.Version 5.2.3 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 5 Oct 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/tests/tutorial/Input/t34.in - output file -> t34.out - root for input files -> t34i - root for output files -> t34o 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 = 3 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 2 mpssoang= 3 mpw = 331 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 2.354 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.053 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 = 3 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 5 mffmem = 1 P mgfft = 20 mkmem = 10 mpssoang= 3 mpw = 338 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 2.600 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.260 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 dilatmx 1.05000000E+00 ecut 8.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree getwfk -1 ionmov 3 jdtset 1 2 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 kptrlen1 2.03600000E+01 kptrlen2 4.07200000E+01 kptopt 1 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 4 -4 4 -4 4 4 -4 -4 4 P mkmem1 2 P mkmem2 10 natom 2 nband1 5 nband2 5 ndtset 2 ngfft 20 20 20 nkpt1 2 nkpt2 10 nstep 10 nsym 48 ntime 10 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 0.000000 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 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 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. ================================================================================ == 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)= 8.820 => boxcut(ratio)= 2.07825 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/tests/Psps_for_tests/14si.pspnc - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.3/abinit-release--merge--5.2.3/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= 331 for ikpt= 1 P newkpt: treating 5 bands with npw= 326 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 329.750 329.743 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8599360124218 -8.860E+00 1.099E-02 6.323E+00 0.000E+00 0.000E+00 ETOT 2 -8.8658003939151 -5.864E-03 3.192E-07 1.648E-01 0.000E+00 0.000E+00 ETOT 3 -8.8658646823292 -6.429E-05 9.331E-07 4.361E-02 0.000E+00 0.000E+00 ETOT 4 -8.8658780534687 -1.337E-05 3.298E-08 4.532E-03 0.000E+00 0.000E+00 ETOT 5 -8.8658793788761 -1.325E-06 1.641E-08 4.627E-04 0.000E+00 0.000E+00 ETOT 6 -8.8658795594047 -1.805E-07 1.032E-09 1.365E-05 0.000E+00 0.000E+00 ETOT 7 -8.8658795647797 -5.375E-09 1.235E-10 3.157E-08 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 5.375E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.03566629E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.03566629E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.03566629E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 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= 2.6374445800E+02 Bohr^3 lengths= 7.1983470325E+00 7.1983470325E+00 7.1983470325E+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 2.54500000000000E+00 2.54500000000000E+00 2.54500000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -8.86587956477969E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8659281276340 -8.866E+00 1.724E-11 3.494E-03 0.000E+00 0.000E+00 ETOT 2 -8.8659305137378 -2.386E-06 2.401E-12 3.959E-05 0.000E+00 0.000E+00 ETOT 3 -8.8659305251149 -1.138E-08 6.254E-11 2.281E-06 0.000E+00 0.000E+00 ETOT 4 -8.8659305259787 -8.638E-10 1.649E-11 7.994E-08 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 8.638E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.47596764E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.47596764E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.47596764E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0195378925E+01 1.0195378925E+01 1.0195378925E+01 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= 2.6494158084E+02 Bohr^3 lengths= 7.2092215745E+00 7.2092215745E+00 7.2092215745E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.07446526697351E-17 -7.07446526697351E-17 2.54884473121499E+00 2.54884473121499E+00 2.54884473121499E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -8.86593052597875E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8659681280300 -8.866E+00 2.212E-10 1.810E-02 0.000E+00 0.000E+00 ETOT 2 -8.8659805291300 -1.240E-05 1.247E-11 2.132E-04 0.000E+00 0.000E+00 ETOT 3 -8.8659805909048 -6.177E-08 3.534E-10 1.238E-05 0.000E+00 0.000E+00 ETOT 4 -8.8659805955914 -4.687E-09 8.874E-11 4.267E-07 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 4.687E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.60435790E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.60435790E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.60435790E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0230292149E+01 1.0230292149E+01 1.0230292149E+01 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= 2.6767272307E+02 Bohr^3 lengths= 7.2339089520E+00 7.2339089520E+00 7.2339089520E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.09869118268356E-17 -7.09869118268356E-17 2.55757303721215E+00 2.55757303721215E+00 2.55757303721215E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -8.86598059559141E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8659807965854 -8.866E+00 2.494E-12 1.386E-04 0.000E+00 0.000E+00 ETOT 2 -8.8659808913836 -9.480E-08 9.578E-14 1.655E-06 0.000E+00 0.000E+00 ETOT 3 -8.8659808918640 -4.804E-10 2.800E-12 9.598E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.804E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.86826572E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.86826572E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86826572E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0233352554E+01 1.0233352554E+01 1.0233352554E+01 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= 2.6791301883E+02 Bohr^3 lengths= 7.2360729849E+00 7.2360729849E+00 7.2360729849E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.10081476500614E-17 -7.10081476500614E-17 2.55833813837669E+00 2.55833813837669E+00 2.55833813837669E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -8.86598089186404E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.8683E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.3366E-12; max= 2.8003E-12 -0.2500 0.5000 0.0000 1 2.00253E-12 kpt; spin; max resid(k); each band: 1.67E-12 1.60E-12 1.16E-12 1.80E-13 2.00E-12 -0.2500 0.0000 0.0000 1 2.80030E-12 kpt; spin; max resid(k); each band: 2.54E-12 1.34E-12 3.31E-14 3.31E-14 2.80E-12 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= 10.233352553507 10.233352553507 10.233352553507 bohr = 5.415256961398 5.415256961398 5.415256961398 angstroms Fermi (or HOMO) energy (hartree) = 0.18828 Average Vxc (hartree)= -0.35338 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 5, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) -0.12512 -0.01969 0.08408 0.13425 0.26872 kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.19663 0.07054 0.18828 0.18828 0.28777 ,Min el dens= 3.2069E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.2069E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.6339E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.6339E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.03928500584163E+00 Hartree energy = 5.49405125376727E-01 XC energy = -3.53954847197980E+00 Ewald energy = -8.42233942939200E+00 PspCore energy = 8.56319608601185E-02 Loc. psp. energy= -2.45315469315356E+00 NL psp energy= 1.87473961058284E+00 >>>>>>>>> Etotal= -8.86598089186404E+00 Other information on the energy : Total energy(eV)= -2.41255615018165E+02 ; Band energy (Ha)= 2.3550839556E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.86826572E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.86826572E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86826572E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4966E-03 GPa] - sigma(1 1)= 5.49662680E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.49662680E-03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.49662680E-03 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)= 8.820 => boxcut(ratio)= 2.07825 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t34o_DS1_WFK - newkpt: read input wf with ikpt,npw= 1 326, make ikpt,npw= 1 326 - newkpt: read input wf with ikpt,npw= 2 333, make ikpt,npw= 2 333 - newkpt: read input wf with ikpt,npw= 3 329, make ikpt,npw= 3 329 - newkpt: read input wf with ikpt,npw= 4 329, make ikpt,npw= 4 329 - newkpt: read input wf with ikpt,npw= 5 328, make ikpt,npw= 5 328 - newkpt: read input wf with ikpt,npw= 6 338, make ikpt,npw= 6 338 - newkpt: read input wf with ikpt,npw= 7 330, make ikpt,npw= 7 330 - newkpt: read input wf with ikpt,npw= 8 333, make ikpt,npw= 8 333 - newkpt: read input wf with ikpt,npw= 9 329, make ikpt,npw= 9 329 - newkpt: read input wf with ikpt,npw= 10 332, make ikpt,npw= 10 332 setup2: Arith. and geom. avg. npw (full set) are 330.781 330.766 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8720944583429 -8.872E+00 2.414E-04 8.363E-02 0.000E+00 0.000E+00 ETOT 2 -8.8721613269077 -6.687E-05 1.041E-07 9.609E-04 0.000E+00 0.000E+00 ETOT 3 -8.8721618686880 -5.418E-07 5.239E-08 4.107E-05 0.000E+00 0.000E+00 ETOT 4 -8.8721618869361 -1.825E-08 1.125E-09 2.026E-06 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 1.825E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.65037169E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.65037169E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.65037169E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 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= 2.6374445800E+02 Bohr^3 lengths= 7.1983470325E+00 7.1983470325E+00 7.1983470325E+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 2.54500000000000E+00 2.54500000000000E+00 2.54500000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -8.87216188693611E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8721872211150 -8.872E+00 1.006E-07 1.813E-03 0.000E+00 0.000E+00 ETOT 2 -8.8721884776884 -1.257E-06 1.670E-09 5.433E-05 0.000E+00 0.000E+00 ETOT 3 -8.8721884980835 -2.040E-08 9.316E-10 1.256E-05 0.000E+00 0.000E+00 ETOT 4 -8.8721885020765 -3.993E-09 6.168E-11 1.252E-06 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 3.993E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.49860267E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.49860267E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.49860267E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0191148235E+01 1.0191148235E+01 1.0191148235E+01 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= 2.6461189602E+02 Bohr^3 lengths= 7.2062300251E+00 7.2062300251E+00 7.2062300251E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.07152963625730E-17 -7.07152963625730E-17 2.54778705878302E+00 2.54778705878302E+00 2.54778705878302E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -8.87218850207652E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8722048138535 -8.872E+00 1.493E-07 1.131E-02 0.000E+00 0.000E+00 ETOT 2 -8.8722126799265 -7.866E-06 5.517E-09 3.456E-04 0.000E+00 0.000E+00 ETOT 3 -8.8722128108425 -1.309E-07 5.904E-09 7.898E-05 0.000E+00 0.000E+00 ETOT 4 -8.8722128359528 -2.511E-08 3.878E-10 7.957E-06 0.000E+00 0.000E+00 At SCF step 4, etot is converged : for the second time, diff in etot= 2.511E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.64080243E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.64080243E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.64080243E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0219035452E+01 1.0219035452E+01 1.0219035452E+01 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= 2.6679011002E+02 Bohr^3 lengths= 7.2259492654E+00 7.2259492654E+00 7.2259492654E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.09088028025896E-17 -7.09088028025896E-17 2.55475886303225E+00 2.55475886303225E+00 2.55475886303225E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -8.87221283595283E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8722130080136 -8.872E+00 2.057E-06 1.139E-04 0.000E+00 0.000E+00 ETOT 2 -8.8722130881865 -8.017E-08 1.818E-08 3.329E-06 0.000E+00 0.000E+00 ETOT 3 -8.8722130894610 -1.275E-09 6.743E-10 7.754E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.275E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.87840548E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.87840548E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.87840548E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 1.0216364696E+01 1.0216364696E+01 1.0216364696E+01 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= 2.6658098699E+02 Bohr^3 lengths= 7.2240607554E+00 7.2240607554E+00 7.2240607554E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 -7.08902707066707E-17 -7.08902707066707E-17 2.55409117391005E+00 2.55409117391005E+00 2.55409117391005E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -8.87221308946103E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 6.8784E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.2508E-11; max= 6.7427E-10 -0.1250 -0.2500 0.0000 1 1.91150E-11 kpt; spin; max resid(k); each band: 1.32E-11 4.75E-12 3.04E-13 8.74E-12 1.91E-11 -0.1250 0.5000 0.0000 1 3.44496E-11 kpt; spin; max resid(k); each band: 4.29E-12 2.02E-11 7.34E-12 2.12E-13 3.44E-11 -0.2500 -0.3750 0.0000 1 2.03474E-11 kpt; spin; max resid(k); each band: 1.56E-11 2.83E-12 5.91E-12 1.85E-13 2.03E-11 -0.1250 -0.3750 0.1250 1 6.74266E-10 kpt; spin; max resid(k); each band: 1.07E-11 8.11E-12 1.17E-11 3.39E-12 6.74E-10 -0.1250 0.2500 0.0000 1 2.20447E-11 kpt; spin; max resid(k); each band: 7.99E-12 1.53E-11 6.01E-12 1.09E-13 2.20E-11 -0.2500 0.3750 0.0000 1 1.60404E-11 kpt; spin; max resid(k); each band: 2.28E-12 1.60E-11 5.96E-12 1.72E-13 1.32E-11 -0.3750 0.5000 0.0000 1 1.55127E-11 kpt; spin; max resid(k); each band: 1.01E-11 4.36E-12 1.95E-12 1.48E-13 1.55E-11 -0.2500 0.5000 0.1250 1 2.09193E-11 kpt; spin; max resid(k); each band: 4.71E-12 6.98E-12 2.95E-12 1.20E-11 2.09E-11 -0.1250 0.0000 0.0000 1 1.45226E-11 kpt; spin; max resid(k); each band: 6.78E-12 7.62E-12 8.83E-13 8.83E-13 1.45E-11 -0.3750 0.0000 0.0000 1 2.80670E-11 kpt; spin; max resid(k); each band: 9.08E-12 2.30E-11 1.51E-13 1.51E-13 2.81E-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= 10.216364695640 10.216364695640 10.216364695640 bohr = 5.406267374154 5.406267374154 5.406267374154 angstroms Fermi (or HOMO) energy (hartree) = 0.20653 Average Vxc (hartree)= -0.35454 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.19906 0.09756 0.16775 0.17062 0.29410 kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.13611 -0.03404 0.13187 0.15884 0.29575 kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.15983 0.03457 0.11691 0.13456 0.26384 kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.14384 0.00061 0.09258 0.14482 0.32118 kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.18004 0.04538 0.13043 0.18840 0.31544 kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.11733 -0.02918 0.06725 0.14665 0.28212 kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.10386 -0.03536 0.08811 0.11685 0.24640 kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.09705 -0.03928 0.06447 0.10596 0.30260 kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.21910 0.15767 0.20653 0.20653 0.30731 kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.16338 -0.00420 0.17667 0.17667 0.27611 ,Min el dens= 3.5231E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.5231E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.5800E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.5800E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.02477970251848E+00 Hartree energy = 5.37845911571005E-01 XC energy = -3.53878817261671E+00 Ewald energy = -8.43634416682972E+00 PspCore energy = 8.60598402059051E-02 Loc. psp. energy= -2.43138716887032E+00 NL psp energy= 1.88562096456034E+00 >>>>>>>>> Etotal= -8.87221308946103E+00 Other information on the energy : Total energy(eV)= -2.41425201743257E+02 ; Band energy (Ha)= 2.3186817398E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.87840548E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.87840548E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.87840548E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.0237E-03 GPa] - sigma(1 1)= -2.02369650E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.02369650E-03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.02369650E-03 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 1.0233352554E+01 1.0233352554E+01 1.0233352554E+01 Bohr acell2 1.0216364696E+01 1.0216364696E+01 1.0216364696E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 dilatmx 1.05000000E+00 ecut 8.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal1 -8.8659808919E+00 etotal2 -8.8722130895E+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 getwfk -1 ionmov 3 jdtset 1 2 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 kptrlen1 2.03600000E+01 kptrlen2 4.07200000E+01 kptopt 1 kptrlatt1 2 -2 2 -2 2 2 -2 -2 2 kptrlatt2 4 -4 4 -4 4 4 -4 -4 4 P mkmem1 2 P mkmem2 10 natom 2 nband1 5 nband2 5 ndtset 2 ngfft 20 20 20 nkpt1 2 nkpt2 10 nstep 10 nsym 48 ntime 10 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 0.000000 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 227 strten1 1.8682657203E-07 1.8682657203E-07 1.8682657203E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -6.8784054805E-08 -6.8784054805E-08 -6.8784054805E-08 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 xangst1 0.0000000000E+00 -3.7575893518E-17 -3.7575893518E-17 1.3538142403E+00 1.3538142403E+00 1.3538142403E+00 xangst2 0.0000000000E+00 -3.7513515725E-17 -3.7513515725E-17 1.3515668435E+00 1.3515668435E+00 1.3515668435E+00 xcart1 0.0000000000E+00 -7.1008147650E-17 -7.1008147650E-17 2.5583381384E+00 2.5583381384E+00 2.5583381384E+00 xcart2 0.0000000000E+00 -7.0890270707E-17 -7.0890270707E-17 2.5540911739E+00 2.5540911739E+00 2.5540911739E+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): 23.1 0.38 0.006 - Total wall clock time (s,m,h): 23.1 0.39 0.006 - 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) 13.690 59.3 13.821 59.8 6715 - nonlop(apply) 1.350 5.8 1.432 6.2 6715 - projbd 1.190 5.2 1.022 4.4 10610 - fourwf(den) 0.950 4.1 0.943 4.1 784 - pspini 0.940 4.1 0.949 4.1 2 - forces 0.500 2.2 0.489 2.1 33 - timing timab 0.450 1.9 0.454 2.0 9 - mkcore 0.370 1.6 0.390 1.7 49 - getghc-other 0.360 1.6 0.508 2.2 -1 - vtowfk(ssdiag) 0.330 1.4 0.317 1.4 -1 - invars2 0.320 1.4 0.320 1.4 2 - fourdp 0.270 1.2 0.246 1.1 174 - nonlop(forces) 0.240 1.0 0.205 0.9 744 - symrhg(no FFT) 0.190 0.8 0.161 0.7 34 - stress 0.140 0.6 0.127 0.5 8 - abinit(2) 0.130 0.6 0.124 0.5 1 - vtorho-kpt loop 0.120 0.5 0.112 0.5 33 - xc:pot/=fourdp 0.110 0.5 0.138 0.6 41 - 48 others 0.580 2.5 0.447 1.9 - subtotal 22.230 96.3 22.205 96.0 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 23.1 wall= 23.1