.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/t48.in - output file -> t48.out - root for input files -> t48i - root for output files -> t48o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 11 mffmem = 1 P mgfft = 60 mkmem = 6 mpssoang= 3 mpw = 532 mqgrid = 3001 natom = 5 nfft = 8640 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121 ================================================================================ P This job should need less than 4.311 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.538 Mbytes ; DEN or POT disk file : 0.068 Mbytes. ================================================================================ DATASET 2 : space group P4/n m m (#129); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 12 mffmem = 1 P mgfft = 72 mkmem = 6 mpssoang= 3 mpw = 608 mqgrid = 3001 natom = 6 nfft = 10368 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 45 nbnd_in_blk= 6 nfft = 2880 npw = 141 ================================================================================ P This job should need less than 4.981 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.670 Mbytes ; DEN or POT disk file : 0.081 Mbytes. ================================================================================ DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 15 mffmem = 1 P mgfft = 80 mkmem = 6 mpssoang= 3 mpw = 684 mqgrid = 3001 natom = 7 nfft = 11520 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 4 For the susceptibility and dielectric matrices, or tddft : mgfft = 50 nbnd_in_blk= 6 nfft = 3200 npw = 151 ================================================================================ P This job should need less than 5.632 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.941 Mbytes ; DEN or POT disk file : 0.090 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree iprcel 45 jdtset 1 2 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 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 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom1 5 natom2 6 natom3 7 nband1 11 nband2 12 nband3 15 ndtset 3 ngfft1 12 12 60 ngfft2 12 12 72 ngfft3 12 12 80 nkpt 6 nstep 10 nsym 16 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000 0.000000 0.000000 0.000000 occopt 4 rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5000000000E+00 rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup1 123 spgroup2 129 spgroup3 123 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat1 1 1 1 1 1 typat2 1 1 1 1 1 1 typat3 1 1 1 1 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 0.0000000000E+00 1.9858938289E+00 9.9294691447E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 0.0000000000E+00 1.9858938289E+00 9.9294691447E+00 0.0000000000E+00 0.0000000000E+00 1.1915362974E+01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 0.0000000000E+00 3.7527954500E+00 1.8763977250E+01 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 0.0000000000E+00 3.7527954500E+00 1.8763977250E+01 0.0000000000E+00 0.0000000000E+00 2.2516772700E+01 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.4285714286E-01 0.0000000000E+00 0.0000000000E+00 2.8571428571E-01 -5.0000000000E-01 5.0000000000E-01 4.2857142857E-01 0.0000000000E+00 0.0000000000E+00 5.7142857143E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 -5.0000000000E-01 5.0000000000E-01 3.7500000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 6.2500000000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.1111111111E-01 0.0000000000E+00 0.0000000000E+00 2.2222222222E-01 -5.0000000000E-01 5.0000000000E-01 3.3333333333E-01 0.0000000000E+00 0.0000000000E+00 4.4444444444E-01 -5.0000000000E-01 5.0000000000E-01 5.5555555556E-01 0.0000000000E+00 0.0000000000E+00 6.6666666667E-01 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000 R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000 R(3)= 0.0000000 0.0000000 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669 Unit cell volume ucvol= 7.3993354E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 60 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local 13.00000 3.00000 981214 znucl, zion, pspdat 6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.36305739 --- l ekb(1:nproj) --> 0 1.768744 1 0.900554 pspatm: atomic psp has been read and splines computed 1.02229304E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 11 bands with npw= 498 for ikpt= 1 P newkpt: treating 11 bands with npw= 522 for ikpt= 2 P newkpt: treating 11 bands with npw= 510 for ikpt= 3 P newkpt: treating 11 bands with npw= 532 for ikpt= 4 P newkpt: treating 11 bands with npw= 528 for ikpt= 5 P newkpt: treating 11 bands with npw= 532 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -10.295100462867 -1.030E+01 4.841E-03 7.837E+02 1.762E-02 1.762E-02 ETOT 2 -10.444136279117 -1.490E-01 1.548E-04 5.098E+01 2.025E-02 2.629E-03 ETOT 3 -10.453257038122 -9.121E-03 7.355E-05 2.367E-01 1.107E-03 1.522E-03 ETOT 4 -10.453632794061 -3.758E-04 3.528E-05 5.758E-03 6.967E-04 2.218E-03 ETOT 5 -10.453639247208 -6.453E-06 5.803E-06 3.562E-03 1.145E-04 2.333E-03 ETOT 6 -10.453642072990 -2.826E-06 1.581E-05 8.077E-05 7.380E-05 2.259E-03 ETOT 7 -10.453642174489 -1.015E-07 1.911E-06 5.546E-06 5.542E-06 2.264E-03 ETOT 8 -10.453642176463 -1.974E-09 5.418E-06 1.099E-07 1.131E-06 2.264E-03 At SCF step 8, etot is converged : for the second time, diff in etot= 1.974E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19367772E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19367772E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.44231427E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.3053E-08; max= 5.4178E-06 0.0000 0.1250 0.0000 1 5.41776E-06 kpt; spin; max resid(k); each band: 4.87E-12 5.76E-12 4.75E-12 5.73E-12 4.46E-12 5.22E-12 3.26E-12 3.40E-12 1.41E-12 5.86E-08 5.42E-06 0.0000 0.3750 0.0000 1 1.95798E-10 kpt; spin; max resid(k); each band: 5.20E-12 5.63E-12 5.25E-12 5.92E-12 5.81E-12 3.89E-12 6.58E-12 1.22E-12 7.08E-12 4.83E-12 1.96E-10 0.1250 0.2500 0.0000 1 4.31019E-09 kpt; spin; max resid(k); each band: 4.95E-12 5.46E-12 4.84E-12 5.85E-12 4.71E-12 5.74E-12 5.58E-12 2.87E-12 4.25E-12 3.37E-12 4.31E-09 0.1250 0.5000 0.0000 1 1.23295E-11 kpt; spin; max resid(k); each band: 2.64E-12 8.77E-12 5.62E-12 1.26E-12 6.67E-12 3.40E-12 9.94E-12 1.20E-12 1.06E-12 2.59E-12 1.23E-11 0.2500 0.3750 0.0000 1 1.41343E-11 kpt; spin; max resid(k); each band: 4.71E-12 5.46E-12 5.40E-12 4.56E-12 5.98E-12 3.54E-12 6.73E-12 2.54E-12 1.23E-11 1.06E-11 1.41E-11 0.3750 0.5000 0.0000 1 3.22038E-10 kpt; spin; max resid(k); each band: 2.68E-12 5.72E-12 4.38E-12 1.70E-12 6.56E-12 2.97E-12 5.16E-12 1.84E-12 2.61E-12 3.11E-12 3.22E-10 reduced coordinates (array xred) for 5 atoms 0.000000000000 0.000000000000 0.000000000000 -0.500000000000 0.500000000000 0.142857142857 0.000000000000 0.000000000000 0.285714285714 -0.500000000000 0.500000000000 0.428571428571 0.000000000000 0.000000000000 0.571428571429 rms dE/dt= 2.4029E-02; max dE/dt= 5.9485E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.059485491634 2 0.000000000000 0.000000000000 0.028141264368 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 -0.028141264368 5 0.000000000000 0.000000000000 -0.059485491634 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 3.97178765786786 4 0.00000000000000 1.98589382893393 5.95768148680180 5 0.00000000000000 0.00000000000000 7.94357531573572 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00226442594315 2 0.00000000000000 0.00000000000000 -0.00107124959980 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00107124959980 5 0.00000000000000 0.00000000000000 0.00226442594315 frms,max,avg= 9.1470947E-04 2.2644259E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.11644145619504 2 0.00000000000000 0.00000000000000 -0.05508586568095 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.05508586568095 5 0.00000000000000 0.00000000000000 0.11644145619504 frms,max,avg= 4.7036249E-02 1.1644146E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505590900000 7.505590900000 7.505590900000 bohr = 3.971787657868 3.971787657868 3.971787657868 angstroms Fermi (or HOMO) energy (hartree) = 0.16649 Average Vxc (hartree)= -0.29189 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 11, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.23521 -0.19957 -0.14174 -0.06712 0.02487 0.09809 0.19998 0.25360 0.28381 0.33167 0.33866 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00002 2.07761 0.03374 0.00312 0.00020 0.00000 0.00000 kpt# 2, nband= 11, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.15022 -0.11510 -0.05804 0.01543 0.01545 0.05016 0.10147 0.11181 0.16912 0.18659 0.26528 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00085 2.09228 2.13297 0.73195 0.19594 0.00135 kpt# 3, nband= 11, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.19252 -0.15714 -0.09969 -0.02554 0.06589 0.13487 0.13752 0.16833 0.22216 0.24261 0.29397 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00548 1.99638 1.94066 0.76396 0.00170 0.00494 0.00006 kpt# 4, nband= 11, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.06746 -0.06600 -0.03523 -0.02873 0.02256 0.02630 0.09221 0.10210 0.17638 0.20269 0.24383 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00001 2.00003 2.05449 2.09505 0.46392 0.02020 0.00479 kpt# 5, nband= 11, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.10833 -0.07345 -0.01678 0.05427 0.05611 0.08865 0.14066 0.15015 0.20813 0.22358 0.22607 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00143 2.00179 2.04266 1.86146 1.54169 0.00501 0.00225 0.00318 kpt# 6, nband= 11, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.01315 0.01445 0.04483 0.05075 0.10051 0.10587 0.17064 0.17797 0.18359 0.18639 0.21420 occupation numbers for kpt# 6 2.00000 2.00000 2.00042 2.00091 2.08808 2.11139 0.67158 0.41341 0.26042 0.19985 0.00011 ,Min el dens= 2.0806E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.7833 , next min= 2.1315E-04 el/bohr^3 at reduced coord. 0.5000 0.4167 0.7833 ,Max el dens= 3.4565E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.5500 , next max= 3.4565E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.5500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 4.18544808789477E+00 Hartree energy = 8.09478756991355E+00 XC energy = -3.95230701284994E+00 Ewald energy = -3.80934184025055E+00 PspCore energy = 1.38160115627707E-01 Loc. psp. energy= -1.73847004184159E+01 NL psp energy= 2.27682428899825E+00 >>>>> Internal E= -1.04511292090821E+01 -kT*entropy = -2.51296738078606E-03 >>>>>>>>> Etotal= -1.04536421764629E+01 Other information on the energy : Total energy(eV)= -2.84458076689149E+02 ; Band energy (Ha)= 1.1819235280E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19367772E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19367772E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.44231427E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9056E+00 GPa] - sigma(1 1)= 3.51192064E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.51192064E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.30697381E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000 R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000 R(3)= 0.0000000 0.0000000 30.0223636 G(3)= 0.0000000 0.0000000 0.0333085 Unit cell volume ucvol= 8.4563834E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 72 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 1.47210198E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 578 for ikpt= 1 P newkpt: treating 12 bands with npw= 592 for ikpt= 2 P newkpt: treating 12 bands with npw= 580 for ikpt= 3 P newkpt: treating 12 bands with npw= 608 for ikpt= 4 P newkpt: treating 12 bands with npw= 600 for ikpt= 5 P newkpt: treating 12 bands with npw= 600 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 592.250 592.152 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -12.368633306264 -1.237E+01 9.404E-03 1.262E+03 1.599E-02 1.599E-02 ETOT 2 -12.532551771754 -1.639E-01 1.327E-04 1.625E+02 1.849E-02 2.721E-03 ETOT 3 -12.554563040147 -2.201E-02 1.330E-04 9.441E-01 2.236E-03 2.257E-03 ETOT 4 -12.555247372844 -6.843E-04 6.557E-06 1.799E-01 8.291E-04 3.086E-03 ETOT 5 -12.555277634340 -3.026E-05 3.231E-06 4.598E-02 7.075E-05 3.015E-03 ETOT 6 -12.555283119758 -5.485E-06 3.031E-07 3.171E-03 4.352E-05 3.059E-03 ETOT 7 -12.555285080915 -1.961E-06 2.020E-07 1.255E-04 1.788E-05 3.054E-03 ETOT 8 -12.555285304021 -2.231E-07 2.575E-08 4.416E-06 9.544E-06 3.055E-03 ETOT 9 -12.555285306552 -2.531E-09 1.465E-08 4.479E-07 2.699E-07 3.054E-03 At SCF step 9, etot is converged : for the second time, diff in etot= 2.531E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.08532253E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08532253E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.66353654E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.3676E-10; max= 1.4654E-08 0.0000 0.1250 0.0000 1 2.03707E-11 kpt; spin; max resid(k); each band: 2.25E-13 7.82E-13 2.04E-12 2.72E-12 1.10E-12 2.90E-12 1.89E-11 1.13E-12 8.40E-13 2.04E-11 1.10E-11 1.99E-12 0.0000 0.3750 0.0000 1 4.00499E-12 kpt; spin; max resid(k); each band: 3.19E-13 1.41E-12 1.96E-12 2.72E-12 1.48E-12 1.08E-12 8.09E-13 1.43E-12 4.00E-12 1.40E-12 2.72E-12 3.02E-12 0.1250 0.2500 0.0000 1 4.81877E-12 kpt; spin; max resid(k); each band: 3.30E-13 8.32E-13 2.04E-12 2.88E-12 1.42E-12 3.41E-12 1.64E-12 1.38E-12 1.07E-12 1.47E-12 4.82E-12 3.08E-12 0.1250 0.5000 0.0000 1 1.06630E-11 kpt; spin; max resid(k); each band: 1.12E-12 1.12E-12 1.10E-12 1.10E-12 1.64E-12 1.64E-12 2.05E-12 2.05E-12 2.20E-12 2.20E-12 1.07E-11 1.07E-11 0.2500 0.3750 0.0000 1 1.46536E-08 kpt; spin; max resid(k); each band: 2.49E-13 6.44E-13 1.67E-12 2.01E-12 1.02E-12 1.09E-12 9.85E-13 1.13E-12 6.92E-12 1.72E-12 2.54E-11 1.47E-08 0.3750 0.5000 0.0000 1 1.99444E-09 kpt; spin; max resid(k); each band: 1.99E-13 1.99E-13 4.53E-13 4.54E-13 9.02E-13 9.02E-13 1.42E-12 1.45E-12 2.50E-11 4.49E-11 1.32E-10 1.99E-09 reduced coordinates (array xred) for 6 atoms 0.000000000000 0.000000000000 0.000000000000 -0.500000000000 0.500000000000 0.125000000000 0.000000000000 0.000000000000 0.250000000000 -0.500000000000 0.500000000000 0.375000000000 0.000000000000 0.000000000000 0.500000000000 -0.500000000000 0.500000000000 0.625000000000 rms dE/dt= 3.6697E-02; max dE/dt= 9.1701E-02; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.091701047045 2 0.000000000000 0.000000000000 -0.032252727113 3 0.000000000000 0.000000000000 0.051675746451 4 0.000000000000 0.000000000000 -0.051675746451 5 0.000000000000 0.000000000000 0.032252727113 6 0.000000000000 0.000000000000 -0.091701047045 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 3.97178765786786 4 0.00000000000000 1.98589382893393 5.95768148680179 5 0.00000000000000 0.00000000000000 7.94357531573572 6 0.00000000000000 1.98589382893393 9.92946914466966 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00305442463714 2 0.00000000000000 0.00000000000000 0.00107429007064 3 0.00000000000000 0.00000000000000 -0.00172124177627 4 0.00000000000000 0.00000000000000 0.00172124177627 5 0.00000000000000 0.00000000000000 -0.00107429007064 6 0.00000000000000 0.00000000000000 0.00305442463714 frms,max,avg= 1.2223058E-03 3.0544246E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.15706481974510 2 0.00000000000000 0.00000000000000 0.05524221296777 3 0.00000000000000 0.00000000000000 -0.08850980510047 4 0.00000000000000 0.00000000000000 0.08850980510047 5 0.00000000000000 0.00000000000000 -0.05524221296777 6 0.00000000000000 0.00000000000000 0.15706481974510 frms,max,avg= 6.2853485E-02 1.5706482E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505590900000 7.505590900000 7.505590900000 bohr = 3.971787657868 3.971787657868 3.971787657868 angstroms Fermi (or HOMO) energy (hartree) = 0.18163 Average Vxc (hartree)= -0.29978 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 12, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.22346 -0.19801 -0.15652 -0.10023 -0.03282 0.05179 0.10327 0.21929 0.26608 0.26961 0.28982 0.32581 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00013 2.04107 0.01471 0.00360 0.00296 0.00056 0.00000 kpt# 2, nband= 12, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.13841 -0.11334 -0.07245 -0.01702 0.02738 0.04698 0.05476 0.09179 0.13409 0.14547 0.18355 0.21219 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00006 2.00020 2.01598 2.14112 2.06859 0.76085 0.05430 kpt# 3, nband= 12, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.18073 -0.15547 -0.11430 -0.05840 0.00860 0.09243 0.14300 0.14710 0.17065 0.20964 0.25967 0.26311 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.01695 2.09648 2.04598 1.32037 0.07820 0.00469 0.00414 kpt# 4, nband= 12, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.05490 -0.05490 -0.03028 -0.03028 0.01048 0.01048 0.06515 0.06515 0.13082 0.13082 0.21360 0.21360 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00083 2.00083 2.14082 2.14082 0.04358 0.04358 kpt# 5, nband= 12, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.09649 -0.07159 -0.03100 0.02403 0.06622 0.08646 0.09446 0.12998 0.17325 0.18317 0.22286 0.23831 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00095 2.00961 2.02030 2.13972 1.20728 0.77665 0.00572 0.00209 kpt# 6, nband= 12, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.02572 0.02572 0.04981 0.04981 0.08965 0.08965 0.14347 0.14347 0.19687 0.19687 0.20609 0.20609 occupation numbers for kpt# 6 2.00000 2.00000 2.00010 2.00010 2.01310 2.01310 2.09174 2.09174 0.30652 0.30652 0.12210 0.12210 ,Min el dens= 3.7932E-04 el/bohr^3 at reduced coord. 0.0000 0.0000 0.8056 , next min= 3.7932E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.8194 ,Max el dens= 3.4692E-02 el/bohr^3 at reduced coord. 0.5000 0.8333 0.6111 , next max= 3.4692E-02 el/bohr^3 at reduced coord. 0.8333 0.5000 0.6111 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.04813474228498E+00 Hartree energy = 1.03661489713577E+01 XC energy = -4.76449286499099E+00 Ewald energy = -4.18136889917542E+00 PspCore energy = 1.74081745690910E-01 Loc. psp. energy= -2.19286958227967E+01 NL psp energy= 2.72932047864304E+00 >>>>> Internal E= -1.25568716489864E+01 -kT*entropy = 1.58634243478646E-03 >>>>>>>>> Etotal= -1.25552853065516E+01 Other information on the energy : Total energy(eV)= -3.41646695983777E+02 ; Band energy (Ha)= 3.7379155641E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.08532253E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08532253E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.66353654E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9656E+00 GPa] - sigma(1 1)= 3.19312870E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.19312870E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.89429283E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000 R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000 R(3)= 0.0000000 0.0000000 33.7751591 G(3)= 0.0000000 0.0000000 0.0296076 Unit cell volume ucvol= 9.5134313E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 80 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055 2.00369436E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 15 bands with npw= 644 for ikpt= 1 P newkpt: treating 15 bands with npw= 672 for ikpt= 2 P newkpt: treating 15 bands with npw= 656 for ikpt= 3 P newkpt: treating 15 bands with npw= 668 for ikpt= 4 P newkpt: treating 15 bands with npw= 678 for ikpt= 5 P newkpt: treating 15 bands with npw= 684 for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 667.000 666.875 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -14.412293801776 -1.441E+01 5.923E-03 2.022E+03 1.894E-02 1.894E-02 ETOT 2 -14.638798468386 -2.265E-01 1.737E-04 1.165E+02 2.231E-02 3.378E-03 ETOT 3 -14.651899832411 -1.310E-02 1.195E-04 9.420E-01 1.449E-03 2.719E-03 ETOT 4 -14.652400758655 -5.009E-04 5.679E-05 1.051E-02 4.371E-04 3.156E-03 ETOT 5 -14.652404348392 -3.590E-06 4.299E-05 1.369E-02 3.955E-05 3.196E-03 ETOT 6 -14.652412016381 -7.668E-06 1.822E-05 1.452E-03 1.299E-04 3.175E-03 ETOT 7 -14.652412583901 -5.675E-07 1.134E-05 1.303E-05 1.467E-05 3.167E-03 ETOT 8 -14.652412620859 -3.696E-08 4.627E-06 4.252E-07 7.855E-07 3.168E-03 At SCF step 8, etot is converged : for the second time, diff in etot= 3.696E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.06488325E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06488325E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.87807444E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.7853E-08; max= 4.6269E-06 0.0000 0.1250 0.0000 1 3.24678E-11 kpt; spin; max resid(k); each band: 6.87E-12 8.41E-12 6.41E-12 1.25E-11 1.71E-11 3.25E-11 1.78E-11 1.23E-11 2.71E-11 6.44E-12 1.18E-11 2.14E-11 5.39E-12 2.13E-11 7.32E-12 0.0000 0.3750 0.0000 1 7.19192E-11 kpt; spin; max resid(k); each band: 6.26E-12 9.08E-12 8.45E-12 6.60E-12 1.87E-11 7.78E-12 7.41E-12 1.75E-11 9.55E-12 6.41E-12 1.55E-11 2.34E-12 1.77E-11 6.53E-12 7.19E-11 0.1250 0.2500 0.0000 1 5.57893E-07 kpt; spin; max resid(k); each band: 6.88E-12 7.46E-12 7.64E-12 5.71E-12 1.82E-11 1.61E-11 1.95E-11 8.45E-12 1.36E-11 5.30E-12 7.29E-12 5.47E-12 2.40E-11 8.30E-12 5.58E-07 0.1250 0.5000 0.0000 1 4.38469E-11 kpt; spin; max resid(k); each band: 1.24E-11 3.54E-12 1.82E-11 1.14E-12 1.30E-11 3.17E-12 9.79E-13 1.17E-11 8.40E-12 3.21E-12 3.00E-11 1.46E-12 2.03E-11 2.81E-12 4.38E-11 0.2500 0.3750 0.0000 1 2.05383E-08 kpt; spin; max resid(k); each band: 5.84E-12 8.06E-12 7.97E-12 6.66E-12 3.14E-12 5.97E-12 4.19E-12 2.01E-11 6.49E-12 5.36E-12 1.93E-11 2.08E-12 2.97E-11 3.27E-11 2.05E-08 0.3750 0.5000 0.0000 1 4.62689E-06 kpt; spin; max resid(k); each band: 4.45E-12 3.53E-12 1.32E-11 1.21E-12 6.21E-12 2.92E-12 1.71E-12 3.27E-12 5.08E-12 2.61E-12 1.47E-11 5.44E-12 3.80E-11 4.01E-10 4.63E-06 reduced coordinates (array xred) for 7 atoms 0.000000000000 0.000000000000 0.000000000000 -0.500000000000 0.500000000000 0.111111111111 0.000000000000 0.000000000000 0.222222222222 -0.500000000000 0.500000000000 0.333333333333 0.000000000000 0.000000000000 0.444444444444 -0.500000000000 0.500000000000 0.555555555556 0.000000000000 0.000000000000 0.666666666667 rms dE/dt= 3.4596E-02; max dE/dt= 1.0700E-01; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.107000981761 2 0.000000000000 0.000000000000 -0.024839805960 3 0.000000000000 0.000000000000 -0.022385077501 4 0.000000000000 0.000000000000 0.000000000000 5 0.000000000000 0.000000000000 0.022385077501 6 0.000000000000 0.000000000000 0.024839805960 7 0.000000000000 0.000000000000 -0.107000981761 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 1.98589382893393 1.98589382893393 3 0.00000000000000 0.00000000000000 3.97178765786786 4 0.00000000000000 1.98589382893393 5.95768148680179 5 0.00000000000000 0.00000000000000 7.94357531573573 6 0.00000000000000 1.98589382893393 9.92946914466965 7 0.00000000000000 0.00000000000000 11.91536297360358 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00316803783521 2 0.00000000000000 0.00000000000000 0.00073544600998 3 0.00000000000000 0.00000000000000 0.00066276749336 4 0.00000000000000 0.00000000000000 0.00000000000000 5 0.00000000000000 0.00000000000000 -0.00066276749336 6 0.00000000000000 0.00000000000000 -0.00073544600998 7 0.00000000000000 0.00000000000000 0.00316803783521 frms,max,avg= 1.0243049E-03 3.1680378E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.16290704490889 2 0.00000000000000 0.00000000000000 0.03781815193131 3 0.00000000000000 0.00000000000000 0.03408087258438 4 0.00000000000000 0.00000000000000 0.00000000000000 5 0.00000000000000 0.00000000000000 -0.03408087258438 6 0.00000000000000 0.00000000000000 -0.03781815193131 7 0.00000000000000 0.00000000000000 0.16290704490889 frms,max,avg= 5.2671872E-02 1.6290704E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505590900000 7.505590900000 7.505590900000 bohr = 3.971787657868 3.971787657868 3.971787657868 angstroms Fermi (or HOMO) energy (hartree) = 0.19373 Average Vxc (hartree)= -0.30489 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 15, wtk= 0.12500, kpt= 0.0000 0.1250 0.0000 (reduced coord) -0.21252 -0.19356 -0.16240 -0.11901 -0.06680 -0.00371 0.06784 0.11879 0.20714 0.27658 0.28848 0.30805 0.31945 0.32974 0.36207 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00023 2.05215 0.35632 0.00389 0.00186 0.00029 0.00007 0.00002 0.00000 kpt# 2, nband= 15, wtk= 0.12500, kpt= 0.0000 0.3750 0.0000 (reduced coord) -0.12745 -0.10878 -0.07809 -0.03532 0.01599 0.03843 0.05599 0.07933 0.08683 0.12846 0.14926 0.18010 0.19704 0.24162 0.28781 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00004 2.00108 2.00270 2.09118 2.13434 1.43256 0.70491 0.00009 0.00196 kpt# 3, nband= 15, wtk= 0.25000, kpt= 0.1250 0.2500 0.0000 (reduced coord) -0.16979 -0.15097 -0.12006 -0.07696 -0.02511 0.03749 0.10839 0.15804 0.15829 0.17562 0.20483 0.24602 0.24864 0.29605 0.33111 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.02373 2.06247 2.05909 1.60987 0.42545 0.00053 0.00141 0.00099 0.00001 kpt# 4, nband= 15, wtk= 0.12500, kpt= 0.1250 0.5000 0.0000 (reduced coord) -0.04419 -0.04355 -0.02664 -0.02436 0.00165 0.00811 0.04440 0.05020 0.09553 0.10073 0.15450 0.16476 0.21994 0.24399 0.26680 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00001 2.00706 2.01189 2.10217 1.94071 0.09884 0.00010 0.00520 kpt# 5, nband= 15, wtk= 0.25000, kpt= 0.2500 0.3750 0.0000 (reduced coord) -0.08553 -0.06698 -0.03652 0.00592 0.05684 0.07734 0.09468 0.11972 0.12521 0.16634 0.18856 0.21717 0.23647 0.24920 0.26710 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 2.00004 2.00084 2.00646 2.05545 2.07711 1.90276 1.06576 0.13748 0.00342 0.00162 0.00519 kpt# 6, nband= 15, wtk= 0.12500, kpt= 0.3750 0.5000 0.0000 (reduced coord) 0.03648 0.03704 0.05372 0.05573 0.08143 0.08742 0.12258 0.12955 0.17411 0.17747 0.20743 0.20879 0.22032 0.22563 0.23722 occupation numbers for kpt# 6 2.00000 2.00000 2.00003 2.00004 2.00141 2.00290 2.06630 2.09597 1.66502 1.53882 0.34825 0.31136 0.09424 0.04408 0.00254 ,Min el dens= 2.5022E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.8375 , next min= 2.5528E-04 el/bohr^3 at reduced coord. 0.5000 0.4167 0.8375 ,Max el dens= 3.4744E-02 el/bohr^3 at reduced coord. 0.0000 0.6667 0.6500 , next max= 3.4744E-02 el/bohr^3 at reduced coord. 0.0000 0.3333 0.6500 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 5.93104094382472E+00 Hartree energy = 1.27141117634677E+01 XC energy = -5.57990465232930E+00 Ewald energy = -4.52345518556103E+00 PspCore energy = 2.10617420712460E-01 Loc. psp. energy= -2.65842753953069E+01 NL psp energy= 3.18094850563261E+00 >>>>> Internal E= -1.46509165995597E+01 -kT*entropy = -1.49602129900209E-03 >>>>>>>>> Etotal= -1.46524126208587E+01 Other information on the energy : Total energy(eV)= -3.98712433678840E+02 ; Band energy (Ha)= 6.8629888880E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.06488325E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.06488325E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.87807444E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.7083E+00 GPa] - sigma(1 1)= 3.13299429E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.13299429E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.14096874E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr amu 2.69815390E+01 ecut 6.00000000E+00 Hartree etotal1 -1.0453642176E+01 etotal2 -1.2555285307E+01 etotal3 -1.4652412621E+01 fcart1 0.0000000000E+00 0.0000000000E+00 -2.2644259431E-03 0.0000000000E+00 0.0000000000E+00 -1.0712495998E-03 0.0000000000E+00 0.0000000000E+00 -3.8836460632E-20 0.0000000000E+00 0.0000000000E+00 1.0712495998E-03 0.0000000000E+00 0.0000000000E+00 2.2644259431E-03 fcart2 0.0000000000E+00 0.0000000000E+00 -3.0544246371E-03 0.0000000000E+00 0.0000000000E+00 1.0742900706E-03 0.0000000000E+00 0.0000000000E+00 -1.7212417763E-03 0.0000000000E+00 0.0000000000E+00 1.7212417763E-03 0.0000000000E+00 0.0000000000E+00 -1.0742900706E-03 0.0000000000E+00 0.0000000000E+00 3.0544246371E-03 fcart3 0.0000000000E+00 0.0000000000E+00 -3.1680378352E-03 0.0000000000E+00 0.0000000000E+00 7.3544600998E-04 0.0000000000E+00 0.0000000000E+00 6.6276749336E-04 0.0000000000E+00 0.0000000000E+00 1.2614740679E-20 0.0000000000E+00 0.0000000000E+00 -6.6276749336E-04 0.0000000000E+00 0.0000000000E+00 -7.3544600998E-04 0.0000000000E+00 0.0000000000E+00 3.1680378352E-03 iprcel 45 jdtset 1 2 3 kpt 0.00000000E+00 1.25000000E-01 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.00000000E+00 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 3.75000000E-01 5.00000000E-01 0.00000000E+00 kptrlen 3.00223636E+01 kptopt 1 kptrlatt 4 -4 0 4 4 0 0 0 1 P mkmem 6 natom1 5 natom2 6 natom3 7 nband1 11 nband2 12 nband3 15 ndtset 3 ngfft1 12 12 60 ngfft2 12 12 72 ngfft3 12 12 80 nkpt 6 nstep 10 nsym 16 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 2.000020 2.077612 0.033738 0.003116 0.000202 0.000000 0.000000 2.000000 2.000000 2.000000 2.000004 2.000004 2.000846 2.092279 2.132971 0.731947 0.195941 0.001345 2.000000 2.000000 2.000000 2.000000 2.005485 1.996381 1.940663 0.763964 0.001698 0.004939 0.000056 2.000000 2.000000 2.000000 2.000000 2.000014 2.000026 2.054490 2.095051 0.463917 0.020196 0.004787 2.000000 2.000000 2.000000 2.001427 2.001789 2.042657 1.861457 1.541694 0.005014 0.002251 0.003180 2.000003 2.000003 2.000415 2.000913 2.088077 2.111386 0.671584 0.413408 0.260423 0.199851 0.000114 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000129 2.041075 0.014711 0.003602 0.002960 0.000556 0.000005 2.000000 2.000000 2.000000 2.000000 2.000002 2.000062 2.000199 2.015984 2.141123 2.068592 0.760854 0.054303 2.000000 2.000000 2.000000 2.000000 2.000000 2.016948 2.096484 2.045982 1.320366 0.078198 0.004689 0.004137 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000830 2.000830 2.140821 2.140821 0.043578 0.043578 2.000000 2.000000 2.000000 2.000001 2.000954 2.009612 2.020301 2.139720 1.207280 0.776650 0.005718 0.002092 2.000002 2.000002 2.000096 2.000096 2.013104 2.013104 2.091740 2.091740 0.306517 0.306517 0.122100 0.122100 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000229 2.052155 0.356317 0.003894 0.001863 0.000287 0.000071 0.000017 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000002 2.000038 2.001085 2.002704 2.091181 2.134341 1.432558 0.704907 0.000087 0.001959 2.000000 2.000000 2.000000 2.000000 2.000000 2.000002 2.023727 2.062470 2.059090 1.609872 0.425445 0.000531 0.001409 0.000985 0.000014 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000006 2.000015 2.007062 2.011887 2.102172 1.940708 0.098836 0.000098 0.005203 2.000000 2.000000 2.000000 2.000000 2.000044 2.000839 2.006464 2.055452 2.077113 1.902756 1.065759 0.137481 0.003423 0.001620 0.005186 2.000001 2.000001 2.000027 2.000037 2.001412 2.002898 2.066301 2.095970 1.665020 1.538825 0.348246 0.311357 0.094237 0.044084 0.002540 occopt 4 rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5000000000E+00 rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 rprim3 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 4.5000000000E+00 shiftk -5.00000000E-01 5.00000000E-01 0.00000000E+00 spgroup1 123 spgroup2 129 spgroup3 123 strten1 1.1936777185E-04 1.1936777185E-04 -4.4423142713E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.0853225277E-04 1.0853225277E-04 -1.6635365377E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 1.0648832537E-04 1.0648832537E-04 -3.8780744405E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.3750000 0.5000000 0.5000000 -0.3750000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat1 1 1 1 1 1 typat2 1 1 1 1 1 1 typat3 1 1 1 1 1 1 1 wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 0.0000000000E+00 1.9858938289E+00 9.9294691447E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.9858938289E+00 1.9858938289E+00 0.0000000000E+00 0.0000000000E+00 3.9717876579E+00 0.0000000000E+00 1.9858938289E+00 5.9576814868E+00 0.0000000000E+00 0.0000000000E+00 7.9435753157E+00 0.0000000000E+00 1.9858938289E+00 9.9294691447E+00 0.0000000000E+00 0.0000000000E+00 1.1915362974E+01 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 0.0000000000E+00 3.7527954500E+00 1.8763977250E+01 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.7527954500E+00 3.7527954500E+00 0.0000000000E+00 0.0000000000E+00 7.5055909000E+00 0.0000000000E+00 3.7527954500E+00 1.1258386350E+01 0.0000000000E+00 0.0000000000E+00 1.5011181800E+01 0.0000000000E+00 3.7527954500E+00 1.8763977250E+01 0.0000000000E+00 0.0000000000E+00 2.2516772700E+01 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.4285714286E-01 0.0000000000E+00 0.0000000000E+00 2.8571428571E-01 -5.0000000000E-01 5.0000000000E-01 4.2857142857E-01 0.0000000000E+00 0.0000000000E+00 5.7142857143E-01 xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.2500000000E-01 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 -5.0000000000E-01 5.0000000000E-01 3.7500000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 6.2500000000E-01 xred3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 5.0000000000E-01 1.1111111111E-01 0.0000000000E+00 0.0000000000E+00 2.2222222222E-01 -5.0000000000E-01 5.0000000000E-01 3.3333333333E-01 0.0000000000E+00 0.0000000000E+00 4.4444444444E-01 -5.0000000000E-01 5.0000000000E-01 5.5555555556E-01 0.0000000000E+00 0.0000000000E+00 6.6666666667E-01 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 61.5 1.02 0.017 - Total wall clock time (s,m,h): 61.6 1.03 0.017 - 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) 31.150 50.7 30.422 49.4 11688 - nonlop(apply) 6.130 10.0 6.546 10.6 11688 - projbd 6.000 9.8 6.217 10.1 18672 - fourwf(den) 2.770 4.5 2.822 4.6 1895 - nonlop(forces) 1.670 2.7 1.625 2.6 1896 - fourwf(r->G) 1.390 2.3 1.408 2.3 3148 - vtowfk(ssdiag) 1.210 2.0 1.239 2.0 -1 - dielmt 1.110 1.8 1.108 1.8 6 - getghc-other 0.990 1.6 0.959 1.6 -1 - invars2 0.640 1.0 0.636 1.0 3 - pspini 0.530 0.9 0.534 0.9 3 - timing timab 0.510 0.8 0.506 0.8 9 - fourwf(G->r) 0.390 0.6 0.308 0.5 528 - forces 0.320 0.5 0.314 0.5 25 - 52 others 2.660 4.3 2.625 4.3 - subtotal 57.470 93.5 57.269 93.0 ================================================================================ Calculation completed. .Delivered 2 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 61.5 wall= 61.6