E-12 6.55E-13 -0.2500 0.5000 0.1250 1 1.30916E-12 kpt; spin; max resid(k); each band: 9.47E-13 3.44E-13 1.31E-12 -0.1250 0.0000 0.0000 1 1.54397E-13 kpt; spin; max resid(k); each band: 1.32E-13 1.54E-13 9.68E-14 -0.3750 0.0000 0.0000 1 1.06317E-12 kpt; spin; max resid(k); each band: 2.94E-13 3.36E-13 1.06E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.506993144887 7.506993144887 7.506993144887 bohr = 3.972529693906 3.972529693906 3.972529693906 angstroms Fermi (or HOMO) energy (hartree) = 0.29229 Average Vxc (hartree)= -0.34959 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.07248 0.49039 0.62413 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) 0.09456 0.17722 0.57714 occupation numbers for kpt# 2 2.00000 2.01301 0.00000 kpt# 3, nband= 3, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) 0.01178 0.41167 0.50141 occupation numbers for kpt# 3 2.00000 0.00176 0.00000 kpt# 4, nband= 3, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) 0.05343 0.29530 0.46361 occupation numbers for kpt# 4 2.00000 0.74138 0.00001 kpt# 5, nband= 3, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.03014 0.37465 0.54040 occupation numbers for kpt# 5 2.00000 0.00486 0.00000 kpt# 6, nband= 3, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) 0.13537 0.21568 0.38673 occupation numbers for kpt# 6 2.00024 2.10851 0.00500 kpt# 7, nband= 3, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) 0.13405 0.30474 0.37402 occupation numbers for kpt# 7 2.00021 0.46198 0.00477 kpt# 8, nband= 3, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) 0.17427 0.25501 0.34587 occupation numbers for kpt# 8 2.01035 1.95985 0.00327 kpt# 9, nband= 3, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.11517 0.60440 0.73133 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) 0.01182 0.25770 0.69842 occupation numbers for kpt# 10 2.00000 1.90988 0.00000 ,Min el dens= 2.6452E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7214E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4062E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4062E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.75814402865209E-01 Hartree energy = 4.20241495212704E-03 XC energy = -8.13722115095413E-01 Ewald energy = -2.74835462552212E+00 PspCore energy = 3.86631583944425E-02 Loc. psp. energy= 9.56118305656593E-02 NL psp energy= 4.51122764944796E-01 >>>>> Internal E= -2.09666216889530E+00 -kT*entropy = -1.62493494412177E-03 >>>>>>>>> Etotal= -2.09828710383942E+00 Other information on the energy : Total energy(eV)= -5.70972971739660E+01 ; Band energy (Ha)= 3.7070018970E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.21992511E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.21992511E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.21992511E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.4733E-04 GPa] - sigma(1 1)= -9.47334549E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.47334549E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.47334549E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t42o_DS2_WFK - newkpt: read input wf with ikpt,npw= 1 85, make ikpt,npw= 1 85 - newkpt: read input wf with ikpt,npw= 2 87, make ikpt,npw= 2 87 - newkpt: read input wf with ikpt,npw= 3 87, make ikpt,npw= 3 87 - newkpt: read input wf with ikpt,npw= 4 86, make ikpt,npw= 4 86 - newkpt: read input wf with ikpt,npw= 5 86, make ikpt,npw= 5 86 - newkpt: read input wf with ikpt,npw= 6 87, make ikpt,npw= 6 87 - newkpt: read input wf with ikpt,npw= 7 87, make ikpt,npw= 7 87 - newkpt: read input wf with ikpt,npw= 8 87, make ikpt,npw= 8 87 - newkpt: read input wf with ikpt,npw= 9 88, make ikpt,npw= 9 88 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 88, make ikpt,npw= 11 88 - newkpt: read input wf with ikpt,npw= 12 91, make ikpt,npw= 12 91 - newkpt: read input wf with ikpt,npw= 13 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 14 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 15 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 16 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 17 90, make ikpt,npw= 17 90 - newkpt: read input wf with ikpt,npw= 18 93, make ikpt,npw= 18 93 - newkpt: read input wf with ikpt,npw= 19 89, make ikpt,npw= 19 89 - newkpt: read input wf with ikpt,npw= 20 89, make ikpt,npw= 20 89 - newkpt: read input wf with ikpt,npw= 21 90, make ikpt,npw= 21 90 - newkpt: read input wf with ikpt,npw= 22 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 23 92, make ikpt,npw= 23 92 - newkpt: read input wf with ikpt,npw= 24 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 25 92, make ikpt,npw= 25 92 - newkpt: read input wf with ikpt,npw= 26 89, make ikpt,npw= 26 89 - newkpt: read input wf with ikpt,npw= 27 89, make ikpt,npw= 27 89 - newkpt: read input wf with ikpt,npw= 28 89, make ikpt,npw= 28 89 setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983307439404 -2.098E+00 1.789E-03 1.166E-03 0.000E+00 0.000E+00 ETOT 2 -2.0983313974234 -6.535E-07 2.539E-09 6.948E-05 0.000E+00 0.000E+00 ETOT 3 -2.0983314411101 -4.369E-08 2.273E-09 4.027E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.369E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02639823E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02639823E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02639823E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09833144111005E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0984239376504 -2.098E+00 2.138E-07 8.707E-05 0.000E+00 0.000E+00 ETOT 2 -2.0984239761351 -3.848E-08 3.009E-11 5.393E-06 0.000E+00 0.000E+00 ETOT 3 -2.0984239788048 -2.670E-09 7.792E-11 1.436E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.670E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.02187579E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.02187579E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.02187579E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5765981203E+00 7.5765981203E+00 7.5765981203E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0873334896E+02 Bohr^3 lengths= 5.3574639092E+00 5.3574639092E+00 5.3574639092E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09842397880481E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0985536176694 -2.099E+00 1.105E-04 6.831E-04 0.000E+00 0.000E+00 ETOT 2 -2.0985539075875 -2.899E-07 7.943E-11 4.181E-05 0.000E+00 0.000E+00 ETOT 3 -2.0985539273962 -1.981E-08 5.618E-10 1.106E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.981E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13241156E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.13241156E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.13241156E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5113291846E+00 7.5113291846E+00 7.5113291846E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0594742231E+02 Bohr^3 lengths= 5.3113118022E+00 5.3113118022E+00 5.3113118022E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09855392739622E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0985563013838 -2.099E+00 1.054E-08 1.637E-05 0.000E+00 0.000E+00 ETOT 2 -2.0985563083873 -7.003E-09 6.956E-13 1.002E-06 0.000E+00 0.000E+00 ETOT 3 -2.0985563088624 -4.751E-10 1.353E-11 2.368E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.751E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.79824790E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.79824790E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.79824790E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5016619326E+00 7.5016619326E+00 7.5016619326E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0553887832E+02 Bohr^3 lengths= 5.3044760227E+00 5.3044760227E+00 5.3044760227E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09855630886243E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 3.7982E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.6266E-12; max= 1.3526E-11 -0.0833 -0.1667 0.0000 1 2.95415E-12 kpt; spin; max resid(k); each band: 7.74E-13 2.95E-12 6.87E-14 -0.0833 -0.3333 0.0000 1 2.45257E-12 kpt; spin; max resid(k); each band: 1.79E-12 2.45E-12 1.22E-13 -0.1667 -0.2500 0.0000 1 2.64529E-12 kpt; spin; max resid(k); each band: 7.72E-13 2.65E-12 1.43E-12 -0.0833 -0.2500 0.0833 1 6.21226E-12 kpt; spin; max resid(k); each band: 3.24E-12 4.44E-12 6.21E-12 -0.0833 0.5000 0.0000 1 8.17412E-12 kpt; spin; max resid(k); each band: 4.33E-12 3.97E-12 8.17E-12 -0.1667 -0.4167 0.0000 1 9.38660E-12 kpt; spin; max resid(k); each band: 5.05E-12 3.96E-12 9.39E-12 -0.0833 -0.4167 0.0833 1 1.09448E-11 kpt; spin; max resid(k); each band: 3.38E-12 5.56E-12 1.09E-11 -0.2500 -0.3333 0.0000 1 7.45813E-12 kpt; spin; max resid(k); each band: 4.01E-12 2.27E-12 7.46E-12 -0.1667 -0.3333 0.0833 1 1.35258E-11 kpt; spin; max resid(k); each band: 2.63E-12 3.97E-12 1.35E-11 -0.0833 -0.3333 0.1667 1 7.28607E-12 kpt; spin; max resid(k); each band: 4.10E-12 5.39E-12 7.29E-12 -0.0833 0.3333 0.0000 1 5.56337E-12 kpt; spin; max resid(k); each band: 3.54E-12 5.55E-12 5.56E-12 -0.1667 0.4167 0.0000 1 7.15496E-12 kpt; spin; max resid(k); each band: 3.64E-12 7.02E-12 7.15E-12 -0.2500 0.5000 0.0000 1 7.06801E-12 kpt; spin; max resid(k); each band: 6.01E-12 4.42E-12 7.07E-12 -0.1667 0.5000 0.0833 1 1.10497E-11 kpt; spin; max resid(k); each band: 4.82E-12 4.07E-12 1.10E-11 -0.3333 -0.4167 0.0000 1 5.06762E-12 kpt; spin; max resid(k); each band: 4.99E-12 5.07E-12 3.99E-12 -0.2500 -0.4167 0.0833 1 9.12896E-12 kpt; spin; max resid(k); each band: 4.38E-12 1.91E-12 9.13E-12 -0.1667 -0.4167 0.1667 1 1.02177E-11 kpt; spin; max resid(k); each band: 2.66E-12 4.02E-12 1.02E-11 -0.0833 -0.4167 0.2500 1 7.01127E-12 kpt; spin; max resid(k); each band: 3.34E-12 6.00E-12 7.01E-12 -0.0833 0.1667 0.0000 1 4.79597E-12 kpt; spin; max resid(k); each band: 2.69E-12 4.01E-12 4.80E-12 -0.1667 0.2500 0.0000 1 6.83846E-12 kpt; spin; max resid(k); each band: 4.09E-12 5.38E-12 6.84E-12 -0.2500 0.3333 0.0000 1 7.32377E-12 kpt; spin; max resid(k); each band: 4.29E-12 5.68E-12 7.32E-12 -0.3333 0.4167 0.0000 1 6.55594E-12 kpt; spin; max resid(k); each band: 4.57E-12 3.78E-12 6.56E-12 -0.4167 0.5000 0.0000 1 5.72234E-12 kpt; spin; max resid(k); each band: 4.46E-12 5.72E-12 3.22E-12 -0.3333 0.5000 0.0833 1 5.58370E-12 kpt; spin; max resid(k); each band: 4.49E-12 5.58E-12 4.91E-12 -0.2500 0.5000 0.1667 1 6.16490E-12 kpt; spin; max resid(k); each band: 3.31E-12 1.67E-12 6.16E-12 -0.0833 0.0000 0.0000 1 1.76016E-12 kpt; spin; max resid(k); each band: 6.13E-13 1.05E-12 1.76E-12 -0.2500 0.0000 0.0000 1 2.62774E-12 kpt; spin; max resid(k); each band: 1.63E-12 2.63E-12 1.52E-12 -0.4167 0.0000 0.0000 1 1.05410E-11 kpt; spin; max resid(k); each band: 2.16E-12 2.29E-12 1.05E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.501661932641 7.501661932641 7.501661932641 bohr = 3.969708537879 3.969708537879 3.969708537879 angstroms Fermi (or HOMO) energy (hartree) = 0.29137 Average Vxc (hartree)= -0.34984 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.10481 0.58777 0.66994 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.02922 0.35133 0.63864 occupation numbers for kpt# 2 2.00000 0.00008 0.00000 kpt# 3, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.06687 0.51921 0.60560 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.04800 0.43495 0.55069 occupation numbers for kpt# 4 2.00000 0.00027 0.00000 kpt# 5, nband= 3, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) 0.10009 0.15603 0.63136 occupation numbers for kpt# 5 2.00000 2.00230 0.00000 kpt# 6, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) 0.02675 0.29825 0.56675 occupation numbers for kpt# 6 2.00000 0.61952 0.00000 kpt# 7, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) 0.06369 0.22743 0.54809 occupation numbers for kpt# 7 2.00000 2.14041 0.00000 kpt# 8, nband= 3, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.01052 0.46673 0.53290 occupation numbers for kpt# 8 2.00000 0.00001 0.00000 kpt# 9, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) 0.00815 0.38225 0.49911 occupation numbers for kpt# 9 2.00000 0.00522 0.00000 kpt# 10, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) 0.04527 0.31223 0.43367 occupation numbers for kpt# 10 2.00000 0.27044 0.00030 kpt# 11, nband= 3, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) 0.00817 0.28097 0.59771 occupation numbers for kpt# 11 2.00000 1.20464 0.00000 kpt# 12, nband= 3, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) 0.11824 0.17388 0.49891 occupation numbers for kpt# 12 2.00003 2.01080 0.00000 kpt# 13, nband= 3, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.10006 0.26244 0.42977 occupation numbers for kpt# 13 2.00000 1.78291 0.00043 kpt# 14, nband= 3, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) 0.13609 0.19184 0.46322 occupation numbers for kpt# 14 2.00029 2.03741 0.00001 kpt# 15, nband= 3, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) 0.06344 0.39281 0.43329 occupation numbers for kpt# 15 2.00000 0.00419 0.00031 kpt# 16, nband= 3, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) 0.08181 0.34653 0.41091 occupation numbers for kpt# 16 2.00000 0.00191 0.00174 kpt# 17, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) 0.11830 0.27678 0.39644 occupation numbers for kpt# 17 2.00003 1.35018 0.00368 kpt# 18, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) 0.17211 0.22406 0.34601 occupation numbers for kpt# 18 2.00939 2.13520 0.00231 kpt# 19, nband= 3, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.08581 0.50429 0.61510 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 kpt# 20, nband= 3, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.01047 0.36510 0.48536 occupation numbers for kpt# 20 2.00000 0.00296 0.00000 kpt# 21, nband= 3, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) 0.10035 0.25924 0.38167 occupation numbers for kpt# 21 2.00000 1.85824 0.00524 kpt# 22, nband= 3, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) 0.18709 0.24388 0.31130 occupation numbers for kpt# 22 2.02781 2.09006 0.28863 kpt# 23, nband= 3, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) 0.15176 0.27271 0.41528 occupation numbers for kpt# 23 2.00152 1.48566 0.00131 kpt# 24, nband= 3, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) 0.16956 0.28912 0.33179 occupation numbers for kpt# 24 2.00763 0.91828 0.04108 kpt# 25, nband= 3, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) 0.20489 0.25855 0.32563 occupation numbers for kpt# 25 2.07433 1.87308 0.08475 kpt# 26, nband= 3, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.12391 0.66948 0.74714 occupation numbers for kpt# 26 2.00000 0.00000 0.00000 kpt# 27, nband= 3, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.06688 0.42111 0.70339 occupation numbers for kpt# 27 2.00000 0.00086 0.00000 kpt# 28, nband= 3, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) 0.04525 0.20983 0.70455 occupation numbers for kpt# 28 2.00000 2.09134 0.00000 ,Min el dens= 2.6495E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7235E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4001E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4001E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.75316991023541E-01 Hartree energy = 4.11045302698814E-03 XC energy = -8.14160894501362E-01 Ewald energy = -2.75030780096069E+00 PspCore energy = 3.87456473247291E-02 Loc. psp. energy= 9.70790187682269E-02 NL psp energy= 4.51397811510802E-01 >>>>> Internal E= -2.09781877380776E+00 -kT*entropy = -7.37535054664052E-04 >>>>>>>>> Etotal= -2.09855630886243E+00 Other information on the energy : Total energy(eV)= -5.71046226153563E+01 ; Band energy (Ha)= 3.7118625473E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.79824790E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.79824790E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.79824790E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1175E-02 GPa] - sigma(1 1)= 1.11748297E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.11748297E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.11748297E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t42o_DS3_WFK - newkpt: read input wf with ikpt,npw= 1 85, make ikpt,npw= 1 85 - newkpt: read input wf with ikpt,npw= 2 85, make ikpt,npw= 2 85 - newkpt: read input wf with ikpt,npw= 3 88, make ikpt,npw= 3 88 - newkpt: read input wf with ikpt,npw= 4 87, make ikpt,npw= 4 87 - newkpt: read input wf with ikpt,npw= 5 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 6 85, make ikpt,npw= 6 85 - newkpt: read input wf with ikpt,npw= 7 87, make ikpt,npw= 7 87 - newkpt: read input wf with ikpt,npw= 8 85, make ikpt,npw= 8 85 - newkpt: read input wf with ikpt,npw= 9 87, make ikpt,npw= 9 87 - newkpt: read input wf with ikpt,npw= 10 87, make ikpt,npw= 10 87 - newkpt: read input wf with ikpt,npw= 11 86, make ikpt,npw= 11 86 - newkpt: read input wf with ikpt,npw= 12 89, make ikpt,npw= 12 89 - newkpt: read input wf with ikpt,npw= 13 87, make ikpt,npw= 13 87 - newkpt: read input wf with ikpt,npw= 14 85, make ikpt,npw= 14 85 - newkpt: read input wf with ikpt,npw= 15 87, make ikpt,npw= 15 87 - newkpt: read input wf with ikpt,npw= 16 89, make ikpt,npw= 16 89 - newkpt: read input wf with ikpt,npw= 17 85, make ikpt,npw= 17 85 - newkpt: read input wf with ikpt,npw= 18 88, make ikpt,npw= 18 88 - newkpt: read input wf with ikpt,npw= 19 88, make ikpt,npw= 19 88 - newkpt: read input wf with ikpt,npw= 20 91, make ikpt,npw= 20 91 - newkpt: read input wf with ikpt,npw= 21 88, make ikpt,npw= 21 88 - newkpt: read input wf with ikpt,npw= 22 91, make ikpt,npw= 22 91 - newkpt: read input wf with ikpt,npw= 23 89, make ikpt,npw= 23 89 - newkpt: read input wf with ikpt,npw= 24 89, make ikpt,npw= 24 89 - newkpt: read input wf with ikpt,npw= 25 89, make ikpt,npw= 25 89 - newkpt: read input wf with ikpt,npw= 26 90, make ikpt,npw= 26 90 - newkpt: read input wf with ikpt,npw= 27 88, make ikpt,npw= 27 88 - newkpt: read input wf with ikpt,npw= 28 90, make ikpt,npw= 28 90 - newkpt: read input wf with ikpt,npw= 29 87, make ikpt,npw= 29 87 - newkpt: read input wf with ikpt,npw= 30 88, make ikpt,npw= 30 88 - newkpt: read input wf with ikpt,npw= 31 88, make ikpt,npw= 31 88 - newkpt: read input wf with ikpt,npw= 32 89, make ikpt,npw= 32 89 - newkpt: read input wf with ikpt,npw= 33 92, make ikpt,npw= 33 92 - newkpt: read input wf with ikpt,npw= 34 89, make ikpt,npw= 34 89 - newkpt: read input wf with ikpt,npw= 35 87, make ikpt,npw= 35 87 - newkpt: read input wf with ikpt,npw= 36 90, make ikpt,npw= 36 90 - newkpt: read input wf with ikpt,npw= 37 91, make ikpt,npw= 37 91 - newkpt: read input wf with ikpt,npw= 38 92, make ikpt,npw= 38 92 - newkpt: read input wf with ikpt,npw= 39 92, make ikpt,npw= 39 92 - newkpt: read input wf with ikpt,npw= 40 92, make ikpt,npw= 40 92 - newkpt: read input wf with ikpt,npw= 41 89, make ikpt,npw= 41 89 - newkpt: read input wf with ikpt,npw= 42 90, make ikpt,npw= 42 90 - newkpt: read input wf with ikpt,npw= 43 92, make ikpt,npw= 43 92 - newkpt: read input wf with ikpt,npw= 44 92, make ikpt,npw= 44 92 - newkpt: read input wf with ikpt,npw= 45 94, make ikpt,npw= 45 94 - newkpt: read input wf with ikpt,npw= 46 93, make ikpt,npw= 46 93 - newkpt: read input wf with ikpt,npw= 47 89, make ikpt,npw= 47 89 - newkpt: read input wf with ikpt,npw= 48 89, make ikpt,npw= 48 89 - newkpt: read input wf with ikpt,npw= 49 89, make ikpt,npw= 49 89 - newkpt: read input wf with ikpt,npw= 50 89, make ikpt,npw= 50 89 - newkpt : prtvol=0 or 1, do not print more k-points. setup2: Arith. and geom. avg. npw (full set) are 89.363 89.331 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0985269619080 -2.099E+00 7.328E-03 1.033E-03 0.000E+00 0.000E+00 ETOT 2 -2.0985275088569 -5.469E-07 9.041E-06 6.456E-05 0.000E+00 0.000E+00 ETOT 3 -2.0985275470024 -3.815E-08 7.142E-08 1.931E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.815E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03641873E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03641873E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03641873E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09852754700242E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0986220150547 -2.099E+00 3.981E-07 8.935E-05 0.000E+00 0.000E+00 ETOT 2 -2.0986220543887 -3.933E-08 4.235E-10 5.540E-06 0.000E+00 0.000E+00 ETOT 3 -2.0986220571296 -2.741E-09 1.045E-10 1.480E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.741E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.13515238E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.13515238E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.13515238E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5763696530E+00 7.5763696530E+00 7.5763696530E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0872351291E+02 Bohr^3 lengths= 5.3573023584E+00 5.3573023584E+00 5.3573023584E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09862205712958E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0987575705443 -2.099E+00 6.884E-01 7.384E-04 0.000E+00 0.000E+00 ETOT 2 -2.0987578839285 -3.134E-07 7.833E-08 4.523E-05 0.000E+00 0.000E+00 ETOT 3 -2.0987579053350 -2.141E-08 7.571E-10 1.182E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.141E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.08877960E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08877960E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.08877960E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5086620264E+00 7.5086620264E+00 7.5086620264E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0583460145E+02 Bohr^3 lengths= 5.3094258365E+00 5.3094258365E+00 5.3094258365E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09875790533500E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0987601133299 -2.099E+00 3.840E-08 1.568E-05 0.000E+00 0.000E+00 ETOT 2 -2.0987601200236 -6.694E-09 3.200E-11 9.607E-07 0.000E+00 0.000E+00 ETOT 3 -2.0987601204789 -4.553E-10 1.623E-11 2.220E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.553E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.80156438E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.80156438E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.80156438E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.4992356702E+00 7.4992356702E+00 7.4992356702E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0543650812E+02 Bohr^3 lengths= 5.3027603961E+00 5.3027603961E+00 5.3027603961E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09876012047893E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 2.8016E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.5655E-12; max= 1.6235E-11 -0.0625 -0.1250 0.0000 1 3.58934E-12 kpt; spin; max resid(k); each band: 5.76E-13 3.59E-12 1.90E-13 -0.0625 -0.2500 0.0000 1 1.48552E-12 kpt; spin; max resid(k); each band: 1.46E-12 1.49E-12 1.49E-13 -0.1250 -0.1875 0.0000 1 5.54434E-12 kpt; spin; max resid(k); each band: 5.85E-13 5.54E-12 1.83E-12 -0.0625 -0.1875 0.0625 1 4.43418E-12 kpt; spin; max resid(k); each band: 2.48E-12 3.38E-12 4.43E-12 -0.0625 -0.3750 0.0000 1 2.27014E-12 kpt; spin; max resid(k); each band: 1.98E-12 2.27E-12 2.77E-13 -0.1250 -0.3125 0.0000 1 1.75639E-12 kpt; spin; max resid(k); each band: 1.52E-12 1.55E-12 1.76E-12 -0.0625 -0.3125 0.0625 1 5.78992E-12 kpt; spin; max resid(k); each band: 3.27E-12 5.20E-12 5.79E-12 -0.1875 -0.2500 0.0000 1 4.06121E-12 kpt; spin; max resid(k); each band: 5.72E-13 4.06E-12 1.26E-12 -0.1250 -0.2500 0.0625 1 5.99548E-12 kpt; spin; max resid(k); each band: 2.63E-12 3.46E-12 6.00E-12 -0.0625 -0.2500 0.1250 1 6.06319E-12 kpt; spin; max resid(k); each band: 3.73E-12 4.39E-12 6.06E-12 -0.0625 0.5000 0.0000 1 8.94498E-12 kpt; spin; max resid(k); each band: 3.54E-12 3.57E-12 8.94E-12 -0.1250 -0.4375 0.0000 1 1.06342E-11 kpt; spin; max resid(k); each band: 4.59E-12 3.78E-12 1.06E-11 -0.0625 -0.4375 0.0625 1 8.35167E-12 kpt; spin; max resid(k); each band: 3.15E-12 4.75E-12 8.35E-12 -0.1875 -0.3750 0.0000 1 1.06945E-11 kpt; spin; max resid(k); each band: 4.33E-12 2.66E-12 1.07E-11 -0.1250 -0.3750 0.0625 1 1.39628E-11 kpt; spin; max resid(k); each band: 2.86E-12 4.76E-12 1.40E-11 -0.0625 -0.3750 0.1250 1 7.29627E-12 kpt; spin; max resid(k); each band: 3.96E-12 6.05E-12 7.30E-12 -0.2500 -0.3125 0.0000 1 6.74316E-12 kpt; spin; max resid(k); each band: 3.31E-12 3.10E-12 6.74E-12 -0.1875 -0.3125 0.0625 1 1.62347E-11 kpt; spin; max resid(k); each band: 1.96E-12 3.04E-12 1.62E-11 -0.1250 -0.3125 0.1250 1 7.07740E-12 kpt; spin; max resid(k); each band: 3.59E-12 3.71E-12 7.08E-12 -0.0625 -0.3125 0.1875 1 6.57791E-12 kpt; spin; max resid(k); each band: 4.22E-12 4.34E-12 6.58E-12 -0.0625 0.3750 0.0000 1 4.71913E-12 kpt; spin; max resid(k); each band: 3.24E-12 4.62E-12 4.72E-12 -0.1250 0.4375 0.0000 1 6.44597E-12 kpt; spin; max resid(k); each band: 3.28E-12 6.20E-12 6.45E-12 -0.1875 0.5000 0.0000 1 6.74881E-12 kpt; spin; max resid(k); each band: 5.48E-12 4.47E-12 6.75E-12 -0.1250 0.5000 0.0625 1 1.08605E-11 kpt; spin; max resid(k); each band: 4.17E-12 3.93E-12 1.09E-11 -0.2500 -0.4375 0.0000 1 6.36382E-12 kpt; spin; max resid(k); each band: 5.25E-12 2.98E-12 6.36E-12 -0.1875 -0.4375 0.0625 1 9.72792E-12 kpt; spin; max resid(k); each band: 4.45E-12 3.54E-12 9.73E-12 -0.1250 -0.4375 0.1250 1 1.57301E-11 kpt; spin; max resid(k); each band: 2.89E-12 4.94E-12 1.57E-11 -0.0625 -0.4375 0.1875 1 7.41272E-12 kpt; spin; max resid(k); each band: 3.21E-12 6.76E-12 7.41E-12 -0.3125 -0.3750 0.0000 1 4.69348E-12 kpt; spin; max resid(k); each band: 4.14E-12 4.18E-12 4.69E-12 -0.2500 -0.3750 0.0625 1 8.63813E-12 kpt; spin; max resid(k); each band: 3.45E-12 1.70E-12 8.64E-12 -0.1875 -0.3750 0.1250 1 1.52786E-11 kpt; spin; max resid(k); each band: 2.06E-12 2.94E-12 1.53E-11 -0.1250 -0.3750 0.1875 1 6.72433E-12 kpt; spin; max resid(k); each band: 3.73E-12 4.22E-12 6.72E-12 -0.0625 -0.3750 0.2500 1 6.53087E-12 kpt; spin; max resid(k); each band: 3.99E-12 4.56E-12 6.53E-12 -0.0625 0.2500 0.0000 1 4.77963E-12 kpt; spin; max resid(k); each band: 2.85E-12 4.78E-12 4.20E-12 -0.1250 0.3125 0.0000 1 6.35239E-12 kpt; spin; max resid(k); each band: 3.94E-12 5.96E-12 6.35E-12 -0.1875 0.3750 0.0000 1 7.02512E-12 kpt; spin; max resid(k); each band: 4.13E-12 6.50E-12 7.03E-12 -0.2500 0.4375 0.0000 1 7.05001E-12 kpt; spin; max resid(k); each band: 4.91E-12 5.22E-12 7.05E-12 -0.3125 0.5000 0.0000 1 6.37116E-12 kpt; spin; max resid(k); each band: 5.51E-12 2.26E-12 6.37E-12 -0.2500 0.5000 0.0625 1 6.95934E-12 kpt; spin; max resid(k); each band: 5.36E-12 4.21E-12 6.96E-12 -0.1875 0.5000 0.1250 1 1.19134E-11 kpt; spin; max resid(k); each band: 3.68E-12 3.49E-12 1.19E-11 -0.3750 -0.4375 0.0000 1 4.66965E-12 kpt; spin; max resid(k); each band: 4.49E-12 4.67E-12 3.40E-12 -0.3125 -0.4375 0.0625 1 4.76620E-12 kpt; spin; max resid(k); each band: 4.56E-12 4.77E-12 4.54E-12 -0.2500 -0.4375 0.1250 1 8.36522E-12 kpt; spin; max resid(k); each band: 3.29E-12 1.65E-12 8.37E-12 -0.1875 -0.4375 0.1875 1 9.31297E-12 kpt; spin; max resid(k); each band: 1.97E-12 2.76E-12 9.31E-12 -0.1250 -0.4375 0.2500 1 5.86882E-12 kpt; spin; max resid(k); each band: 2.74E-12 4.77E-12 5.87E-12 -0.0625 -0.4375 0.3125 1 5.30954E-12 kpt; spin; max resid(k); each band: 3.42E-12 3.20E-12 5.31E-12 -0.0625 0.1250 0.0000 1 3.38506E-12 kpt; spin; max resid(k); each band: 1.93E-12 2.84E-12 3.39E-12 -0.1250 0.1875 0.0000 1 5.47640E-12 kpt; spin; max resid(k); each band: 3.39E-12 4.55E-12 5.48E-12 -0.1875 0.2500 0.0000 1 6.37287E-12 kpt; spin; max resid(k); each band: 4.18E-12 4.31E-12 6.37E-12 -0.2500 0.3125 0.0000 1 6.66826E-12 kpt; spin; max resid(k); each band: 4.34E-12 4.47E-12 6.67E-12 outwf : prtvol=0 or 1, do not print more k-points. reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.499235670182 7.499235670182 7.499235670182 bohr = 3.968424615079 3.968424615079 3.968424615079 angstroms Fermi (or HOMO) energy (hartree) = 0.29135 Average Vxc (hartree)= -0.34994 Eigenvalues (hartree) for nkpt= 60 k points: kpt# 1, nband= 3, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord) -0.11618 0.63918 0.69660 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.01172, kpt= -0.0625 -0.2500 0.0000 (reduced coord) -0.07339 0.45378 0.66149 occupation numbers for kpt# 2 2.00000 0.00004 0.00000 kpt# 3, nband= 3, wtk= 0.01172, kpt= -0.1250 -0.1875 0.0000 (reduced coord) -0.09473 0.58243 0.64279 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.1875 0.0625 (reduced coord) -0.08405 0.51736 0.60515 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 kpt# 5, nband= 3, wtk= 0.01172, kpt= -0.0625 -0.3750 0.0000 (reduced coord) 0.00064 0.28742 0.65313 occupation numbers for kpt# 5 2.00000 0.97647 0.00000 kpt# 6, nband= 3, wtk= 0.01172, kpt= -0.1250 -0.3125 0.0000 (reduced coord) -0.04153 0.40477 0.61598 occupation numbers for kpt# 6 2.00000 0.00248 0.00000 kpt# 7, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.3125 0.0625 (reduced coord) -0.02040 0.34630 0.58482 occupation numbers for kpt# 7 2.00000 0.00207 0.00000 kpt# 8, nband= 3, wtk= 0.01172, kpt= -0.1875 -0.2500 0.0000 (reduced coord) -0.06274 0.53396 0.59742 occupation numbers for kpt# 8 2.00000 0.00000 0.00000 kpt# 9, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.2500 0.0625 (reduced coord) -0.05212 0.46850 0.55916 occupation numbers for kpt# 9 2.00000 0.00001 0.00000 kpt# 10, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.2500 0.1250 (reduced coord) -0.03095 0.40989 0.50652 occupation numbers for kpt# 10 2.00000 0.00185 0.00000 kpt# 11, nband= 3, wtk= 0.01172, kpt= -0.0625 0.5000 0.0000 (reduced coord) 0.10403 0.14673 0.65817 occupation numbers for kpt# 11 2.00001 2.00092 0.00000 kpt# 12, nband= 3, wtk= 0.01172, kpt= -0.1250 -0.4375 0.0000 (reduced coord) 0.04244 0.24728 0.60608 occupation numbers for kpt# 12 2.00000 2.05648 0.00000 kpt# 13, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.4375 0.0625 (reduced coord) 0.07351 0.19701 0.59387 occupation numbers for kpt# 13 2.00000 2.05033 0.00000 kpt# 14, nband= 3, wtk= 0.01172, kpt= -0.1875 -0.3750 0.0000 (reduced coord) 0.00063 0.36518 0.56889 occupation numbers for kpt# 14 2.00000 0.00299 0.00000 kpt# 15, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.3750 0.0625 (reduced coord) 0.02159 0.30647 0.54669 occupation numbers for kpt# 15 2.00000 0.39451 0.00000 kpt# 16, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.3750 0.1250 (reduced coord) 0.05284 0.25666 0.50197 occupation numbers for kpt# 16 2.00000 1.91160 0.00000 kpt# 17, nband= 3, wtk= 0.01172, kpt= -0.2500 -0.3125 0.0000 (reduced coord) -0.02043 0.49459 0.54975 occupation numbers for kpt# 17 2.00000 0.00000 0.00000 kpt# 18, nband= 3, wtk= 0.02344, kpt= -0.1875 -0.3125 0.0625 (reduced coord) -0.00989 0.42905 0.52034 occupation numbers for kpt# 18 2.00000 0.00045 0.00000 kpt# 19, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.3125 0.1250 (reduced coord) 0.01111 0.37032 0.46782 occupation numbers for kpt# 19 2.00000 0.00429 0.00001 kpt# 20, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.3125 0.1875 (reduced coord) 0.04246 0.32095 0.42046 occupation numbers for kpt# 20 2.00000 0.13370 0.00090 kpt# 21, nband= 3, wtk= 0.01172, kpt= -0.0625 0.3750 0.0000 (reduced coord) 0.03202 0.23736 0.62985 occupation numbers for kpt# 21 2.00000 2.12903 0.00000 kpt# 22, nband= 3, wtk= 0.01172, kpt= -0.1250 0.4375 0.0000 (reduced coord) 0.11422 0.15688 0.55868 occupation numbers for kpt# 22 2.00002 2.00250 0.00000 kpt# 23, nband= 3, wtk= 0.01172, kpt= -0.1875 0.5000 0.0000 (reduced coord) 0.09403 0.21703 0.50170 occupation numbers for kpt# 23 2.00000 2.11615 0.00000 kpt# 24, nband= 3, wtk= 0.02344, kpt= -0.1250 0.5000 0.0625 (reduced coord) 0.12431 0.16709 0.52926 occupation numbers for kpt# 24 2.00007 2.00622 0.00000 kpt# 25, nband= 3, wtk= 0.01172, kpt= -0.2500 -0.4375 0.0000 (reduced coord) 0.05272 0.33512 0.46295 occupation numbers for kpt# 25 2.00000 0.02551 0.00001 kpt# 26, nband= 3, wtk= 0.02344, kpt= -0.1875 -0.4375 0.0625 (reduced coord) 0.07344 0.27635 0.48089 occupation numbers for kpt# 26 2.00000 1.36417 0.00000 kpt# 27, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.4375 0.1250 (reduced coord) 0.10431 0.22651 0.47122 occupation numbers for kpt# 27 2.00001 2.13937 0.00000 kpt# 28, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.4375 0.1875 (reduced coord) 0.14463 0.18679 0.43429 occupation numbers for kpt# 28 2.00074 2.02731 0.00029 kpt# 29, nband= 3, wtk= 0.01172, kpt= -0.3125 -0.3750 0.0000 (reduced coord) 0.03190 0.44151 0.46646 occupation numbers for kpt# 29 2.00000 0.00014 0.00001 kpt# 30, nband= 3, wtk= 0.02344, kpt= -0.2500 -0.3750 0.0625 (reduced coord) 0.04233 0.39897 0.45150 occupation numbers for kpt# 30 2.00000 0.00330 0.00005 kpt# 31, nband= 3, wtk= 0.02344, kpt= -0.1875 -0.3750 0.1250 (reduced coord) 0.06312 0.34054 0.43576 occupation numbers for kpt# 31 2.00000 0.00977 0.00025 kpt# 32, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.3750 0.1875 (reduced coord) 0.09410 0.29115 0.39031 occupation numbers for kpt# 32 2.00000 0.84778 0.00452 kpt# 33, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.3750 0.2500 (reduced coord) 0.13500 0.25148 0.35127 occupation numbers for kpt# 33 2.00026 2.00157 0.00008 kpt# 34, nband= 3, wtk= 0.01172, kpt= -0.0625 0.2500 0.0000 (reduced coord) -0.05213 0.39563 0.62947 occupation numbers for kpt# 34 2.00000 0.00379 0.00000 kpt# 35, nband= 3, wtk= 0.01172, kpt= -0.1250 0.3125 0.0000 (reduced coord) 0.01114 0.29673 0.54001 occupation numbers for kpt# 35 2.00000 0.66544 0.00000 kpt# 36, nband= 3, wtk= 0.01172, kpt= -0.1875 0.3750 0.0000 (reduced coord) 0.09413 0.21651 0.46385 occupation numbers for kpt# 36 2.00000 2.11448 0.00001 kpt# 37, nband= 3, wtk= 0.01172, kpt= -0.2500 0.4375 0.0000 (reduced coord) 0.15420 0.19729 0.40508 occupation numbers for kpt# 37 2.00194 2.05109 0.00244 kpt# 38, nband= 3, wtk= 0.01172, kpt= -0.3125 0.5000 0.0000 (reduced coord) 0.11404 0.31417 0.36635 occupation numbers for kpt# 38 2.00002 0.23419 0.00333 kpt# 39, nband= 3, wtk= 0.02344, kpt= -0.2500 0.5000 0.0625 (reduced coord) 0.13442 0.25614 0.38506 occupation numbers for kpt# 39 2.00024 1.92187 0.00506 kpt# 40, nband= 3, wtk= 0.02344, kpt= -0.1875 0.5000 0.1250 (reduced coord) 0.16433 0.20686 0.41223 occupation numbers for kpt# 40 2.00491 2.08108 0.00160 kpt# 41, nband= 3, wtk= 0.01172, kpt= -0.3750 -0.4375 0.0000 (reduced coord) 0.09361 0.34410 0.44614 occupation numbers for kpt# 41 2.00000 0.00416 0.00009 kpt# 42, nband= 3, wtk= 0.02344, kpt= -0.3125 -0.4375 0.0625 (reduced coord) 0.10385 0.35232 0.38181 occupation numbers for kpt# 42 2.00000 0.00001 0.00523 kpt# 43, nband= 3, wtk= 0.02344, kpt= -0.2500 -0.4375 0.1250 (reduced coord) 0.12430 0.32014 0.37250 occupation numbers for kpt# 43 2.00007 0.14386 0.00468 kpt# 44, nband= 3, wtk= 0.02344, kpt= -0.1875 -0.4375 0.1875 (reduced coord) 0.15476 0.27116 0.36667 occupation numbers for kpt# 44 2.00204 1.53451 0.00342 kpt# 45, nband= 3, wtk= 0.02344, kpt= -0.1250 -0.4375 0.2500 (reduced coord) 0.19458 0.23195 0.33059 occupation numbers for kpt# 45 2.04397 2.14111 0.04775 kpt# 46, nband= 3, wtk= 0.02344, kpt= -0.0625 -0.4375 0.3125 (reduced coord) 0.20060 0.24503 0.30197 occupation numbers for kpt# 46 2.06069 2.07964 0.51098 kpt# 47, nband= 3, wtk= 0.01172, kpt= -0.0625 0.1250 0.0000 (reduced coord) -0.10544 0.57511 0.65732 occupation numbers for kpt# 47 2.00000 0.00000 0.00000 kpt# 48, nband= 3, wtk= 0.01172, kpt= -0.1250 0.1875 0.0000 (reduced coord) -0.06274 0.45905 0.55307 occupation numbers for kpt# 48 2.00000 0.00002 0.00000 kpt# 49, nband= 3, wtk= 0.01172, kpt= -0.1875 0.2500 0.0000 (reduced coord) 0.00065 0.36056 0.45942 occupation numbers for kpt# 49 2.00000 0.00158 0.00002 kpt# 50, nband= 3, wtk= 0.01172, kpt= -0.2500 0.3125 0.0000 (reduced coord) 0.08390 0.28128 0.38127 occupation numbers for kpt# 50 2.00000 1.19310 0.00525 prteigrs : prtvol=0 or 1, do not print more k-points. ,Min el dens= 2.6531E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7261E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4008E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4008E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.75173417961381E-01 Hartree energy = 4.09195912050535E-03 XC energy = -8.14382117488988E-01 Ewald energy = -2.75119762078518E+00 PspCore energy = 3.87832661694436E-02 Loc. psp. energy= 9.74611677044461E-02 NL psp energy= 4.51717893827613E-01 >>>>> Internal E= -2.09835203349078E+00 -kT*entropy = -4.08086988143003E-04 >>>>>>>>> Etotal= -2.09876012047893E+00 Other information on the energy : Total energy(eV)= -5.71101686116184E+01 ; Band energy (Ha)= 3.7141757504E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.80156438E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.80156438E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.80156438E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -8.2425E-03 GPa] - sigma(1 1)= 8.24248589E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.24248589E-03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.24248589E-03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 7.5585305306E+00 7.5585305306E+00 7.5585305306E+00 Bohr acell2 7.5069931449E+00 7.5069931449E+00 7.5069931449E+00 Bohr acell3 7.5016619326E+00 7.5016619326E+00 7.5016619326E+00 Bohr acell4 7.4992356702E+00 7.4992356702E+00 7.4992356702E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -2.0979807587E+00 etotal2 -2.0982871038E+00 etotal3 -2.0985563089E+00 etotal4 -2.0987601205E+00 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 getwfk -1 ionmov 3 jdtset 1 2 3 4 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt3 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -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 -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 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -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 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -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 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt4 -6.25000000E-02 -1.25000000E-01 0.00000000E+00 -6.25000000E-02 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.87500000E-01 0.00000000E+00 -6.25000000E-02 -1.87500000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.12500000E-01 0.00000000E+00 -6.25000000E-02 -3.12500000E-01 6.25000000E-02 -1.87500000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -2.50000000E-01 6.25000000E-02 -6.25000000E-02 -2.50000000E-01 1.25000000E-01 -6.25000000E-02 5.00000000E-01 0.00000000E+00 -1.25000000E-01 -4.37500000E-01 0.00000000E+00 -6.25000000E-02 -4.37500000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 6.25000000E-02 -6.25000000E-02 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.12500000E-01 0.00000000E+00 -1.87500000E-01 -3.12500000E-01 6.25000000E-02 -1.25000000E-01 -3.12500000E-01 1.25000000E-01 -6.25000000E-02 -3.12500000E-01 1.87500000E-01 -6.25000000E-02 3.75000000E-01 0.00000000E+00 -1.25000000E-01 4.37500000E-01 0.00000000E+00 -1.87500000E-01 5.00000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 0.00000000E+00 -1.87500000E-01 -4.37500000E-01 6.25000000E-02 -1.25000000E-01 -4.37500000E-01 1.25000000E-01 -6.25000000E-02 -4.37500000E-01 1.87500000E-01 -3.12500000E-01 -3.75000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 6.25000000E-02 -1.87500000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 -3.75000000E-01 1.87500000E-01 -6.25000000E-02 -3.75000000E-01 2.50000000E-01 -6.25000000E-02 2.50000000E-01 0.00000000E+00 -1.25000000E-01 3.12500000E-01 0.00000000E+00 -1.87500000E-01 3.75000000E-01 0.00000000E+00 -2.50000000E-01 4.37500000E-01 0.00000000E+00 -3.12500000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 6.25000000E-02 -1.87500000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 -4.37500000E-01 0.00000000E+00 -3.12500000E-01 -4.37500000E-01 6.25000000E-02 -2.50000000E-01 -4.37500000E-01 1.25000000E-01 -1.87500000E-01 -4.37500000E-01 1.87500000E-01 -1.25000000E-01 -4.37500000E-01 2.50000000E-01 -6.25000000E-02 -4.37500000E-01 3.12500000E-01 -6.25000000E-02 1.25000000E-01 0.00000000E+00 -1.25000000E-01 1.87500000E-01 0.00000000E+00 -1.87500000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.12500000E-01 0.00000000E+00 outvar1 : prtvol=0, do not print more k-points. kptrlen1 1.52000000E+01 kptrlen2 3.04000000E+01 kptrlen3 4.56000000E+01 kptrlen4 6.08000000E+01 kptopt 1 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 4 -4 4 -4 4 4 -4 -4 4 kptrlatt3 6 -6 6 -6 6 6 -6 -6 6 kptrlatt4 8 -8 8 -8 8 8 -8 -8 8 P mkmem1 2 P mkmem2 10 P mkmem3 28 P mkmem4 60 natom 1 nband1 3 nband2 3 nband3 3 nband4 3 ndtset 4 ngfft 15 15 15 nkpt1 2 nkpt2 10 nkpt3 28 nkpt4 60 nstep 10 nsym 48 ntime 10 ntypat 1 occ1 2.000029 1.333067 0.000138 2.000000 0.000298 0.000000 occ2 2.000000 0.000000 0.000000 2.000001 2.013007 0.000000 2.000000 0.001757 0.000000 2.000000 0.741375 0.000014 2.000000 0.004856 0.000000 2.000241 2.108514 0.005003 2.000207 0.461976 0.004770 2.010351 1.959845 0.003267 2.000000 0.000000 0.000000 2.000000 1.909879 0.000000 occ3 2.000000 0.000000 0.000000 2.000000 0.000076 0.000000 2.000000 0.000000 0.000000 2.000000 0.000270 0.000000 2.000003 2.002302 0.000000 2.000000 0.619517 0.000000 2.000000 2.140411 0.000000 2.000000 0.000009 0.000000 2.000000 0.005221 0.000000 2.000000 0.270444 0.000303 2.000000 1.204639 0.000000 2.000034 2.010798 0.000000 2.000003 1.782906 0.000427 2.000290 2.037414 0.000013 2.000000 0.004193 0.000314 2.000000 0.001912 0.001740 2.000034 1.350179 0.003675 2.009386 2.135200 0.002312 2.000000 0.000000 0.000000 2.000000 0.002965 0.000001 2.000003 1.858241 0.005240 2.027805 2.090060 0.288631 2.001523 1.485656 0.001307 2.007633 0.918285 0.041084 2.074330 1.873085 0.084752 2.000000 0.000000 0.000000 2.000000 0.000859 0.000000 2.000000 2.091344 0.000000 occ4 2.000000 0.000000 0.000000 2.000000 0.000040 0.000000 2.000000 0.000000 0.000000 2.000000 0.000000 0.000000 2.000000 0.976469 0.000000 2.000000 0.002483 0.000000 2.000000 0.002065 0.000000 2.000000 0.000000 0.000000 2.000000 0.000007 0.000000 2.000000 0.001851 0.000000 2.000005 2.000918 0.000000 2.000000 2.056479 0.000000 2.000000 2.050331 0.000000 2.000000 0.002994 0.000000 2.000000 0.394508 0.000000 2.000000 1.911605 0.000000 2.000000 0.000000 0.000000 2.000000 0.000453 0.000000 2.000000 0.004290 0.000008 2.000000 0.133699 0.000901 2.000000 2.129032 0.000000 2.000020 2.002500 0.000000 2.000001 2.116151 0.000000 2.000073 2.006224 0.000000 2.000000 0.025506 0.000014 2.000000 1.364166 0.000001 2.000005 2.139365 0.000005 2.000738 2.027310 0.000286 2.000000 0.000144 0.000009 2.000000 0.003300 0.000051 2.000000 0.009769 0.000250 2.000001 0.847777 0.004520 2.000258 2.001574 0.000079 2.000000 0.003790 0.000000 2.000000 0.665437 0.000000 2.000001 2.114478 0.000012 2.001938 2.051094 0.002442 2.000020 0.234190 0.003328 2.000241 1.921866 0.005061 2.004912 2.081081 0.001598 2.000001 0.004157 0.000090 2.000005 0.000012 0.005235 2.000073 0.143858 0.004684 2.002043 1.534513 0.003415 2.043967 2.141109 0.047750 2.060693 2.079642 0.510985 2.000000 0.000000 0.000000 2.000000 0.000022 0.000000 2.000000 0.001583 0.000021 2.000000 1.193104 0.005248 prtocc : prtvol=0, do not print more k-points. occopt 4 optcell 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten1 -3.9520089107E-07 -3.9520089107E-07 -3.9520089107E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -3.2199251058E-08 -3.2199251058E-08 -3.2199251058E-08 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 3.7982479037E-07 3.7982479037E-07 3.7982479037E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 2.8015643765E-07 2.8015643766E-07 2.8015643765E-07 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 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear 5.00000000E-02 Hartree typat 1 wtk1 0.75000 0.25000 wtk2 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk3 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk4 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.02344 0.01172 0.02344 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 0.01172 0.02344 0.02344 0.01172 0.02344 0.02344 0.02344 0.02344 0.02344 0.01172 0.01172 0.01172 0.01172 outvar1 : prtvol=0, do not print more k-points. znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 32.0 0.53 0.009 - Total wall clock time (s,m,h): 32.1 0.54 0.009 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 18.290 57.1 18.295 57.0 26439 - nonlop(apply) 2.460 7.7 2.370 7.4 26439 - fourwf(den) 1.260 3.9 1.272 4.0 3168 - projbd 1.210 3.8 1.209 3.8 40914 - invars2 0.960 3.0 0.955 3.0 4 - vtowfk(ssdiag) 0.850 2.7 0.901 2.8 -1 - getghc-other 0.800 2.5 0.954 3.0 -1 - pspini 0.550 1.7 0.561 1.7 4 - status 0.460 1.4 0.406 1.3 24761 - timing timab 0.390 1.2 0.407 1.3 9 - vtorho(4)-mkrho- 0.390 1.2 0.379 1.2 94 - abinit(2) 0.380 1.2 0.396 1.2 1 - vtorho-kpt loop 0.370 1.2 0.443 1.4 47 - vtowfk(contrib) 0.360 1.1 0.292 0.9 1198 - nonlop(forces) 0.320 1.0 0.341 1.1 3594 - forces 0.210 0.7 0.154 0.5 47 - vtowfk (1) 0.150 0.5 0.174 0.5 1198 - 49 others 0.700 2.2 0.729 2.3 - subtotal 30.110 94.0 30.238 94.2 ================================================================================ Calculation completed. .Delivered 7 WARNINGs and 19 COMMENTs to log file. +Overall time at end (sec) : cpu= 32.0 wall= 32.1