.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/t33.in - output file -> t33.out - root for input files -> t33i - root for output files -> t33o DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 2 mpssoang= 3 mpw = 289 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 2.333 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.046 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 10 mpssoang= 3 mpw = 293 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 2.547 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.226 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 28 mpssoang= 3 mpw = 295 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 3.029 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.632 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 60 mpssoang= 3 mpw = 297 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 60 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 3.893 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.362 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree getwfk -1 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 2.03600000E+01 kptrlen2 4.07200000E+01 kptrlen3 6.10800000E+01 kptrlen4 8.14400000E+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 2 nband1 5 nband2 5 nband3 5 nband4 5 ndtset 4 ngfft 20 20 20 nkpt1 2 nkpt2 10 nkpt3 28 nkpt4 60 nstep 10 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 0.000000 occ4 2.000000 2.000000 2.000000 2.000000 0.000000 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 227 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 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-06 Hartree typat 1 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. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3467560015E+00 1.3467560015E+00 1.3467560015E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ 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 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+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= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216 --- 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/14si.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/14si.pspnc Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm: epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 5 bands with npw= 283 for ikpt= 1 P newkpt: treating 5 bands with npw= 289 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 284.500 284.488 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8611673348299 -8.861E+00 1.404E-03 6.305E+00 0.000E+00 0.000E+00 ETOT 2 -8.8661434670635 -4.976E-03 8.033E-07 1.677E-01 0.000E+00 0.000E+00 ETOT 3 -8.8662089742446 -6.551E-05 9.733E-07 4.402E-02 0.000E+00 0.000E+00 ETOT 4 -8.8662223695233 -1.340E-05 2.122E-08 4.605E-03 0.000E+00 0.000E+00 ETOT 5 -8.8662237078731 -1.338E-06 1.671E-08 4.634E-04 0.000E+00 0.000E+00 ETOT 6 -8.8662238907569 -1.829E-07 1.067E-09 1.326E-05 0.000E+00 0.000E+00 ETOT 7 -8.8662238959727 -5.216E-09 1.249E-10 3.283E-08 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 5.216E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90568940E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.90568940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.90568940E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.7347E-11; max= 1.2489E-10 -0.2500 0.5000 0.0000 1 7.43646E-11 kpt; spin; max resid(k); each band: 4.64E-11 5.40E-11 3.57E-11 1.78E-12 7.44E-11 -0.2500 0.0000 0.0000 1 1.24894E-10 kpt; spin; max resid(k); each band: 6.50E-11 6.96E-11 9.23E-13 9.23E-13 1.25E-10 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 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 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675600148600 1.34675600148600 1.34675600148600 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387024005944 5.387024005944 5.387024005944 angstroms Fermi (or HOMO) energy (hartree) = 0.19383 Average Vxc (hartree)= -0.35554 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.12169 -0.01539 0.08810 0.13897 0.27407 kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.19429 0.07536 0.19383 0.19383 0.29567 ,Min el dens= 3.3123E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.3123E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.7467E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.7467E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.06072769617017E+00 Hartree energy = 5.42787074694062E-01 XC energy = -3.54910474039825E+00 Ewald energy = -8.46648022654903E+00 PspCore energy = 8.69853998691879E-02 Loc. psp. energy= -2.41963180243586E+00 NL psp energy= 1.87849270267698E+00 >>>>>>>>> Etotal= -8.86622389597274E+00 Other information on the energy : Total energy(eV)= -2.41262227496402E+02 ; Band energy (Ha)= 2.6934216855E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.90568940E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.90568940E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.90568940E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.6067E-01 GPa] - sigma(1 1)= -5.60673105E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.60673105E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.60673105E-01 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 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+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= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t33o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 293, make ikpt,npw= 1 293 - newkpt: read input wf with ikpt,npw= 2 281, make ikpt,npw= 2 281 - newkpt: read input wf with ikpt,npw= 3 289, make ikpt,npw= 3 289 - newkpt: read input wf with ikpt,npw= 4 283, make ikpt,npw= 4 283 - newkpt: read input wf with ikpt,npw= 5 290, make ikpt,npw= 5 290 - newkpt: read input wf with ikpt,npw= 6 280, make ikpt,npw= 6 280 - newkpt: read input wf with ikpt,npw= 7 282, make ikpt,npw= 7 282 - newkpt: read input wf with ikpt,npw= 8 283, make ikpt,npw= 8 283 - newkpt: read input wf with ikpt,npw= 9 289, make ikpt,npw= 9 289 - newkpt: read input wf with ikpt,npw= 10 281, make ikpt,npw= 10 281 setup2: Arith. and geom. avg. npw (full set) are 284.719 284.689 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8724784938825 -8.872E+00 4.760E-05 1.237E-02 0.000E+00 0.000E+00 ETOT 2 -8.8724909244141 -1.243E-05 6.423E-08 7.701E-05 0.000E+00 0.000E+00 ETOT 3 -8.8724909728295 -4.842E-08 1.787E-08 2.169E-06 0.000E+00 0.000E+00 ETOT 4 -8.8724909738155 -9.860E-10 5.133E-10 2.806E-07 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 9.860E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.55039641E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.55039641E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.55039641E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.8149E-11; max= 5.1326E-10 -0.1250 -0.2500 0.0000 1 1.54705E-11 kpt; spin; max resid(k); each band: 1.01E-11 3.39E-12 1.97E-13 6.27E-12 1.55E-11 -0.1250 0.5000 0.0000 1 3.24504E-11 kpt; spin; max resid(k); each band: 3.43E-12 1.48E-11 5.55E-12 1.52E-13 3.25E-11 -0.2500 -0.3750 0.0000 1 1.92538E-11 kpt; spin; max resid(k); each band: 1.21E-11 2.10E-12 4.49E-12 1.20E-13 1.93E-11 -0.1250 -0.3750 0.1250 1 5.13260E-10 kpt; spin; max resid(k); each band: 8.36E-12 5.91E-12 8.91E-12 2.75E-12 5.13E-10 -0.1250 0.2500 0.0000 1 5.35937E-11 kpt; spin; max resid(k); each band: 6.17E-12 1.13E-11 4.58E-12 6.84E-14 5.36E-11 -0.2500 0.3750 0.0000 1 1.17015E-11 kpt; spin; max resid(k); each band: 1.94E-12 1.17E-11 4.63E-12 1.17E-13 1.02E-11 -0.3750 0.5000 0.0000 1 1.55727E-11 kpt; spin; max resid(k); each band: 7.82E-12 3.29E-12 1.47E-12 8.39E-14 1.56E-11 -0.2500 0.5000 0.1250 1 1.83639E-11 kpt; spin; max resid(k); each band: 3.76E-12 5.41E-12 2.26E-12 9.29E-12 1.84E-11 -0.1250 0.0000 0.0000 1 1.08809E-11 kpt; spin; max resid(k); each band: 5.09E-12 4.87E-12 3.86E-13 3.86E-13 1.09E-11 -0.3750 0.0000 0.0000 1 2.08122E-11 kpt; spin; max resid(k); each band: 7.05E-12 1.71E-11 1.19E-13 1.19E-13 2.08E-11 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 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 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675600148600 1.34675600148600 1.34675600148600 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387024005944 5.387024005944 5.387024005944 angstroms Fermi (or HOMO) energy (hartree) = 0.21043 Average Vxc (hartree)= -0.35602 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.19749 0.10127 0.17126 0.17438 0.29814 kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.13379 -0.03168 0.13530 0.16234 0.30027 kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.15791 0.03817 0.11991 0.13772 0.26748 kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.14171 0.00365 0.09545 0.14807 0.32537 kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.17828 0.04859 0.13366 0.19222 0.32054 kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.11485 -0.02640 0.06978 0.15000 0.28591 kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.10138 -0.03225 0.09073 0.11990 0.24974 kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.09441 -0.03628 0.06681 0.10872 0.30639 kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.21773 0.16157 0.21043 0.21043 0.31240 kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.16141 -0.00156 0.18037 0.18037 0.28156 ,Min el dens= 3.6021E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.6021E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.6572E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.6572E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.03959942149369E+00 Hartree energy = 5.33350534426706E-01 XC energy = -3.54529990954237E+00 Ewald energy = -8.46648022654903E+00 PspCore energy = 8.69853998691879E-02 Loc. psp. energy= -2.40810680095112E+00 NL psp energy= 1.88746060743739E+00 >>>>>>>>> Etotal= -8.87249097381554E+00 Other information on the energy : Total energy(eV)= -2.41432763361274E+02 ; Band energy (Ha)= 2.5486463591E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.55039641E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.55039641E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.55039641E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.6330E-01 GPa] - sigma(1 1)= -1.63298279E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.63298279E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.63298279E-01 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 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+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= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t33o_DS2_WFK - newkpt: read input wf with ikpt,npw= 1 293, make ikpt,npw= 1 293 - newkpt: read input wf with ikpt,npw= 2 293, make ikpt,npw= 2 293 - newkpt: read input wf with ikpt,npw= 3 295, make ikpt,npw= 3 295 - newkpt: read input wf with ikpt,npw= 4 290, make ikpt,npw= 4 290 - newkpt: read input wf with ikpt,npw= 5 280, make ikpt,npw= 5 280 - newkpt: read input wf with ikpt,npw= 6 282, make ikpt,npw= 6 282 - newkpt: read input wf with ikpt,npw= 7 281, make ikpt,npw= 7 281 - newkpt: read input wf with ikpt,npw= 8 294, make ikpt,npw= 8 294 - newkpt: read input wf with ikpt,npw= 9 285, make ikpt,npw= 9 285 - newkpt: read input wf with ikpt,npw= 10 284, make ikpt,npw= 10 284 - newkpt: read input wf with ikpt,npw= 11 287, make ikpt,npw= 11 287 - newkpt: read input wf with ikpt,npw= 12 287, make ikpt,npw= 12 287 - newkpt: read input wf with ikpt,npw= 13 283, make ikpt,npw= 13 283 - newkpt: read input wf with ikpt,npw= 14 284, make ikpt,npw= 14 284 - newkpt: read input wf with ikpt,npw= 15 285, make ikpt,npw= 15 285 - newkpt: read input wf with ikpt,npw= 16 287, make ikpt,npw= 16 287 - newkpt: read input wf with ikpt,npw= 17 283, make ikpt,npw= 17 283 - newkpt: read input wf with ikpt,npw= 18 278, make ikpt,npw= 18 278 - newkpt: read input wf with ikpt,npw= 19 288, make ikpt,npw= 19 288 - newkpt: read input wf with ikpt,npw= 20 285, make ikpt,npw= 20 285 - newkpt: read input wf with ikpt,npw= 21 280, make ikpt,npw= 21 280 - newkpt: read input wf with ikpt,npw= 22 282, make ikpt,npw= 22 282 - newkpt: read input wf with ikpt,npw= 23 285, make ikpt,npw= 23 285 - newkpt: read input wf with ikpt,npw= 24 284, make ikpt,npw= 24 284 - newkpt: read input wf with ikpt,npw= 25 279, make ikpt,npw= 25 279 - newkpt: read input wf with ikpt,npw= 26 286, make ikpt,npw= 26 286 - newkpt: read input wf with ikpt,npw= 27 289, make ikpt,npw= 27 289 - newkpt: read input wf with ikpt,npw= 28 281, make ikpt,npw= 28 281 setup2: Arith. and geom. avg. npw (full set) are 284.843 284.810 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8725469117768 -8.873E+00 5.156E-03 6.753E-02 0.000E+00 0.000E+00 ETOT 2 -8.8726013009155 -5.439E-05 1.765E-06 7.617E-04 0.000E+00 0.000E+00 ETOT 3 -8.8726017280175 -4.271E-07 4.187E-08 3.418E-05 0.000E+00 0.000E+00 ETOT 4 -8.8726017429654 -1.495E-08 8.068E-09 1.072E-06 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 1.495E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.65368211E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.65368211E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.65368211E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.3440E-10; max= 8.0681E-09 -0.0833 -0.1667 0.0000 1 1.50087E-10 kpt; spin; max resid(k); each band: 1.28E-10 2.45E-11 2.67E-12 3.99E-11 1.50E-10 -0.0833 -0.3333 0.0000 1 1.68633E-09 kpt; spin; max resid(k); each band: 1.76E-10 1.80E-10 1.94E-12 9.73E-11 1.69E-09 -0.1667 -0.2500 0.0000 1 2.31124E-10 kpt; spin; max resid(k); each band: 2.03E-10 2.48E-11 6.78E-11 1.38E-12 2.31E-10 -0.0833 -0.2500 0.0833 1 3.32029E-10 kpt; spin; max resid(k); each band: 1.83E-10 5.91E-11 1.21E-10 1.47E-11 3.32E-10 -0.0833 0.5000 0.0000 1 5.25491E-10 kpt; spin; max resid(k); each band: 2.80E-11 3.39E-10 8.42E-11 1.45E-12 5.25E-10 -0.1667 -0.4167 0.0000 1 2.51361E-10 kpt; spin; max resid(k); each band: 1.60E-10 1.33E-10 1.03E-10 1.34E-12 2.51E-10 -0.0833 -0.4167 0.0833 1 3.45143E-09 kpt; spin; max resid(k); each band: 9.61E-11 2.51E-10 1.33E-10 8.85E-12 3.45E-09 -0.2500 -0.3333 0.0000 1 2.80250E-10 kpt; spin; max resid(k); each band: 2.32E-10 1.25E-11 6.59E-11 3.71E-12 2.80E-10 -0.1667 -0.3333 0.0833 1 3.43116E-10 kpt; spin; max resid(k); each band: 2.00E-10 5.01E-11 1.49E-10 1.88E-11 3.43E-10 -0.0833 -0.3333 0.1667 1 8.06808E-09 kpt; spin; max resid(k); each band: 6.30E-11 1.53E-10 8.08E-11 6.37E-11 8.07E-09 -0.0833 0.3333 0.0000 1 3.66628E-10 kpt; spin; max resid(k); each band: 1.25E-10 2.58E-10 7.34E-11 1.53E-12 3.67E-10 -0.1667 0.4167 0.0000 1 3.45572E-10 kpt; spin; max resid(k); each band: 2.36E-11 2.46E-10 9.64E-11 1.41E-12 3.46E-10 -0.2500 0.5000 0.0000 1 1.82542E-10 kpt; spin; max resid(k); each band: 1.19E-10 1.36E-10 7.65E-11 4.32E-12 1.83E-10 -0.1667 0.5000 0.0833 1 4.88718E-10 kpt; spin; max resid(k); each band: 5.65E-11 1.89E-10 1.16E-10 7.03E-11 4.89E-10 -0.3333 -0.4167 0.0000 1 3.35861E-10 kpt; spin; max resid(k); each band: 2.20E-10 1.01E-11 4.91E-11 1.84E-12 3.36E-10 -0.2500 -0.4167 0.0833 1 4.22271E-10 kpt; spin; max resid(k); each band: 1.69E-10 4.07E-11 8.70E-11 6.17E-11 4.22E-10 -0.1667 -0.4167 0.1667 1 2.41800E-09 kpt; spin; max resid(k); each band: 1.10E-10 4.79E-11 1.52E-10 1.24E-10 2.42E-09 -0.0833 -0.4167 0.2500 1 2.50553E-10 kpt; spin; max resid(k); each band: 2.32E-11 1.53E-10 5.42E-11 1.09E-10 2.51E-10 -0.0833 0.1667 0.0000 1 4.83870E-10 kpt; spin; max resid(k); each band: 1.26E-10 8.83E-11 5.88E-11 1.41E-12 4.84E-10 -0.1667 0.2500 0.0000 1 3.23893E-10 kpt; spin; max resid(k); each band: 7.65E-11 1.49E-10 7.83E-11 6.68E-13 3.24E-10 -0.2500 0.3333 0.0000 1 1.76273E-10 kpt; spin; max resid(k); each band: 4.60E-11 1.76E-10 8.37E-11 6.25E-12 1.76E-10 -0.3333 0.4167 0.0000 1 1.63196E-10 kpt; spin; max resid(k); each band: 4.00E-11 1.39E-10 3.14E-11 2.72E-12 1.63E-10 -0.4167 0.5000 0.0000 1 4.04728E-10 kpt; spin; max resid(k); each band: 1.38E-10 4.67E-11 2.57E-11 2.43E-12 4.05E-10 -0.3333 0.5000 0.0833 1 3.06426E-10 kpt; spin; max resid(k); each band: 8.92E-11 6.48E-11 2.29E-11 1.18E-10 3.06E-10 -0.2500 0.5000 0.1667 1 4.93652E-10 kpt; spin; max resid(k); each band: 3.95E-11 5.61E-11 5.06E-11 2.24E-10 4.94E-10 -0.0833 0.0000 0.0000 1 1.27199E-10 kpt; spin; max resid(k); each band: 5.57E-11 2.74E-11 3.77E-12 3.77E-12 1.27E-10 -0.2500 0.0000 0.0000 1 2.78736E-10 kpt; spin; max resid(k); each band: 1.62E-10 1.58E-10 2.30E-12 2.30E-12 2.79E-10 -0.4167 0.0000 0.0000 1 3.61417E-10 kpt; spin; max resid(k); each band: 8.74E-11 3.19E-10 9.37E-13 9.37E-13 3.61E-10 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 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 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675600148600 1.34675600148600 1.34675600148600 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387024005944 5.387024005944 5.387024005944 angstroms Fermi (or HOMO) energy (hartree) = 0.21592 Average Vxc (hartree)= -0.35603 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.21294 0.14951 0.19109 0.19857 0.30452 kpt# 2, nband= 5, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.17822 0.03923 0.17141 0.17300 0.30449 kpt# 3, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.19492 0.10543 0.16295 0.16330 0.28190 kpt# 4, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.18636 0.07348 0.13897 0.18426 0.31601 kpt# 5, nband= 5, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) -0.13560 -0.03640 0.15412 0.16942 0.29572 kpt# 6, nband= 5, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) -0.15347 0.00949 0.12941 0.15204 0.29258 kpt# 7, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) -0.14094 -0.01682 0.12452 0.16243 0.31614 kpt# 8, nband= 5, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.16828 0.05742 0.13188 0.14033 0.26236 kpt# 9, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) -0.16043 0.03664 0.11245 0.14863 0.29686 kpt# 10, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) -0.14538 0.01025 0.08790 0.15855 0.32949 kpt# 11, nband= 5, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) -0.16254 0.00723 0.15135 0.18388 0.30176 kpt# 12, nband= 5, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) -0.12675 -0.03215 0.10822 0.16112 0.29941 kpt# 13, nband= 5, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.12280 -0.01649 0.08721 0.13790 0.27355 kpt# 14, nband= 5, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) -0.11766 -0.03033 0.09001 0.13987 0.30606 kpt# 15, nband= 5, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) -0.13359 0.00642 0.11109 0.12446 0.24979 kpt# 16, nband= 5, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) -0.12710 -0.00214 0.09101 0.12147 0.28147 kpt# 17, nband= 5, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) -0.11541 -0.01715 0.07245 0.12111 0.33812 kpt# 18, nband= 5, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) -0.10181 -0.03206 0.06013 0.12934 0.29697 kpt# 19, nband= 5, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.20400 0.11150 0.16853 0.20812 0.32055 kpt# 20, nband= 5, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.16958 0.04018 0.11105 0.18627 0.32258 kpt# 21, nband= 5, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) -0.12469 -0.01353 0.06874 0.15627 0.29272 kpt# 22, nband= 5, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) -0.09178 -0.04113 0.06096 0.13052 0.26277 kpt# 23, nband= 5, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) -0.09186 -0.04433 0.10084 0.11632 0.24504 kpt# 24, nband= 5, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) -0.08819 -0.04393 0.07849 0.10853 0.27328 kpt# 25, nband= 5, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) -0.08386 -0.04422 0.06577 0.09548 0.33034 kpt# 26, nband= 5, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.22205 0.18919 0.21592 0.21592 0.31642 kpt# 27, nband= 5, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.19530 0.07429 0.19259 0.19259 0.29476 kpt# 28, nband= 5, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) -0.14985 -0.02117 0.17801 0.17801 0.27893 ,Min el dens= 3.6162E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.6162E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.6538E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.6538E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.03899614351674E+00 Hartree energy = 5.33046589978553E-01 XC energy = -3.54518157120379E+00 Ewald energy = -8.46648022654903E+00 PspCore energy = 8.69853998691879E-02 Loc. psp. energy= -2.40780283936294E+00 NL psp energy= 1.88783476078594E+00 >>>>>>>>> Etotal= -8.87260174296535E+00 Other information on the energy : Total energy(eV)= -2.41435777543200E+02 ; Band energy (Ha)= 2.5446204799E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.65368211E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.65368211E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.65368211E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.6634E-01 GPa] - sigma(1 1)= -1.66337049E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.66337049E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.66337049E-01 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 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+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= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t33o_DS3_WFK - newkpt: read input wf with ikpt,npw= 1 290, make ikpt,npw= 1 290 - newkpt: read input wf with ikpt,npw= 2 290, make ikpt,npw= 2 290 - newkpt: read input wf with ikpt,npw= 3 293, make ikpt,npw= 3 293 - newkpt: read input wf with ikpt,npw= 4 291, make ikpt,npw= 4 291 - newkpt: read input wf with ikpt,npw= 5 286, make ikpt,npw= 5 286 - newkpt: read input wf with ikpt,npw= 6 292, make ikpt,npw= 6 292 - newkpt: read input wf with ikpt,npw= 7 290, make ikpt,npw= 7 290 - newkpt: read input wf with ikpt,npw= 8 297, make ikpt,npw= 8 297 - newkpt: read input wf with ikpt,npw= 9 291, make ikpt,npw= 9 291 - newkpt: read input wf with ikpt,npw= 10 288, make ikpt,npw= 10 288 - newkpt: read input wf with ikpt,npw= 11 278, make ikpt,npw= 11 278 - newkpt: read input wf with ikpt,npw= 12 282, make ikpt,npw= 12 282 - newkpt: read input wf with ikpt,npw= 13 280, make ikpt,npw= 13 280 - newkpt: read input wf with ikpt,npw= 14 289, make ikpt,npw= 14 289 - newkpt: read input wf with ikpt,npw= 15 283, make ikpt,npw= 15 283 - newkpt: read input wf with ikpt,npw= 16 284, make ikpt,npw= 16 284 - newkpt: read input wf with ikpt,npw= 17 296, make ikpt,npw= 17 296 - newkpt: read input wf with ikpt,npw= 18 289, make ikpt,npw= 18 289 - newkpt: read input wf with ikpt,npw= 19 285, make ikpt,npw= 19 285 - newkpt: read input wf with ikpt,npw= 20 283, make ikpt,npw= 20 283 - newkpt: read input wf with ikpt,npw= 21 281, make ikpt,npw= 21 281 - newkpt: read input wf with ikpt,npw= 22 283, make ikpt,npw= 22 283 - newkpt: read input wf with ikpt,npw= 23 281, make ikpt,npw= 23 281 - newkpt: read input wf with ikpt,npw= 24 281, make ikpt,npw= 24 281 - newkpt: read input wf with ikpt,npw= 25 285, make ikpt,npw= 25 285 - newkpt: read input wf with ikpt,npw= 26 285, make ikpt,npw= 26 285 - newkpt: read input wf with ikpt,npw= 27 284, make ikpt,npw= 27 284 - newkpt: read input wf with ikpt,npw= 28 282, make ikpt,npw= 28 282 - newkpt: read input wf with ikpt,npw= 29 288, make ikpt,npw= 29 288 - newkpt: read input wf with ikpt,npw= 30 287, make ikpt,npw= 30 287 - newkpt: read input wf with ikpt,npw= 31 285, make ikpt,npw= 31 285 - newkpt: read input wf with ikpt,npw= 32 284, make ikpt,npw= 32 284 - newkpt: read input wf with ikpt,npw= 33 281, make ikpt,npw= 33 281 - newkpt: read input wf with ikpt,npw= 34 293, make ikpt,npw= 34 293 - newkpt: read input wf with ikpt,npw= 35 285, make ikpt,npw= 35 285 - newkpt: read input wf with ikpt,npw= 36 284, make ikpt,npw= 36 284 - newkpt: read input wf with ikpt,npw= 37 282, make ikpt,npw= 37 282 - newkpt: read input wf with ikpt,npw= 38 282, make ikpt,npw= 38 282 - newkpt: read input wf with ikpt,npw= 39 286, make ikpt,npw= 39 286 - newkpt: read input wf with ikpt,npw= 40 281, make ikpt,npw= 40 281 - newkpt: read input wf with ikpt,npw= 41 285, make ikpt,npw= 41 285 - newkpt: read input wf with ikpt,npw= 42 287, make ikpt,npw= 42 287 - newkpt: read input wf with ikpt,npw= 43 284, make ikpt,npw= 43 284 - newkpt: read input wf with ikpt,npw= 44 279, make ikpt,npw= 44 279 - newkpt: read input wf with ikpt,npw= 45 280, make ikpt,npw= 45 280 - newkpt: read input wf with ikpt,npw= 46 280, make ikpt,npw= 46 280 - newkpt: read input wf with ikpt,npw= 47 290, make ikpt,npw= 47 290 - newkpt: read input wf with ikpt,npw= 48 290, make ikpt,npw= 48 290 - newkpt: read input wf with ikpt,npw= 49 285, make ikpt,npw= 49 285 - newkpt: read input wf with ikpt,npw= 50 281, make ikpt,npw= 50 281 - newkpt : prtvol=0 or 1, do not print more k-points. setup2: Arith. and geom. avg. npw (full set) are 284.918 284.888 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8726055965707 -8.873E+00 4.788E-04 1.661E-05 0.000E+00 0.000E+00 ETOT 2 -8.8726056404570 -4.389E-08 8.292E-06 1.020E-07 0.000E+00 0.000E+00 ETOT 3 -8.8726056405181 -6.107E-11 1.962E-06 1.849E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 6.107E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68053823E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.68053823E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.68053823E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0852E-08; max= 1.9617E-06 -0.0625 -0.1250 0.0000 1 2.68765E-10 kpt; spin; max resid(k); each band: 2.01E-13 6.85E-14 2.97E-14 1.30E-13 2.69E-10 -0.0625 -0.2500 0.0000 1 7.47799E-12 kpt; spin; max resid(k); each band: 3.91E-13 3.70E-13 1.69E-14 2.63E-13 7.48E-12 -0.1250 -0.1875 0.0000 1 6.11556E-13 kpt; spin; max resid(k); each band: 3.67E-13 6.20E-14 1.66E-14 1.50E-13 6.12E-13 -0.0625 -0.1875 0.0625 1 6.94957E-08 kpt; spin; max resid(k); each band: 3.53E-13 1.13E-13 2.60E-13 7.75E-14 6.95E-08 -0.0625 -0.3750 0.0000 1 3.73057E-11 kpt; spin; max resid(k); each band: 3.44E-13 6.56E-13 1.19E-14 2.19E-13 3.73E-11 -0.1250 -0.3125 0.0000 1 2.90179E-12 kpt; spin; max resid(k); each band: 4.32E-13 2.58E-13 3.42E-13 1.22E-14 2.90E-12 -0.0625 -0.3125 0.0625 1 2.73531E-10 kpt; spin; max resid(k); each band: 3.85E-13 4.92E-13 2.70E-13 7.44E-14 2.74E-10 -0.1875 -0.2500 0.0000 1 5.30131E-13 kpt; spin; max resid(k); each band: 4.82E-13 4.26E-14 1.46E-13 1.13E-14 5.30E-13 -0.1250 -0.2500 0.0625 1 6.90795E-13 kpt; spin; max resid(k); each band: 4.55E-13 1.04E-13 2.99E-13 6.50E-14 6.91E-13 -0.0625 -0.2500 0.1250 1 1.10346E-06 kpt; spin; max resid(k); each band: 3.72E-13 2.08E-13 3.55E-13 5.13E-14 1.10E-06 -0.0625 0.5000 0.0000 1 1.28315E-12 kpt; spin; max resid(k); each band: 5.71E-14 9.06E-13 1.87E-13 6.33E-15 1.28E-12 -0.1250 -0.4375 0.0000 1 1.01958E-11 kpt; spin; max resid(k); each band: 3.06E-13 4.81E-13 2.67E-13 1.02E-14 1.02E-11 -0.0625 -0.4375 0.0625 1 7.71620E-10 kpt; spin; max resid(k); each band: 1.60E-13 7.94E-13 2.84E-13 2.46E-14 7.72E-10 -0.1875 -0.3750 0.0000 1 6.10463E-13 kpt; spin; max resid(k); each band: 4.42E-13 2.37E-13 2.70E-13 9.59E-15 6.10E-13 -0.1250 -0.3750 0.0625 1 8.38504E-13 kpt; spin; max resid(k); each band: 3.78E-13 3.27E-13 3.12E-13 5.21E-14 8.39E-13 -0.0625 -0.3750 0.1250 1 3.67909E-08 kpt; spin; max resid(k); each band: 1.58E-13 6.32E-13 2.39E-13 1.01E-13 3.68E-08 -0.2500 -0.3125 0.0000 1 5.89826E-13 kpt; spin; max resid(k); each band: 5.40E-13 2.08E-14 1.24E-13 8.79E-15 5.90E-13 -0.1875 -0.3125 0.0625 1 8.47637E-13 kpt; spin; max resid(k); each band: 5.04E-13 7.97E-14 3.02E-13 4.21E-14 8.48E-13 -0.1250 -0.3125 0.1250 1 2.12335E-12 kpt; spin; max resid(k); each band: 4.40E-13 1.19E-13 4.35E-13 6.90E-14 2.12E-12 -0.0625 -0.3125 0.1875 1 3.68493E-12 kpt; spin; max resid(k); each band: 1.61E-13 4.07E-13 1.83E-13 1.70E-13 3.68E-12 -0.0625 0.3750 0.0000 1 1.21826E-12 kpt; spin; max resid(k); each band: 2.49E-13 7.72E-13 1.68E-13 2.73E-15 1.22E-12 -0.1250 0.4375 0.0000 1 2.41153E-12 kpt; spin; max resid(k); each band: 5.09E-14 7.50E-13 2.28E-13 7.78E-15 2.41E-12 -0.1875 0.5000 0.0000 1 5.16125E-13 kpt; spin; max resid(k); each band: 2.31E-13 4.43E-13 2.44E-13 8.74E-15 5.16E-13 -0.1250 0.5000 0.0625 1 1.85679E-10 kpt; spin; max resid(k); each band: 1.12E-13 5.70E-13 2.67E-13 9.21E-14 1.86E-10 -0.2500 -0.4375 0.0000 1 5.37082E-13 kpt; spin; max resid(k); each band: 4.11E-13 2.31E-13 1.79E-13 7.64E-15 5.37E-13 -0.1875 -0.4375 0.0625 1 5.70414E-13 kpt; spin; max resid(k); each band: 3.29E-13 3.09E-13 2.46E-13 1.17E-13 5.70E-13 -0.1250 -0.4375 0.1250 1 6.90325E-12 kpt; spin; max resid(k); each band: 2.22E-13 3.79E-13 3.47E-13 2.08E-13 6.90E-12 -0.0625 -0.4375 0.1875 1 5.46566E-13 kpt; spin; max resid(k); each band: 8.23E-14 5.47E-13 2.35E-13 1.66E-13 5.46E-13 -0.3125 -0.3750 0.0000 1 7.65018E-13 kpt; spin; max resid(k); each band: 5.50E-13 1.12E-14 1.03E-13 6.75E-15 7.65E-13 -0.2500 -0.3750 0.0625 1 1.78915E-12 kpt; spin; max resid(k); each band: 4.98E-13 5.04E-14 2.38E-13 5.81E-14 1.79E-12 -0.1875 -0.3750 0.1250 1 1.00846E-11 kpt; spin; max resid(k); each band: 4.15E-13 9.26E-14 3.73E-13 1.32E-13 1.01E-11 -0.1250 -0.3750 0.1875 1 1.96173E-06 kpt; spin; max resid(k); each band: 1.34E-13 3.19E-13 1.54E-13 5.08E-13 1.96E-06 -0.0625 -0.3750 0.2500 1 5.27600E-13 kpt; spin; max resid(k); each band: 9.26E-14 4.19E-13 1.22E-13 1.89E-13 5.28E-13 -0.0625 0.2500 0.0000 1 8.17919E-13 kpt; spin; max resid(k); each band: 3.64E-13 5.09E-13 1.57E-13 7.71E-15 8.18E-13 -0.1250 0.3125 0.0000 1 6.33485E-12 kpt; spin; max resid(k); each band: 2.27E-13 6.29E-13 2.10E-13 4.95E-15 6.33E-12 -0.1875 0.3750 0.0000 1 5.99338E-13 kpt; spin; max resid(k); each band: 9.99E-14 5.99E-13 2.40E-13 7.53E-15 4.67E-13 -0.2500 0.4375 0.0000 1 4.84759E-13 kpt; spin; max resid(k); each band: 1.33E-13 4.85E-13 2.02E-13 7.35E-15 4.12E-13 -0.3125 0.5000 0.0000 1 4.71802E-13 kpt; spin; max resid(k); each band: 3.31E-13 2.11E-13 8.65E-14 6.26E-15 4.72E-13 -0.2500 0.5000 0.0625 1 5.30186E-13 kpt; spin; max resid(k); each band: 2.35E-13 3.19E-13 1.42E-13 1.68E-13 5.30E-13 -0.1875 0.5000 0.1250 1 1.03319E-11 kpt; spin; max resid(k); each band: 1.31E-13 3.45E-13 2.13E-13 3.99E-13 1.03E-11 -0.3750 -0.4375 0.0000 1 1.83111E-11 kpt; spin; max resid(k); each band: 5.18E-13 2.43E-14 8.39E-14 5.51E-15 1.83E-11 -0.3125 -0.4375 0.0625 1 9.07104E-12 kpt; spin; max resid(k); each band: 4.29E-13 6.76E-14 1.35E-13 1.23E-13 9.07E-12 -0.2500 -0.4375 0.1250 1 1.22300E-11 kpt; spin; max resid(k); each band: 3.31E-13 1.09E-13 2.22E-13 2.65E-13 1.22E-11 -0.1875 -0.4375 0.1875 1 6.33073E-08 kpt; spin; max resid(k); each band: 2.07E-13 6.46E-14 2.83E-13 5.19E-13 6.33E-08 -0.1250 -0.4375 0.2500 1 6.80625E-13 kpt; spin; max resid(k); each band: 5.76E-14 3.15E-13 6.55E-14 4.61E-13 6.81E-13 -0.0625 -0.4375 0.3125 1 5.23541E-13 kpt; spin; max resid(k); each band: 8.22E-14 3.52E-13 3.28E-14 1.88E-13 5.24E-13 -0.0625 0.1250 0.0000 1 2.37510E-09 kpt; spin; max resid(k); each band: 2.42E-13 2.27E-13 1.72E-13 2.08E-14 2.38E-09 -0.1250 0.1875 0.0000 1 1.62129E-08 kpt; spin; max resid(k); each band: 2.25E-13 3.29E-13 1.87E-13 5.18E-15 1.62E-08 -0.1875 0.2500 0.0000 1 9.04890E-13 kpt; spin; max resid(k); each band: 1.75E-13 4.09E-13 1.87E-13 5.55E-15 9.05E-13 -0.2500 0.3125 0.0000 1 4.44112E-13 kpt; spin; max resid(k); each band: 1.36E-13 4.44E-13 1.67E-13 6.69E-15 4.22E-13 outwf : prtvol=0 or 1, do not print more k-points. reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 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 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675600148600 1.34675600148600 1.34675600148600 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387024005944 5.387024005944 5.387024005944 angstroms Fermi (or HOMO) energy (hartree) = 0.21820 Average Vxc (hartree)= -0.35603 Eigenvalues (hartree) for nkpt= 60 k points: kpt# 1, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.1250 0.0000 (reduced coord) -0.21840 0.17363 0.20152 0.20810 0.30804 kpt# 2, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.2500 0.0000 (reduced coord) -0.19830 0.08856 0.18313 0.19118 0.30800 kpt# 3, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.1875 0.0000 (reduced coord) -0.20818 0.14082 0.18003 0.18374 0.29140 kpt# 4, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.1875 0.0625 (reduced coord) -0.20320 0.11486 0.16457 0.19937 0.31354 kpt# 5, nband= 5, wtk= 0.01172, kpt= -0.0625 -0.3750 0.0000 (reduced coord) -0.16580 0.01035 0.17278 0.17354 0.29547 kpt# 6, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.3125 0.0000 (reduced coord) -0.18350 0.06126 0.16301 0.16486 0.30251 kpt# 7, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3125 0.0625 (reduced coord) -0.17430 0.03564 0.14775 0.18117 0.31282 kpt# 8, nband= 5, wtk= 0.01172, kpt= -0.1875 -0.2500 0.0000 (reduced coord) -0.19298 0.10499 0.15853 0.15955 0.27426 kpt# 9, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.2500 0.0625 (reduced coord) -0.18817 0.08441 0.14269 0.17381 0.29784 kpt# 10, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.2500 0.1250 (reduced coord) -0.17867 0.05964 0.12123 0.18494 0.33192 kpt# 11, nband= 5, wtk= 0.01172, kpt= -0.0625 0.5000 0.0000 (reduced coord) -0.13620 -0.03815 0.16261 0.17225 0.28953 kpt# 12, nband= 5, wtk= 0.01172, kpt= -0.1250 -0.4375 0.0000 (reduced coord) -0.14873 -0.00885 0.14264 0.16040 0.30041 kpt# 13, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.0625 (reduced coord) -0.13971 -0.02633 0.14152 0.16823 0.30598 kpt# 14, nband= 5, wtk= 0.01172, kpt= -0.1875 -0.3750 0.0000 (reduced coord) -0.16412 0.03534 0.13095 0.14883 0.28637 kpt# 15, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3750 0.0625 (reduced coord) -0.15577 0.01334 0.12450 0.15784 0.30537 kpt# 16, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3750 0.1250 (reduced coord) -0.14400 -0.00666 0.11054 0.16528 0.32043 kpt# 17, nband= 5, wtk= 0.01172, kpt= -0.2500 -0.3125 0.0000 (reduced coord) -0.17294 0.06674 0.13740 0.14218 0.25979 kpt# 18, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.3125 0.0625 (reduced coord) -0.16842 0.05317 0.12316 0.14848 0.28318 kpt# 19, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3125 0.1250 (reduced coord) -0.15954 0.03358 0.10312 0.15736 0.32062 kpt# 20, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3125 0.1875 (reduced coord) -0.14666 0.01316 0.08424 0.16350 0.32110 kpt# 21, nband= 5, wtk= 0.01172, kpt= -0.0625 0.3750 0.0000 (reduced coord) -0.15383 -0.01099 0.16051 0.18061 0.29250 kpt# 22, nband= 5, wtk= 0.01172, kpt= -0.1250 0.4375 0.0000 (reduced coord) -0.13114 -0.03548 0.13038 0.16678 0.30243 kpt# 23, nband= 5, wtk= 0.01172, kpt= -0.1875 0.5000 0.0000 (reduced coord) -0.12949 -0.02305 0.10765 0.14996 0.28892 kpt# 24, nband= 5, wtk= 0.02344, kpt= -0.1250 0.5000 0.0625 (reduced coord) -0.12603 -0.03347 0.11369 0.15425 0.30858 kpt# 25, nband= 5, wtk= 0.01172, kpt= -0.2500 -0.4375 0.0000 (reduced coord) -0.14054 0.00918 0.10218 0.13623 0.27116 kpt# 26, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.4375 0.0625 (reduced coord) -0.13370 -0.00672 0.09831 0.13911 0.29111 kpt# 27, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.4375 0.1250 (reduced coord) -0.12487 -0.02150 0.09183 0.14156 0.32860 kpt# 28, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.1875 (reduced coord) -0.11633 -0.03073 0.08312 0.14525 0.30078 kpt# 29, nband= 5, wtk= 0.01172, kpt= -0.3125 -0.3750 0.0000 (reduced coord) -0.14828 0.02718 0.12153 0.12882 0.24945 kpt# 30, nband= 5, wtk= 0.02344, kpt= -0.2500 -0.3750 0.0625 (reduced coord) -0.14420 0.02010 0.10688 0.12874 0.27160 kpt# 31, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.3750 0.1250 (reduced coord) -0.13632 0.00742 0.08901 0.12993 0.30916 kpt# 32, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.3750 0.1875 (reduced coord) -0.12523 -0.00776 0.07249 0.13512 0.33738 kpt# 33, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.3750 0.2500 (reduced coord) -0.11209 -0.02248 0.06063 0.14085 0.29581 kpt# 34, nband= 5, wtk= 0.01172, kpt= -0.0625 0.2500 0.0000 (reduced coord) -0.18860 0.06088 0.16844 0.19614 0.30391 kpt# 35, nband= 5, wtk= 0.01172, kpt= -0.1250 0.3125 0.0000 (reduced coord) -0.16091 0.01257 0.12925 0.18224 0.31314 kpt# 36, nband= 5, wtk= 0.01172, kpt= -0.1875 0.3750 0.0000 (reduced coord) -0.13006 -0.02201 0.09590 0.16226 0.30020 kpt# 37, nband= 5, wtk= 0.01172, kpt= -0.2500 0.4375 0.0000 (reduced coord) -0.11097 -0.03169 0.07615 0.14255 0.27810 kpt# 38, nband= 5, wtk= 0.01172, kpt= -0.3125 0.5000 0.0000 (reduced coord) -0.11349 -0.01896 0.08137 0.12760 0.25994 kpt# 39, nband= 5, wtk= 0.02344, kpt= -0.2500 0.5000 0.0625 (reduced coord) -0.10951 -0.02597 0.07446 0.12756 0.28013 kpt# 40, nband= 5, wtk= 0.02344, kpt= -0.1875 0.5000 0.1250 (reduced coord) -0.10623 -0.03167 0.07308 0.12290 0.31915 kpt# 41, nband= 5, wtk= 0.01172, kpt= -0.3750 -0.4375 0.0000 (reduced coord) -0.11937 -0.01238 0.11098 0.11967 0.24405 kpt# 42, nband= 5, wtk= 0.02344, kpt= -0.3125 -0.4375 0.0625 (reduced coord) -0.11599 -0.01474 0.09512 0.11606 0.26396 kpt# 43, nband= 5, wtk= 0.02344, kpt= -0.2500 -0.4375 0.1250 (reduced coord) -0.10972 -0.02010 0.07933 0.10903 0.30093 kpt# 44, nband= 5, wtk= 0.02344, kpt= -0.1875 -0.4375 0.1875 (reduced coord) -0.10162 -0.02819 0.06665 0.10787 0.34690 kpt# 45, nband= 5, wtk= 0.02344, kpt= -0.1250 -0.4375 0.2500 (reduced coord) -0.09350 -0.03695 0.05942 0.11380 0.31401 kpt# 46, nband= 5, wtk= 0.02344, kpt= -0.0625 -0.4375 0.3125 (reduced coord) -0.08760 -0.04398 0.06038 0.12208 0.27442 kpt# 47, nband= 5, wtk= 0.01172, kpt= -0.0625 0.1250 0.0000 (reduced coord) -0.21331 0.14521 0.18680 0.21385 0.32021 kpt# 48, nband= 5, wtk= 0.01172, kpt= -0.1250 0.1875 0.0000 (reduced coord) -0.19330 0.08675 0.14247 0.20224 0.32825 kpt# 49, nband= 5, wtk= 0.01172, kpt= -0.1875 0.2500 0.0000 (reduced coord) -0.16470 0.03552 0.10093 0.18273 0.32048 kpt# 50, nband= 5, wtk= 0.01172, kpt= -0.2500 0.3125 0.0000 (reduced coord) -0.13046 -0.00579 0.06946 0.15976 0.29659 prteigrs : prtvol=0 or 1, do not print more k-points. ,Min el dens= 3.6135E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.6135E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.6538E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.6538E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.03896849497457E+00 Hartree energy = 5.33036444708360E-01 XC energy = -3.54517755087163E+00 Ewald energy = -8.46648022654903E+00 PspCore energy = 8.69853998691879E-02 Loc. psp. energy= -2.40779006615799E+00 NL psp energy= 1.88785186350846E+00 >>>>>>>>> Etotal= -8.87260564051808E+00 Other information on the energy : Total energy(eV)= -2.41435883601006E+02 ; Band energy (Ha)= 2.5448196078E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.68053823E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.68053823E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.68053823E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.6713E-01 GPa] - sigma(1 1)= -1.67127183E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.67127183E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.67127183E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree etotal1 -8.8662238960E+00 etotal2 -8.8724909738E+00 etotal3 -8.8726017430E+00 etotal4 -8.8726056405E+00 fcart1 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 fcart3 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 getwfk -1 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 2.03600000E+01 kptrlen2 4.07200000E+01 kptrlen3 6.10800000E+01 kptrlen4 8.14400000E+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 2 nband1 5 nband2 5 nband3 5 nband4 5 ndtset 4 ngfft 20 20 20 nkpt1 2 nkpt2 10 nkpt3 28 nkpt4 60 nstep 10 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 0.000000 occ4 2.000000 2.000000 2.000000 2.000000 0.000000 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 227 strten1 -1.9056894000E-05 -1.9056894000E-05 -1.9056894000E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -5.5503964135E-06 -5.5503964135E-06 -5.5503964135E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -5.6536821149E-06 -5.6536821149E-06 -5.6536821149E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -5.6805382259E-06 -5.6805382259E-06 -5.6805382259E-06 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 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-06 Hartree typat 1 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. xangst 0.0000000000E+00 -3.7379988035E-17 -3.7379988035E-17 1.3467560015E+00 1.3467560015E+00 1.3467560015E+00 xcart 0.0000000000E+00 -7.0637939942E-17 -7.0637939942E-17 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xred -1.3877787808E-17 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - Total cpu time (s,m,h): 40.3 0.67 0.011 - Total wall clock time (s,m,h): 40.5 0.67 0.011 - 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) 25.080 62.2 25.970 64.2 13297 - nonlop(apply) 2.600 6.4 2.468 6.1 13297 - projbd 2.150 5.3 1.783 4.4 21134 - fourwf(den) 1.960 4.9 1.922 4.7 1776 - getghc-other 0.950 2.4 0.947 2.3 -1 - pspini 0.930 2.3 0.943 2.3 4 - invars2 0.900 2.2 0.929 2.3 4 - vtowfk(ssdiag) 0.650 1.6 0.552 1.4 -1 - timing timab 0.460 1.1 0.460 1.1 9 - abinit(2) 0.390 1.0 0.385 1.0 1 - nonlop(forces) 0.350 0.9 0.361 0.9 1384 - forces 0.250 0.6 0.259 0.6 18 - inwffil 0.240 0.6 0.261 0.6 4 - 53 others 1.440 3.6 1.343 3.3 - subtotal 38.350 95.1 38.583 95.3 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 40.3 wall= 40.5