.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/t35.in - output file -> t35.out - root for input files -> t35i - root for output files -> t35o 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 = 10 mpssoang= 3 mpw = 295 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 2.549 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.227 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 = -2 ixc = 1 lmnmax = 2 lnmax = 2 mband = 8 mffmem = 1 P mgfft = 20 mkmem = 40 mpssoang= 3 mpw = 303 mqgrid = 3001 natom = 2 nfft = 8000 nkpt = 40 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 3.344 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.481 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree enunit1 0 enunit2 1 getden1 0 getden2 -1 iscf1 5 iscf2 -2 istwfk2 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 jdtset 1 2 kpt1 -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 kpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.16666667E-02 4.16666667E-02 0.00000000E+00 8.33333333E-02 8.33333333E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 2.08333333E-01 2.08333333E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.91666667E-01 2.91666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 4.16666667E-01 4.16666667E-01 0.00000000E+00 4.58333333E-01 4.58333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.88235294E-02 5.29411765E-01 5.29411765E-01 1.17647059E-01 5.58823529E-01 5.58823529E-01 1.76470588E-01 5.88235294E-01 5.88235294E-01 2.35294118E-01 6.17647059E-01 6.17647059E-01 2.94117647E-01 6.47058824E-01 6.47058824E-01 3.52941176E-01 6.76470588E-01 6.76470588E-01 4.11764706E-01 7.05882353E-01 7.05882353E-01 4.70588235E-01 7.35294118E-01 7.35294118E-01 5.29411765E-01 7.64705882E-01 7.64705882E-01 5.88235294E-01 7.94117647E-01 7.94117647E-01 6.47058824E-01 8.23529412E-01 8.23529412E-01 7.05882353E-01 8.52941176E-01 8.52941176E-01 7.64705882E-01 8.82352941E-01 8.82352941E-01 8.23529412E-01 9.11764706E-01 9.11764706E-01 8.82352941E-01 9.41176471E-01 9.41176471E-01 9.41176471E-01 9.70588235E-01 9.70588235E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 kptrlen1 4.08680000E+01 kptrlen2 2.00000000E+01 kptopt1 1 kptopt2 -3 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 P mkmem1 10 P mkmem2 40 natom 2 nband1 5 nband2 8 nbdbuf1 0 nbdbuf2 2 ndtset 2 ngfft 20 20 20 nkpt1 10 nkpt2 40 nstep 10 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 prtden1 1 prtden2 0 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 toldfe1 1.00000000E-06 Hartree toldfe2 0.00000000E+00 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-12 typat 1 1 wtk1 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508907E+00 1.3516508907E+00 1.3516508907E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+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)= 2.17426 --- 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= 295 for ikpt= 1 P newkpt: treating 5 bands with npw= 283 for ikpt= 2 P newkpt: treating 5 bands with npw= 292 for ikpt= 3 P newkpt: treating 5 bands with npw= 289 for ikpt= 4 P newkpt: treating 5 bands with npw= 292 for ikpt= 5 P newkpt: treating 5 bands with npw= 286 for ikpt= 6 P newkpt: treating 5 bands with npw= 291 for ikpt= 7 P newkpt: treating 5 bands with npw= 286 for ikpt= 8 P newkpt: treating 5 bands with npw= 295 for ikpt= 9 P newkpt: treating 5 bands with npw= 287 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.8670398817693 -8.867E+00 4.860E-03 5.720E+00 0.000E+00 0.000E+00 ETOT 2 -8.8724786475011 -5.439E-03 2.762E-04 1.581E-01 0.000E+00 0.000E+00 ETOT 3 -8.8725426227085 -6.398E-05 1.121E-05 4.156E-02 0.000E+00 0.000E+00 ETOT 4 -8.8725555856632 -1.296E-05 7.128E-07 4.347E-03 0.000E+00 0.000E+00 ETOT 5 -8.8725568836315 -1.298E-06 3.321E-07 4.411E-04 0.000E+00 0.000E+00 ETOT 6 -8.8725570698961 -1.863E-07 2.692E-08 1.162E-05 0.000E+00 0.000E+00 ETOT 7 -8.8725570746396 -4.744E-09 9.208E-09 3.056E-08 0.000E+00 0.000E+00 At SCF step 7, etot is converged : for the second time, diff in etot= 4.744E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.02457197E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.02457197E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.02457197E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.3633E-10; max= 9.2081E-09 -0.1250 -0.2500 0.0000 1 8.47121E-11 kpt; spin; max resid(k); each band: 6.16E-11 1.81E-11 5.91E-13 3.10E-11 8.47E-11 -0.1250 0.5000 0.0000 1 2.39635E-10 kpt; spin; max resid(k); each band: 1.79E-11 8.88E-11 3.46E-11 3.35E-13 2.40E-10 -0.2500 -0.3750 0.0000 1 1.10116E-10 kpt; spin; max resid(k); each band: 7.18E-11 1.20E-11 2.73E-11 1.06E-12 1.10E-10 -0.1250 -0.3750 0.1250 1 4.24465E-10 kpt; spin; max resid(k); each band: 4.84E-11 3.59E-11 5.53E-11 1.32E-11 4.24E-10 -0.1250 0.2500 0.0000 1 2.12256E-10 kpt; spin; max resid(k); each band: 3.64E-11 5.98E-11 2.69E-11 6.11E-13 2.12E-10 -0.2500 0.3750 0.0000 1 6.62889E-11 kpt; spin; max resid(k); each band: 8.75E-12 6.63E-11 2.91E-11 1.61E-12 6.16E-11 -0.3750 0.5000 0.0000 1 9.41247E-11 kpt; spin; max resid(k); each band: 4.59E-11 1.84E-11 9.25E-12 6.08E-13 9.41E-11 -0.2500 0.5000 0.1250 1 1.23105E-10 kpt; spin; max resid(k); each band: 1.94E-11 2.76E-11 1.80E-11 5.61E-11 1.23E-10 -0.1250 0.0000 0.0000 1 9.20814E-09 kpt; spin; max resid(k); each band: 3.07E-11 2.08E-11 1.64E-12 1.64E-12 9.21E-09 -0.3750 0.0000 0.0000 1 1.21565E-10 kpt; spin; max resid(k); each band: 4.16E-11 9.75E-11 1.76E-13 1.76E-13 1.22E-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 1.35165089068590 1.35165089068590 1.35165089068590 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= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603562744 5.406603562744 5.406603562744 angstroms Fermi (or HOMO) energy (hartree) = 0.20639 Average Vxc (hartree)= -0.35452 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.19910 0.09746 0.16769 0.17054 0.29392 kpt# 2, nband= 5, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.13615 -0.03410 0.13177 0.15876 0.29556 kpt# 3, nband= 5, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.15990 0.03449 0.11681 0.13442 0.26365 kpt# 4, nband= 5, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.14389 0.00051 0.09248 0.14469 0.32094 kpt# 5, nband= 5, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.18007 0.04530 0.13033 0.18831 0.31515 kpt# 6, nband= 5, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.11740 -0.02927 0.06717 0.14657 0.28192 kpt# 7, nband= 5, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.10392 -0.03545 0.08802 0.11675 0.24618 kpt# 8, nband= 5, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.09711 -0.03937 0.06437 0.10586 0.30237 kpt# 9, nband= 5, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.21917 0.15754 0.20639 0.20639 0.30711 kpt# 10, nband= 5, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.16342 -0.00429 0.17659 0.17659 0.27596 ,Min el dens= 3.5222E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.5222E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.5805E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.5805E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.02548252433798E+00 Hartree energy = 5.38001630070842E-01 XC energy = -3.53865822471187E+00 Ewald energy = -8.43581958561899E+00 PspCore energy = 8.60437873159991E-02 Loc. psp. energy= -2.43059223811771E+00 NL psp energy= 1.88298503208417E+00 >>>>>>>>> Etotal= -8.87255707463958E+00 Other information on the energy : Total energy(eV)= -2.41434562056213E+02 ; Band energy (Ha)= 2.3118645351E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.02457197E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.02457197E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.02457197E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -8.8986E-01 GPa] - sigma(1 1)= 8.89859679E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.89859679E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.89859679E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+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)= 2.17426 -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 136 for ikpt= 1 P newkpt: treating 8 bands with npw= 284 for ikpt= 2 P newkpt: treating 8 bands with npw= 281 for ikpt= 3 P newkpt: treating 8 bands with npw= 287 for ikpt= 4 P newkpt: treating 8 bands with npw= 290 for ikpt= 5 P newkpt: treating 8 bands with npw= 296 for ikpt= 6 P newkpt: treating 8 bands with npw= 295 for ikpt= 7 P newkpt: treating 8 bands with npw= 295 for ikpt= 8 P newkpt: treating 8 bands with npw= 295 for ikpt= 9 P newkpt: treating 8 bands with npw= 286 for ikpt= 10 P newkpt: treating 8 bands with npw= 142 for ikpt= 11 P newkpt: treating 8 bands with npw= 287 for ikpt= 12 P newkpt: treating 8 bands with npw= 299 for ikpt= 13 P newkpt: treating 8 bands with npw= 295 for ikpt= 14 P newkpt: treating 8 bands with npw= 295 for ikpt= 15 P newkpt: treating 8 bands with npw= 295 for ikpt= 16 P newkpt: treating 8 bands with npw= 303 for ikpt= 17 P newkpt: treating 8 bands with npw= 298 for ikpt= 18 P newkpt: treating 8 bands with npw= 302 for ikpt= 19 P newkpt: treating 8 bands with npw= 286 for ikpt= 20 P newkpt: treating 8 bands with npw= 290 for ikpt= 21 P newkpt: treating 8 bands with npw= 294 for ikpt= 22 P newkpt: treating 8 bands with npw= 151 for ikpt= 23 P newkpt: treating 8 bands with npw= 294 for ikpt= 24 P newkpt: treating 8 bands with npw= 288 for ikpt= 25 P newkpt: treating 8 bands with npw= 280 for ikpt= 26 P newkpt: treating 8 bands with npw= 288 for ikpt= 27 P newkpt: treating 8 bands with npw= 284 for ikpt= 28 P newkpt: treating 8 bands with npw= 284 for ikpt= 29 P newkpt: treating 8 bands with npw= 285 for ikpt= 30 P newkpt: treating 8 bands with npw= 285 for ikpt= 31 P newkpt: treating 8 bands with npw= 289 for ikpt= 32 P newkpt: treating 8 bands with npw= 295 for ikpt= 33 P newkpt: treating 8 bands with npw= 295 for ikpt= 34 P newkpt: treating 8 bands with npw= 295 for ikpt= 35 P newkpt: treating 8 bands with npw= 297 for ikpt= 36 P newkpt: treating 8 bands with npw= 291 for ikpt= 37 P newkpt: treating 8 bands with npw= 293 for ikpt= 38 P newkpt: treating 8 bands with npw= 289 for ikpt= 39 P newkpt: treating 8 bands with npw= 283 for ikpt= 40 ================================================================================ Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 2.12E-13 5.21E-13 3.01E-13 1.21E-13 1.71E-13 4.07E-13 3.68E-13 1.70E-12 -1.3928E-01 -4.2641E-02 1.7250E-01 1.7250E-01 2.7135E-01 3.3941E-01 3.3941E-01 4.9441E-01 prteigrs : nnsclo,ikpt= 10 1 max resid (incl. the buffer)= 1.70418E-12 Non-SCF case, kpt 2 ( 0.45000 0.00000 0.00000), residuals and eigenvalues= 1.96E-13 2.10E-13 2.30E-13 3.57E-13 5.74E-13 1.89E-13 5.77E-13 3.85E-10 -1.4440E-01 -3.5258E-02 1.7310E-01 1.7310E-01 2.7205E-01 3.4003E-01 3.4003E-01 4.9559E-01 prteigrs : nnsclo,ikpt= 10 2 max resid (incl. the buffer)= 3.85397E-10 Non-SCF case, kpt 3 ( 0.40000 0.00000 0.00000), residuals and eigenvalues= 1.81E-13 4.38E-13 2.21E-13 2.74E-13 7.92E-13 1.54E-13 8.46E-13 9.51E-08 -1.5640E-01 -1.6383E-02 1.7509E-01 1.7509E-01 2.7431E-01 3.4210E-01 3.4210E-01 4.9883E-01 prteigrs : nnsclo,ikpt= 10 3 max resid (incl. the buffer)= 9.51230E-08 Non-SCF case, kpt 4 ( 0.35000 0.00000 0.00000), residuals and eigenvalues= 5.85E-13 1.23E-13 1.39E-13 2.35E-13 2.11E-13 4.36E-13 2.21E-13 6.19E-06 -1.7057E-01 9.0903E-03 1.7840E-01 1.7840E-01 2.7799E-01 3.4472E-01 3.4472E-01 5.0134E-01 prteigrs : nnsclo,ikpt= 10 4 max resid (incl. the buffer)= 6.18568E-06 Non-SCF case, kpt 5 ( 0.30000 0.00000 0.00000), residuals and eigenvalues= 2.07E-13 3.96E-13 1.95E-13 1.31E-13 9.81E-13 6.27E-13 9.82E-14 8.09E-05 -1.8444E-01 3.8652E-02 1.8299E-01 1.8299E-01 2.8296E-01 3.4649E-01 3.4649E-01 4.9337E-01 prteigrs : nnsclo,ikpt= 10 5 max resid (incl. the buffer)= 8.08562E-05 Non-SCF case, kpt 6 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 8.38E-13 1.65E-13 5.69E-13 5.39E-13 5.62E-13 1.30E-13 3.37E-13 5.35E-06 -1.9692E-01 7.0958E-02 1.8875E-01 1.8875E-01 2.8922E-01 3.4546E-01 3.4546E-01 4.6689E-01 prteigrs : nnsclo,ikpt= 10 6 max resid (incl. the buffer)= 5.35469E-06 Non-SCF case, kpt 7 ( 0.20000 0.00000 0.00000), residuals and eigenvalues= 4.57E-13 2.88E-13 7.95E-13 1.72E-13 1.08E-13 2.46E-13 1.12E-11 2.35E-08 -2.0746E-01 1.0513E-01 1.9550E-01 1.9550E-01 2.9638E-01 3.4016E-01 3.4016E-01 4.3560E-01 prteigrs : nnsclo,ikpt= 10 7 max resid (incl. the buffer)= 2.34730E-08 Non-SCF case, kpt 8 ( 0.15000 0.00000 0.00000), residuals and eigenvalues= 5.07E-13 1.29E-13 9.27E-13 1.43E-13 5.00E-13 5.06E-13 2.19E-12 2.92E-10 -2.1582E-01 1.4017E-01 2.0280E-01 2.0280E-01 3.0373E-01 3.3121E-01 3.3121E-01 4.0307E-01 prteigrs : nnsclo,ikpt= 10 8 max resid (incl. the buffer)= 2.92097E-10 Non-SCF case, kpt 9 ( 0.10000 0.00000 0.00000), residuals and eigenvalues= 2.33E-13 5.77E-13 1.83E-13 3.49E-13 1.02E-13 5.07E-13 1.99E-13 2.92E-12 -2.2190E-01 1.7442E-01 2.0981E-01 2.0981E-01 3.0996E-01 3.2130E-01 3.2130E-01 3.7145E-01 prteigrs : nnsclo,ikpt= 10 9 max resid (incl. the buffer)= 2.91776E-12 Non-SCF case, kpt 10 ( 0.05000 0.00000 0.00000), residuals and eigenvalues= 2.65E-13 1.53E-13 4.77E-13 4.97E-13 5.29E-13 3.72E-13 1.80E-13 1.12E-13 -2.2556E-01 2.0388E-01 2.1527E-01 2.1527E-01 3.1238E-01 3.1341E-01 3.1341E-01 3.4610E-01 Non-SCF case, kpt 11 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 3.75E-13 3.52E-13 5.14E-13 3.52E-13 3.33E-13 1.74E-13 7.74E-13 3.11E-13 -2.2678E-01 2.1738E-01 2.1738E-01 2.1738E-01 3.1036E-01 3.1036E-01 3.1036E-01 3.3704E-01 Non-SCF case, kpt 12 ( 0.00000 0.04167 0.04167), residuals and eigenvalues= 6.47E-13 9.52E-13 2.86E-13 4.88E-13 2.47E-13 3.45E-13 3.35E-13 2.21E-13 -2.2565E-01 2.0994E-01 2.1257E-01 2.1257E-01 3.0746E-01 3.1649E-01 3.1649E-01 3.4419E-01 Non-SCF case, kpt 13 ( 0.00000 0.08333 0.08333), residuals and eigenvalues= 5.17E-13 5.60E-13 1.54E-13 2.76E-13 1.85E-13 2.90E-13 9.20E-13 7.75E-12 -2.2226E-01 1.9154E-01 2.0100E-01 2.0100E-01 2.9958E-01 3.3204E-01 3.3204E-01 3.6064E-01 prteigrs : nnsclo,ikpt= 10 13 max resid (incl. the buffer)= 7.75196E-12 Non-SCF case, kpt 14 ( 0.00000 0.12500 0.12500), residuals and eigenvalues= 5.03E-13 1.71E-13 2.61E-13 3.80E-13 9.10E-13 8.40E-13 6.47E-13 4.63E-12 -2.1659E-01 1.6790E-01 1.8684E-01 1.8684E-01 2.8891E-01 3.5302E-01 3.5302E-01 3.7532E-01 prteigrs : nnsclo,ikpt= 10 14 max resid (incl. the buffer)= 4.62646E-12 Non-SCF case, kpt 15 ( 0.00000 0.16667 0.16667), residuals and eigenvalues= 4.24E-13 1.85E-13 2.00E-13 9.85E-13 4.70E-13 7.39E-13 7.82E-13 4.11E-11 -2.0872E-01 1.4193E-01 1.7235E-01 1.7235E-01 2.7720E-01 3.7264E-01 3.7689E-01 3.7689E-01 prteigrs : nnsclo,ikpt= 10 15 max resid (incl. the buffer)= 4.10621E-11 Non-SCF case, kpt 16 ( 0.00000 0.20833 0.20833), residuals and eigenvalues= 1.94E-13 1.20E-13 4.05E-13 1.58E-13 9.12E-13 2.39E-13 4.82E-12 2.19E-10 -1.9865E-01 1.1490E-01 1.5864E-01 1.5864E-01 2.6576E-01 3.5324E-01 4.0248E-01 4.0248E-01 prteigrs : nnsclo,ikpt= 10 16 max resid (incl. the buffer)= 2.19326E-10 Non-SCF case, kpt 17 ( 0.00000 0.25000 0.25000), residuals and eigenvalues= 1.26E-13 9.14E-14 2.39E-13 3.29E-13 1.88E-13 4.38E-13 1.12E-09 2.50E-08 -1.8643E-01 8.7332E-02 1.4625E-01 1.4625E-01 2.5532E-01 3.2949E-01 4.2904E-01 4.2904E-01 prteigrs : nnsclo,ikpt= 10 17 max resid (incl. the buffer)= 2.50358E-08 Non-SCF case, kpt 18 ( 0.00000 0.29167 0.29167), residuals and eigenvalues= 5.98E-13 8.51E-13 2.13E-13 9.47E-13 7.99E-13 9.15E-13 9.72E-10 3.25E-09 -1.7209E-01 5.9649E-02 1.3555E-01 1.3555E-01 2.4671E-01 3.0699E-01 4.5652E-01 4.5652E-01 prteigrs : nnsclo,ikpt= 10 18 max resid (incl. the buffer)= 3.24745E-09 Non-SCF case, kpt 19 ( 0.00000 0.33333 0.33333), residuals and eigenvalues= 2.34E-13 9.94E-13 3.57E-13 3.79E-13 8.30E-13 2.29E-13 4.43E-10 1.52E-09 -1.5574E-01 3.2054E-02 1.2659E-01 1.2659E-01 2.4004E-01 2.8687E-01 4.8456E-01 4.8456E-01 prteigrs : nnsclo,ikpt= 10 19 max resid (incl. the buffer)= 1.51749E-09 Non-SCF case, kpt 20 ( 0.00000 0.37500 0.37500), residuals and eigenvalues= 3.96E-13 2.94E-13 6.12E-13 5.57E-13 7.49E-13 1.86E-13 3.96E-10 6.97E-09 -1.3745E-01 4.8375E-03 1.1960E-01 1.1960E-01 2.3586E-01 2.7021E-01 5.1361E-01 5.1361E-01 prteigrs : nnsclo,ikpt= 10 20 max resid (incl. the buffer)= 6.97144E-09 Non-SCF case, kpt 21 ( 0.00000 0.41667 0.41667), residuals and eigenvalues= 1.50E-13 1.11E-13 1.70E-13 1.45E-13 1.68E-13 2.06E-13 9.49E-10 9.07E-09 -1.1735E-01 -2.1804E-02 1.1451E-01 1.1451E-01 2.3417E-01 2.5655E-01 5.4233E-01 5.4233E-01 prteigrs : nnsclo,ikpt= 10 21 max resid (incl. the buffer)= 9.07202E-09 Non-SCF case, kpt 22 ( 0.00000 0.45833 0.45833), residuals and eigenvalues= 1.80E-13 2.37E-13 3.85E-13 2.17E-13 7.50E-13 5.52E-13 1.35E-08 5.92E-08 -9.5564E-02 -4.7581E-02 1.1143E-01 1.1143E-01 2.3523E-01 2.4627E-01 5.6972E-01 5.6972E-01 prteigrs : nnsclo,ikpt= 10 22 max resid (incl. the buffer)= 5.91825E-08 Non-SCF case, kpt 23 ( 0.00000 0.50000 0.50000), residuals and eigenvalues= 2.80E-13 2.70E-13 7.52E-13 2.43E-13 9.33E-14 1.59E-13 4.14E-08 2.65E-07 -7.2248E-02 -7.2248E-02 1.1038E-01 1.1038E-01 2.3921E-01 2.3921E-01 5.8614E-01 5.8614E-01 prteigrs : nnsclo,ikpt= 10 23 max resid (incl. the buffer)= 2.65131E-07 Non-SCF case, kpt 24 ( 0.05882 0.52941 0.52941), residuals and eigenvalues= 1.61E-13 1.39E-13 2.00E-13 1.26E-13 3.15E-13 2.22E-13 1.64E-06 1.30E-07 -7.2687E-02 -7.1027E-02 1.0300E-01 1.1131E-01 2.4027E-01 2.5031E-01 5.7582E-01 5.7975E-01 prteigrs : nnsclo,ikpt= 10 24 max resid (incl. the buffer)= 1.64408E-06 Non-SCF case, kpt 25 ( 0.11765 0.55882 0.55882), residuals and eigenvalues= 9.11E-13 5.57E-13 9.74E-14 1.01E-13 9.13E-13 8.22E-13 1.27E-06 9.72E-06 -7.4331E-02 -6.7360E-02 8.6721E-02 1.1403E-01 2.4342E-01 2.7807E-01 5.5268E-01 5.6369E-01 prteigrs : nnsclo,ikpt= 10 25 max resid (incl. the buffer)= 9.71737E-06 Non-SCF case, kpt 26 ( 0.17647 0.58824 0.58824), residuals and eigenvalues= 1.04E-13 3.28E-13 6.65E-13 6.89E-13 1.42E-13 2.07E-13 2.71E-05 2.54E-04 -7.8013E-02 -6.1304E-02 6.9894E-02 1.1852E-01 2.4869E-01 3.1473E-01 5.2607E-01 5.4601E-01 prteigrs : nnsclo,ikpt= 10 26 max resid (incl. the buffer)= 2.53528E-04 Non-SCF case, kpt 27 ( 0.23529 0.61765 0.61765), residuals and eigenvalues= 6.23E-13 3.51E-13 6.83E-14 2.21E-13 2.71E-13 1.25E-13 1.92E-06 1.75E-05 -8.4928E-02 -5.2877E-02 5.7330E-02 1.2460E-01 2.5574E-01 3.5634E-01 4.9863E-01 5.2026E-01 prteigrs : nnsclo,ikpt= 10 27 max resid (incl. the buffer)= 1.74609E-05 Non-SCF case, kpt 28 ( 0.29412 0.64706 0.64706), residuals and eigenvalues= 5.25E-13 1.25E-13 2.08E-13 1.41E-13 8.17E-13 8.01E-13 1.83E-07 1.50E-06 -9.5618E-02 -4.2047E-02 5.1313E-02 1.3225E-01 2.6464E-01 4.0106E-01 4.7221E-01 4.9174E-01 prteigrs : nnsclo,ikpt= 10 28 max resid (incl. the buffer)= 1.49727E-06 Non-SCF case, kpt 29 ( 0.35294 0.67647 0.67647), residuals and eigenvalues= 5.73E-13 1.94E-13 8.63E-13 1.16E-13 8.48E-14 7.93E-13 1.08E-11 2.01E-07 -1.0961E-01 -2.8854E-02 5.1962E-02 1.4124E-01 2.7508E-01 4.4184E-01 4.4723E-01 4.7236E-01 prteigrs : nnsclo,ikpt= 10 29 max resid (incl. the buffer)= 2.00747E-07 Non-SCF case, kpt 30 ( 0.41176 0.70588 0.70588), residuals and eigenvalues= 5.14E-13 6.42E-13 1.88E-13 2.28E-13 5.50E-13 7.39E-13 5.02E-10 2.41E-07 -1.2559E-01 -1.3332E-02 5.8327E-02 1.5129E-01 2.8670E-01 4.2402E-01 4.3567E-01 4.6215E-01 prteigrs : nnsclo,ikpt= 10 30 max resid (incl. the buffer)= 2.40996E-07 Non-SCF case, kpt 31 ( 0.47059 0.73529 0.73529), residuals and eigenvalues= 9.57E-13 2.06E-13 9.37E-13 7.02E-13 3.23E-13 7.69E-13 2.02E-11 1.81E-07 -1.4219E-01 4.4777E-03 6.9177E-02 1.6204E-01 2.9884E-01 4.0275E-01 4.1513E-01 4.4646E-01 prteigrs : nnsclo,ikpt= 10 31 max resid (incl. the buffer)= 1.81352E-07 Non-SCF case, kpt 32 ( 0.52941 0.76471 0.76471), residuals and eigenvalues= 2.77E-13 4.25E-13 1.87E-13 1.29E-13 1.72E-13 7.10E-13 7.60E-12 1.01E-09 -1.5840E-01 2.4538E-02 8.3483E-02 1.7297E-01 3.1046E-01 3.8353E-01 3.9540E-01 4.3413E-01 prteigrs : nnsclo,ikpt= 10 32 max resid (incl. the buffer)= 1.01028E-09 Non-SCF case, kpt 33 ( 0.58824 0.79412 0.79412), residuals and eigenvalues= 5.80E-13 9.08E-14 1.10E-13 2.11E-13 6.52E-13 4.78E-13 5.04E-13 3.97E-08 -1.7355E-01 4.6662E-02 1.0046E-01 1.8357E-01 3.2010E-01 3.6648E-01 3.7774E-01 4.2615E-01 prteigrs : nnsclo,ikpt= 10 33 max resid (incl. the buffer)= 3.97453E-08 Non-SCF case, kpt 34 ( 0.64706 0.82353 0.82353), residuals and eigenvalues= 7.26E-13 2.97E-13 9.63E-13 4.50E-13 3.11E-13 7.35E-13 1.75E-12 8.84E-07 -1.8718E-01 7.0881E-02 1.1951E-01 1.9324E-01 3.2614E-01 3.5164E-01 3.6207E-01 4.2292E-01 prteigrs : nnsclo,ikpt= 10 34 max resid (incl. the buffer)= 8.83857E-07 Non-SCF case, kpt 35 ( 0.70588 0.85294 0.85294), residuals and eigenvalues= 8.61E-13 5.14E-13 1.89E-13 4.57E-13 7.47E-13 4.38E-13 8.07E-13 4.54E-07 -1.9901E-01 9.6961E-02 1.3994E-01 2.0143E-01 3.2805E-01 3.3903E-01 3.4837E-01 4.2202E-01 prteigrs : nnsclo,ikpt= 10 35 max resid (incl. the buffer)= 4.53504E-07 Non-SCF case, kpt 36 ( 0.76471 0.88235 0.88235), residuals and eigenvalues= 1.76E-13 1.91E-13 9.88E-13 4.67E-13 2.18E-13 7.91E-13 1.46E-12 8.54E-08 -2.0888E-01 1.2462E-01 1.6092E-01 2.0781E-01 3.2680E-01 3.2869E-01 3.3651E-01 4.1567E-01 prteigrs : nnsclo,ikpt= 10 36 max resid (incl. the buffer)= 8.53787E-08 Non-SCF case, kpt 37 ( 0.82353 0.91176 0.91176), residuals and eigenvalues= 7.82E-13 1.87E-13 4.44E-13 1.59E-13 6.33E-13 3.07E-13 3.88E-13 1.75E-10 -2.1666E-01 1.5328E-01 1.8133E-01 2.1236E-01 3.2071E-01 3.2405E-01 3.2658E-01 3.9595E-01 prteigrs : nnsclo,ikpt= 10 37 max resid (incl. the buffer)= 1.74835E-10 Non-SCF case, kpt 38 ( 0.88235 0.94118 0.94118), residuals and eigenvalues= 7.58E-13 3.84E-13 5.30E-13 2.10E-13 1.58E-13 9.93E-13 8.77E-13 8.30E-12 -2.2228E-01 1.8166E-01 1.9934E-01 2.1528E-01 3.1495E-01 3.1834E-01 3.2029E-01 3.6828E-01 prteigrs : nnsclo,ikpt= 10 38 max resid (incl. the buffer)= 8.29623E-12 Non-SCF case, kpt 39 ( 0.94118 0.97059 0.97059), residuals and eigenvalues= 6.88E-13 5.02E-13 5.56E-14 1.23E-13 3.89E-13 5.13E-13 1.41E-13 6.31E-12 -2.2566E-01 2.0620E-01 2.1243E-01 2.1687E-01 3.1150E-01 3.1253E-01 3.1496E-01 3.4516E-01 prteigrs : nnsclo,ikpt= 10 39 max resid (incl. the buffer)= 6.30852E-12 Non-SCF case, kpt 40 ( 1.00000 1.00000 1.00000), residuals and eigenvalues= 5.82E-13 3.49E-13 4.55E-13 3.17E-13 3.45E-13 2.86E-13 6.34E-13 2.68E-13 -2.2678E-01 2.1738E-01 2.1738E-01 2.1738E-01 3.1036E-01 3.1036E-01 3.1036E-01 3.3704E-01 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2797E-06; max= 2.5353E-04 0.5000 0.0000 0.0000 1 1.70418E-12 kpt; spin; max resid(k); each band: 2.12E-13 5.21E-13 3.01E-13 1.21E-13 1.71E-13 4.07E-13 3.68E-13 1.70E-12 0.4500 0.0000 0.0000 1 3.85397E-10 kpt; spin; max resid(k); each band: 1.96E-13 2.10E-13 2.30E-13 3.57E-13 5.74E-13 1.89E-13 5.77E-13 3.85E-10 0.4000 0.0000 0.0000 1 9.51230E-08 kpt; spin; max resid(k); each band: 1.81E-13 4.38E-13 2.21E-13 2.74E-13 7.92E-13 1.54E-13 8.46E-13 9.51E-08 0.3500 0.0000 0.0000 1 6.18568E-06 kpt; spin; max resid(k); each band: 5.85E-13 1.23E-13 1.39E-13 2.35E-13 2.11E-13 4.36E-13 2.21E-13 6.19E-06 0.3000 0.0000 0.0000 1 8.08562E-05 kpt; spin; max resid(k); each band: 2.07E-13 3.96E-13 1.95E-13 1.31E-13 9.81E-13 6.27E-13 9.82E-14 8.09E-05 0.2500 0.0000 0.0000 1 5.35469E-06 kpt; spin; max resid(k); each band: 8.38E-13 1.65E-13 5.69E-13 5.39E-13 5.62E-13 1.30E-13 3.37E-13 5.35E-06 0.2000 0.0000 0.0000 1 2.34730E-08 kpt; spin; max resid(k); each band: 4.57E-13 2.88E-13 7.95E-13 1.72E-13 1.08E-13 2.46E-13 1.12E-11 2.35E-08 0.1500 0.0000 0.0000 1 2.92097E-10 kpt; spin; max resid(k); each band: 5.07E-13 1.29E-13 9.27E-13 1.43E-13 5.00E-13 5.06E-13 2.19E-12 2.92E-10 0.1000 0.0000 0.0000 1 2.91776E-12 kpt; spin; max resid(k); each band: 2.33E-13 5.77E-13 1.83E-13 3.49E-13 1.02E-13 5.07E-13 1.99E-13 2.92E-12 0.0500 0.0000 0.0000 1 5.29378E-13 kpt; spin; max resid(k); each band: 2.65E-13 1.53E-13 4.77E-13 4.97E-13 5.29E-13 3.72E-13 1.80E-13 1.12E-13 0.0000 0.0000 0.0000 1 7.73966E-13 kpt; spin; max resid(k); each band: 3.75E-13 3.52E-13 5.14E-13 3.52E-13 3.33E-13 1.74E-13 7.74E-13 3.11E-13 0.0000 0.0417 0.0417 1 9.52268E-13 kpt; spin; max resid(k); each band: 6.47E-13 9.52E-13 2.86E-13 4.88E-13 2.47E-13 3.45E-13 3.35E-13 2.21E-13 0.0000 0.0833 0.0833 1 7.75196E-12 kpt; spin; max resid(k); each band: 5.17E-13 5.60E-13 1.54E-13 2.76E-13 1.85E-13 2.90E-13 9.20E-13 7.75E-12 0.0000 0.1250 0.1250 1 4.62646E-12 kpt; spin; max resid(k); each band: 5.03E-13 1.71E-13 2.61E-13 3.80E-13 9.10E-13 8.40E-13 6.47E-13 4.63E-12 0.0000 0.1667 0.1667 1 4.10621E-11 kpt; spin; max resid(k); each band: 4.24E-13 1.85E-13 2.00E-13 9.85E-13 4.70E-13 7.39E-13 7.82E-13 4.11E-11 0.0000 0.2083 0.2083 1 2.19326E-10 kpt; spin; max resid(k); each band: 1.94E-13 1.20E-13 4.05E-13 1.58E-13 9.12E-13 2.39E-13 4.82E-12 2.19E-10 0.0000 0.2500 0.2500 1 2.50358E-08 kpt; spin; max resid(k); each band: 1.26E-13 9.14E-14 2.39E-13 3.29E-13 1.88E-13 4.38E-13 1.12E-09 2.50E-08 0.0000 0.2917 0.2917 1 3.24745E-09 kpt; spin; max resid(k); each band: 5.98E-13 8.51E-13 2.13E-13 9.47E-13 7.99E-13 9.15E-13 9.72E-10 3.25E-09 0.0000 0.3333 0.3333 1 1.51749E-09 kpt; spin; max resid(k); each band: 2.34E-13 9.94E-13 3.57E-13 3.79E-13 8.30E-13 2.29E-13 4.43E-10 1.52E-09 0.0000 0.3750 0.3750 1 6.97144E-09 kpt; spin; max resid(k); each band: 3.96E-13 2.94E-13 6.12E-13 5.57E-13 7.49E-13 1.86E-13 3.96E-10 6.97E-09 0.0000 0.4167 0.4167 1 9.07202E-09 kpt; spin; max resid(k); each band: 1.50E-13 1.11E-13 1.70E-13 1.45E-13 1.68E-13 2.06E-13 9.49E-10 9.07E-09 0.0000 0.4583 0.4583 1 5.91825E-08 kpt; spin; max resid(k); each band: 1.80E-13 2.37E-13 3.85E-13 2.17E-13 7.50E-13 5.52E-13 1.35E-08 5.92E-08 0.0000 0.5000 0.5000 1 2.65131E-07 kpt; spin; max resid(k); each band: 2.80E-13 2.70E-13 7.52E-13 2.43E-13 9.33E-14 1.59E-13 4.14E-08 2.65E-07 0.0588 0.5294 0.5294 1 1.64408E-06 kpt; spin; max resid(k); each band: 1.61E-13 1.39E-13 2.00E-13 1.26E-13 3.15E-13 2.22E-13 1.64E-06 1.30E-07 0.1176 0.5588 0.5588 1 9.71737E-06 kpt; spin; max resid(k); each band: 9.11E-13 5.57E-13 9.74E-14 1.01E-13 9.13E-13 8.22E-13 1.27E-06 9.72E-06 0.1765 0.5882 0.5882 1 2.53528E-04 kpt; spin; max resid(k); each band: 1.04E-13 3.28E-13 6.65E-13 6.89E-13 1.42E-13 2.07E-13 2.71E-05 2.54E-04 0.2353 0.6176 0.6176 1 1.74609E-05 kpt; spin; max resid(k); each band: 6.23E-13 3.51E-13 6.83E-14 2.21E-13 2.71E-13 1.25E-13 1.92E-06 1.75E-05 0.2941 0.6471 0.6471 1 1.49727E-06 kpt; spin; max resid(k); each band: 5.25E-13 1.25E-13 2.08E-13 1.41E-13 8.17E-13 8.01E-13 1.83E-07 1.50E-06 0.3529 0.6765 0.6765 1 2.00747E-07 kpt; spin; max resid(k); each band: 5.73E-13 1.94E-13 8.63E-13 1.16E-13 8.48E-14 7.93E-13 1.08E-11 2.01E-07 0.4118 0.7059 0.7059 1 2.40996E-07 kpt; spin; max resid(k); each band: 5.14E-13 6.42E-13 1.88E-13 2.28E-13 5.50E-13 7.39E-13 5.02E-10 2.41E-07 0.4706 0.7353 0.7353 1 1.81352E-07 kpt; spin; max resid(k); each band: 9.57E-13 2.06E-13 9.37E-13 7.02E-13 3.23E-13 7.69E-13 2.02E-11 1.81E-07 0.5294 0.7647 0.7647 1 1.01028E-09 kpt; spin; max resid(k); each band: 2.77E-13 4.25E-13 1.87E-13 1.29E-13 1.72E-13 7.10E-13 7.60E-12 1.01E-09 0.5882 0.7941 0.7941 1 3.97453E-08 kpt; spin; max resid(k); each band: 5.80E-13 9.08E-14 1.10E-13 2.11E-13 6.52E-13 4.78E-13 5.04E-13 3.97E-08 0.6471 0.8235 0.8235 1 8.83857E-07 kpt; spin; max resid(k); each band: 7.26E-13 2.97E-13 9.63E-13 4.50E-13 3.11E-13 7.35E-13 1.75E-12 8.84E-07 0.7059 0.8529 0.8529 1 4.53504E-07 kpt; spin; max resid(k); each band: 8.61E-13 5.14E-13 1.89E-13 4.57E-13 7.47E-13 4.38E-13 8.07E-13 4.54E-07 0.7647 0.8824 0.8824 1 8.53787E-08 kpt; spin; max resid(k); each band: 1.76E-13 1.91E-13 9.88E-13 4.67E-13 2.18E-13 7.91E-13 1.46E-12 8.54E-08 0.8235 0.9118 0.9118 1 1.74835E-10 kpt; spin; max resid(k); each band: 7.82E-13 1.87E-13 4.44E-13 1.59E-13 6.33E-13 3.07E-13 3.88E-13 1.75E-10 0.8824 0.9412 0.9412 1 8.29623E-12 kpt; spin; max resid(k); each band: 7.58E-13 3.84E-13 5.30E-13 2.10E-13 1.58E-13 9.93E-13 8.77E-13 8.30E-12 0.9412 0.9706 0.9706 1 6.30852E-12 kpt; spin; max resid(k); each band: 6.88E-13 5.02E-13 5.56E-14 1.23E-13 3.89E-13 5.13E-13 1.41E-13 6.31E-12 1.0000 1.0000 1.0000 1 6.34039E-13 kpt; spin; max resid(k); each band: 5.82E-13 3.49E-13 4.55E-13 3.17E-13 3.45E-13 2.86E-13 6.34E-13 2.68E-13 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165089068590 1.35165089068590 1.35165089068590 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603562744 5.406603562744 5.406603562744 angstroms Eigenvalues ( eV ) for nkpt= 40 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -3.78987 -1.16032 4.69394 4.69394 7.38388 9.23579 9.23579 13.45362 kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord) -3.92925 -0.95943 4.71018 4.71018 7.40285 9.25271 9.25271 13.48580 kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord) -4.25584 -0.44579 4.76451 4.76451 7.46440 9.30898 9.30898 13.57381 kpt# 4, nband= 8, wtk= 1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord) -4.64158 0.24736 4.85456 4.85456 7.56449 9.38019 9.38019 13.64213 kpt# 5, nband= 8, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord) -5.01877 1.05178 4.97950 4.97950 7.69972 9.42850 9.42850 13.42529 kpt# 6, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) -5.35842 1.93088 5.13616 5.13616 7.87016 9.40042 9.40042 12.70478 kpt# 7, nband= 8, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord) -5.64522 2.86060 5.31982 5.31982 8.06502 9.25622 9.25622 11.85317 kpt# 8, nband= 8, wtk= 1.00000, kpt= 0.1500 0.0000 0.0000 (reduced coord) -5.87284 3.81433 5.51838 5.51838 8.26479 9.01260 9.01260 10.96801 kpt# 9, nband= 8, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord) -6.03831 4.74627 5.70919 5.70919 8.43435 8.74293 8.74293 10.10776 kpt# 10, nband= 8, wtk= 1.00000, kpt= 0.0500 0.0000 0.0000 (reduced coord) -6.13776 5.54781 5.85776 5.85776 8.50041 8.52819 8.52819 9.41785 kpt# 11, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -6.17102 5.91515 5.91515 5.91515 8.44524 8.44524 8.44524 9.17124 kpt# 12, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0417 0.0417 (reduced coord) -6.14024 5.71288 5.78441 5.78441 8.36645 8.61213 8.61213 9.36598 kpt# 13, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0833 0.0833 (reduced coord) -6.04794 5.21207 5.46952 5.46952 8.15192 9.03530 9.03530 9.81362 kpt# 14, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1250 0.1250 (reduced coord) -5.89384 4.56875 5.08418 5.08418 7.86175 9.60627 9.60627 10.21287 kpt# 15, nband= 8, wtk= 1.00000, kpt= 0.0000 0.1667 0.1667 (reduced coord) -5.67960 3.86208 4.68977 4.68977 7.54297 10.13997 10.25583 10.25583 kpt# 16, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2083 0.2083 (reduced coord) -5.40555 3.12647 4.31688 4.31688 7.23172 9.61206 10.95216 10.95216 kpt# 17, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2500 0.2500 (reduced coord) -5.07297 2.37642 3.97975 3.97975 6.94764 8.96586 11.67483 11.67483 kpt# 18, nband= 8, wtk= 1.00000, kpt= 0.0000 0.2917 0.2917 (reduced coord) -4.68272 1.62313 3.68845 3.68845 6.71326 8.35365 12.42265 12.42265 kpt# 19, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3333 0.3333 (reduced coord) -4.23796 0.87223 3.44463 3.44463 6.53194 7.80616 13.18559 13.18559 kpt# 20, nband= 8, wtk= 1.00000, kpt= 0.0000 0.3750 0.3750 (reduced coord) -3.74014 0.13164 3.25437 3.25437 6.41794 7.35277 13.97613 13.97613 kpt# 21, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4167 0.4167 (reduced coord) -3.19331 -0.59332 3.11588 3.11588 6.37215 6.98112 14.75765 14.75765 kpt# 22, nband= 8, wtk= 1.00000, kpt= 0.0000 0.4583 0.4583 (reduced coord) -2.60042 -1.29475 3.03204 3.03204 6.40106 6.70134 15.50276 15.50276 kpt# 23, nband= 8, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -1.96598 -1.96598 3.00346 3.00346 6.50928 6.50928 15.94975 15.94975 kpt# 24, nband= 8, wtk= 1.00000, kpt= 0.0588 0.5294 0.5294 (reduced coord) -1.97792 -1.93275 2.80277 3.02897 6.53801 6.81120 15.66875 15.77575 kpt# 25, nband= 8, wtk= 1.00000, kpt= 0.1176 0.5588 0.5588 (reduced coord) -2.02265 -1.83296 2.35980 3.10284 6.62392 7.56656 15.03911 15.33866 kpt# 26, nband= 8, wtk= 1.00000, kpt= 0.1765 0.5882 0.5882 (reduced coord) -2.12283 -1.66817 1.90192 3.22512 6.76729 8.56415 14.31504 14.85760 kpt# 27, nband= 8, wtk= 1.00000, kpt= 0.2353 0.6176 0.6176 (reduced coord) -2.31101 -1.43887 1.56002 3.39047 6.95894 9.69655 13.56836 14.15694 kpt# 28, nband= 8, wtk= 1.00000, kpt= 0.2941 0.6471 0.6471 (reduced coord) -2.60189 -1.14415 1.39629 3.59875 7.20109 10.91348 12.84950 13.38101 kpt# 29, nband= 8, wtk= 1.00000, kpt= 0.3529 0.6765 0.6765 (reduced coord) -2.98260 -0.78516 1.41395 3.84337 7.48544 12.02303 12.16973 12.85368 kpt# 30, nband= 8, wtk= 1.00000, kpt= 0.4118 0.7059 0.7059 (reduced coord) -3.41734 -0.36279 1.58716 4.11692 7.80139 11.53825 11.85530 12.57561 kpt# 31, nband= 8, wtk= 1.00000, kpt= 0.4706 0.7353 0.7353 (reduced coord) -3.86913 0.12185 1.88239 4.40939 8.13188 10.95944 11.29630 12.14873 kpt# 32, nband= 8, wtk= 1.00000, kpt= 0.5294 0.7647 0.7647 (reduced coord) -4.31016 0.66771 2.27167 4.70663 8.44799 10.43648 10.75946 11.81332 kpt# 33, nband= 8, wtk= 1.00000, kpt= 0.5882 0.7941 0.7941 (reduced coord) -4.72260 1.26975 2.73357 4.99526 8.71024 9.97250 10.27876 11.59603 kpt# 34, nband= 8, wtk= 1.00000, kpt= 0.6471 0.8235 0.8235 (reduced coord) -5.09330 1.92878 3.25193 5.25839 8.87467 9.56854 9.85235 11.50822 kpt# 35, nband= 8, wtk= 1.00000, kpt= 0.7059 0.8529 0.8529 (reduced coord) -5.41532 2.63845 3.80787 5.48118 8.92660 9.22548 9.47954 11.48384 kpt# 36, nband= 8, wtk= 1.00000, kpt= 0.7647 0.8824 0.8824 (reduced coord) -5.68393 3.39108 4.37879 5.65492 8.89268 8.94407 9.15703 11.31104 kpt# 37, nband= 8, wtk= 1.00000, kpt= 0.8235 0.9118 0.9118 (reduced coord) -5.89573 4.17100 4.93419 5.77861 8.72708 8.81781 8.88657 10.77423 kpt# 38, nband= 8, wtk= 1.00000, kpt= 0.8824 0.9412 0.9412 (reduced coord) -6.04841 4.94318 5.42435 5.85808 8.57019 8.66237 8.71550 10.02150 kpt# 39, nband= 8, wtk= 1.00000, kpt= 0.9412 0.9706 0.9706 (reduced coord) -6.14039 5.61094 5.78058 5.90136 8.47635 8.50451 8.57058 9.39219 kpt# 40, nband= 8, wtk= 1.00000, kpt= 1.0000 1.0000 1.0000 (reduced coord) -6.17102 5.91515 5.91515 5.91515 8.44524 8.44524 8.44524 9.17124 ,Min el dens= 3.5222E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 , next min= 3.5222E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 8.5805E-02 el/bohr^3 at reduced coord. 0.1000 0.1000 0.7000 , next max= 8.5805E-02 el/bohr^3 at reduced coord. 0.1500 0.1500 0.5500 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree enunit1 0 enunit2 1 etotal1 -8.8725570746E+00 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 getden1 0 getden2 -1 iscf1 5 iscf2 -2 istwfk2 3 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 jdtset 1 2 kpt1 -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 kpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00 4.50000000E-01 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 3.50000000E-01 0.00000000E+00 0.00000000E+00 3.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.50000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.16666667E-02 4.16666667E-02 0.00000000E+00 8.33333333E-02 8.33333333E-02 0.00000000E+00 1.25000000E-01 1.25000000E-01 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 2.08333333E-01 2.08333333E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.91666667E-01 2.91666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 3.75000000E-01 3.75000000E-01 0.00000000E+00 4.16666667E-01 4.16666667E-01 0.00000000E+00 4.58333333E-01 4.58333333E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 5.88235294E-02 5.29411765E-01 5.29411765E-01 1.17647059E-01 5.58823529E-01 5.58823529E-01 1.76470588E-01 5.88235294E-01 5.88235294E-01 2.35294118E-01 6.17647059E-01 6.17647059E-01 2.94117647E-01 6.47058824E-01 6.47058824E-01 3.52941176E-01 6.76470588E-01 6.76470588E-01 4.11764706E-01 7.05882353E-01 7.05882353E-01 4.70588235E-01 7.35294118E-01 7.35294118E-01 5.29411765E-01 7.64705882E-01 7.64705882E-01 5.88235294E-01 7.94117647E-01 7.94117647E-01 6.47058824E-01 8.23529412E-01 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ - Total cpu time (s,m,h): 23.4 0.39 0.007 - Total wall clock time (s,m,h): 23.6 0.39 0.007 - 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) 15.250 65.1 15.292 64.7 9737 - nonlop(apply) 1.500 6.4 1.615 6.8 9737 - projbd 1.470 6.3 1.545 6.5 15038 - pspini 0.950 4.1 0.961 4.1 2 - getghc-other 0.570 2.4 0.547 2.3 -1 - vtowfk(ssdiag) 0.520 2.2 0.477 2.0 -1 - timing timab 0.480 2.1 0.476 2.0 9 - invars2 0.420 1.8 0.413 1.7 2 - fourwf(den) 0.340 1.5 0.261 1.1 280 - abinit(2) 0.120 0.5 0.123 0.5 1 - 56 others 0.620 2.6 0.702 3.0 - subtotal 22.240 95.0 22.412 94.8 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 23.4 wall= 23.6