.Version 7.8.2 of ABINIT .(sequential version, prepared for a i686_linux_gnu5.2 computer) .Copyright (C) 1998-2014 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.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Wed 6 Dec 2017. - ( at 15h57 ) - input file -> ../tgw111.in - output file -> tgw1_1.out - root for input files -> tgw1i - root for output files -> tgw1o 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 = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 6 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 3.168 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.272 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 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 40 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 3.815 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.803 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 17 mffmem = 1 P mgfft = 18 mkmem = 10 mpssoang= 3 mpw = 274 mqgrid = 3001 natom = 2 nfft = 5832 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 3.024 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.713 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 xclevel = 1 lmnmax = 2 lnmax = 2 mband = 30 mffmem = 1 P mgfft = 18 mkmem = 10 mpssoang= 3 mpw = 274 mqgrid = 3001 natom = 2 nfft = 5832 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 3.603 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.256 Mbytes ; DEN or POT disk file : 0.046 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.69815390E+01 bdgw4 4 5 diemac 1.20000000E+01 ecut1 8.00000000E+00 Hartree ecut2 8.00000000E+00 Hartree ecut3 7.56385066E+00 Hartree ecut4 7.56385066E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 3.59282906E+00 Hartree ecuteps4 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 0.00000000E+00 Hartree ecutsigx4 5.10559920E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 7.56385066E+00 Hartree ecutwfn4 7.56385066E+00 Hartree - fftalg 112 getden1 0 getden2 -1 getden3 0 getden4 0 getscr1 0 getscr2 0 getscr3 0 getscr4 -1 getwfk1 0 getwfk2 0 getwfk3 -1 getwfk4 -2 iscf1 7 iscf2 -2 iscf3 7 iscf4 7 jdtset 1 2 3 4 kpt -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 kptgw4 -1.25000000E-01 0.00000000E+00 0.00000000E+00 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 4.08680000E+01 P mkmem 10 natom 2 nband1 6 nband2 40 nband3 17 nband4 30 nbdbuf1 0 nbdbuf2 5 nbdbuf3 0 nbdbuf4 0 ndtset 4 ngfft1 20 20 20 ngfft2 20 20 20 ngfft3 18 18 18 ngfft4 18 18 18 nkpt 10 nkptgw1 0 nkptgw2 0 nkptgw3 0 nkptgw4 1 npweps1 0 npweps2 0 npweps3 89 npweps4 0 npwsigx1 0 npwsigx2 0 npwsigx3 0 npwsigx4 169 npwwfn1 0 npwwfn2 0 npwwfn3 283 npwwfn4 283 nsheps1 0 nsheps2 0 nsheps3 8 nsheps4 0 nshsigx1 0 nshsigx2 0 nshsigx3 0 nshsigx4 12 nstep 20 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ4 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 3 optdriver4 4 ppmfrq1 0.00000000E+00 Hartree ppmfrq2 0.00000000E+00 Hartree ppmfrq3 6.13713734E-01 Hartree ppmfrq4 0.00000000E+00 Hartree 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 tolvrs1 1.00000000E-10 tolvrs2 0.00000000E+00 tolvrs3 0.00000000E+00 tolvrs4 0.00000000E+00 tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-18 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 typat 1 1 wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+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 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) 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 ../../../Psps_for_tests/13al.pspnc - pspatm: opening atomic psp file ../../../Psps_for_tests/13al.pspnc - Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 - 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 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 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm: epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed 2.65863118E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 6 bands with npw= 295 for ikpt= 1 by node 0 P newkpt: treating 6 bands with npw= 283 for ikpt= 2 by node 0 P newkpt: treating 6 bands with npw= 292 for ikpt= 3 by node 0 P newkpt: treating 6 bands with npw= 289 for ikpt= 4 by node 0 P newkpt: treating 6 bands with npw= 292 for ikpt= 5 by node 0 P newkpt: treating 6 bands with npw= 286 for ikpt= 6 by node 0 P newkpt: treating 6 bands with npw= 291 for ikpt= 7 by node 0 P newkpt: treating 6 bands with npw= 286 for ikpt= 8 by node 0 P newkpt: treating 6 bands with npw= 295 for ikpt= 9 by node 0 P newkpt: treating 6 bands with npw= 287 for ikpt= 10 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 289.031 289.009 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -4.7464429153066 -4.746E+00 3.291E-03 8.989E-01 ETOT 2 -4.7478805318794 -1.438E-03 1.948E-05 3.713E-02 ETOT 3 -4.7479028317977 -2.230E-05 5.510E-05 1.921E-04 ETOT 4 -4.7479028949403 -6.314E-08 8.493E-06 3.141E-06 ETOT 5 -4.7479028963856 -1.445E-09 2.079E-05 3.671E-08 ETOT 6 -4.7479028964019 -1.625E-11 2.959E-06 8.553E-11 At SCF step 6 vres2 = 8.55E-11 < tolvrs= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.69049664E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.69049664E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -8.69049664E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.0811E-08; max= 2.9585E-06 -0.1250 -0.2500 0.0000 1 5.10426E-10 kpt; spin; max resid(k); each band: 2.09E-13 8.38E-14 6.44E-15 7.12E-14 1.85E-13 5.10E-10 -0.1250 0.5000 0.0000 1 3.85749E-09 kpt; spin; max resid(k); each band: 8.84E-14 1.23E-13 9.35E-14 2.97E-14 2.38E-13 3.86E-09 -0.2500 -0.3750 0.0000 1 2.54334E-13 kpt; spin; max resid(k); each band: 2.54E-13 7.62E-14 1.79E-13 5.19E-15 2.28E-13 1.81E-13 -0.1250 -0.3750 0.1250 1 1.30263E-12 kpt; spin; max resid(k); each band: 1.79E-13 2.21E-13 1.19E-13 1.39E-13 2.54E-13 1.30E-12 -0.1250 0.2500 0.0000 1 3.18564E-09 kpt; spin; max resid(k); each band: 9.17E-14 1.74E-13 8.97E-14 5.87E-15 1.10E-10 3.19E-09 -0.2500 0.3750 0.0000 1 4.17656E-08 kpt; spin; max resid(k); each band: 5.10E-14 2.19E-13 1.50E-13 3.75E-14 2.10E-13 4.18E-08 -0.3750 0.5000 0.0000 1 2.41897E-13 kpt; spin; max resid(k); each band: 2.42E-13 1.54E-13 1.34E-13 5.24E-15 2.40E-13 2.40E-13 -0.2500 0.5000 0.1250 1 4.99810E-13 kpt; spin; max resid(k); each band: 1.29E-13 1.45E-13 2.54E-13 1.50E-13 2.34E-13 5.00E-13 -0.1250 0.0000 0.0000 1 2.95853E-06 kpt; spin; max resid(k); each band: 1.20E-13 5.95E-14 1.56E-14 1.49E-14 2.96E-06 1.87E-14 -0.3750 0.0000 0.0000 1 4.07071E-08 kpt; spin; max resid(k); each band: 1.96E-13 2.68E-13 9.57E-15 6.79E-15 4.07E-08 1.26E-14 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 1.35165088504101 1.35165088504101 1.35165088504101 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 = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file tgw1o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.27552 Average Vxc (hartree)= -0.33910 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 6, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.13176 0.17021 0.22886 0.24258 0.33568 0.39939 kpt# 2, nband= 6, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.05573 0.02037 0.19910 0.22326 0.33125 0.39354 kpt# 3, nband= 6, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.08872 0.11940 0.17173 0.19237 0.29237 0.34003 kpt# 4, nband= 6, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.06920 0.07132 0.14872 0.20132 0.35234 0.38817 kpt# 5, nband= 6, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.11047 0.11321 0.19008 0.25996 0.37441 0.38632 kpt# 6, nband= 6, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.03521 0.03733 0.11618 0.20812 0.30802 0.45095 kpt# 7, nband= 6, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.02640 0.05007 0.13145 0.17347 0.26739 0.31456 kpt# 8, nband= 6, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.01373 0.04218 0.10399 0.15129 0.33279 0.40259 kpt# 9, nband= 6, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.15364 0.22705 0.27552 0.27552 0.37087 0.37442 kpt# 10, nband= 6, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.09051 0.05487 0.24628 0.24628 0.36027 0.36749 Total charge density [el/Bohr^3] , Maximum= 5.4700E-02 at reduced coord. 0.1000 0.1500 0.6500 ,Next maximum= 5.4700E-02 at reduced coord. 0.1500 0.1000 0.6500 , Minimum= 3.6132E-03 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 3.6132E-03 at reduced coord. 0.2500 0.2500 0.2500 , Integrated= 6.0000E+00 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.78126291069286E+00 Hartree energy = 1.50368344248516E-01 XC energy = -2.42084814500475E+00 Ewald energy = -4.74514851691068E+00 PspCore energy = 9.97121095210471E-03 Loc. psp. energy= -6.83493974507360E-01 NL psp energy= 1.15998527412746E+00 >>>>>>>>> Etotal= -4.74790289640186E+00 Other information on the energy : Total energy(eV)= -1.29197008243997E+02 ; Band energy (Ha)= 3.4739730400E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.69049664E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -8.69049664E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -8.69049664E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.5568E+01 GPa] - sigma(1 1)= -2.55683195E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.55683195E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.55683195E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 1 mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) 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 40 bands with npw= 295 for ikpt= 1 by node 0 P newkpt: treating 40 bands with npw= 283 for ikpt= 2 by node 0 P newkpt: treating 40 bands with npw= 292 for ikpt= 3 by node 0 P newkpt: treating 40 bands with npw= 289 for ikpt= 4 by node 0 P newkpt: treating 40 bands with npw= 292 for ikpt= 5 by node 0 P newkpt: treating 40 bands with npw= 286 for ikpt= 6 by node 0 P newkpt: treating 40 bands with npw= 291 for ikpt= 7 by node 0 P newkpt: treating 40 bands with npw= 286 for ikpt= 8 by node 0 P newkpt: treating 40 bands with npw= 295 for ikpt= 9 by node 0 P newkpt: treating 40 bands with npw= 287 for ikpt= 10 by node 0 ================================================================================ prteigrs : about to open file tgw1o_DS2_EIG Non-SCF case, kpt 1 ( -0.12500 -0.25000 0.00000), residuals and eigenvalues= 5.59E-20 4.73E-19 5.21E-20 5.41E-20 5.51E-19 9.34E-20 1.17E-19 2.78E-19 2.18E-19 2.00E-19 3.24E-19 3.18E-19 7.94E-19 9.95E-19 4.64E-19 4.25E-19 2.70E-19 1.58E-19 1.25E-19 9.43E-20 1.95E-19 6.50E-19 9.34E-20 3.85E-19 1.11E-19 1.84E-19 9.92E-19 3.93E-19 5.75E-19 9.53E-19 5.35E-19 7.11E-19 6.29E-19 4.54E-19 7.30E-19 4.81E-16 2.53E-15 7.68E-14 8.99E-12 2.43E-05 -1.3176E-01 1.7021E-01 2.2886E-01 2.4258E-01 3.3568E-01 3.9939E-01 4.2510E-01 4.3288E-01 5.2628E-01 5.8283E-01 6.1526E-01 6.7057E-01 7.0669E-01 7.5593E-01 8.9553E-01 9.2839E-01 9.3651E-01 1.0491E+00 1.0659E+00 1.1178E+00 1.2383E+00 1.2961E+00 1.3197E+00 1.3669E+00 1.4074E+00 1.4159E+00 1.4203E+00 1.4609E+00 1.4893E+00 1.5055E+00 1.5212E+00 1.5687E+00 1.6019E+00 1.6367E+00 1.6377E+00 1.7012E+00 1.7105E+00 1.7337E+00 1.7532E+00 1.8370E+00 prteigrs : nnsclo,ikpt= 20 1 max resid (incl. the buffer)= 2.42518E-05 Non-SCF case, kpt 2 ( -0.12500 0.50000 0.00000), residuals and eigenvalues= 6.22E-20 6.35E-20 1.91E-20 2.64E-19 8.44E-19 3.80E-20 8.84E-20 4.97E-20 2.98E-20 6.03E-19 5.93E-19 7.10E-20 1.79E-19 3.23E-19 7.78E-20 3.88E-19 5.52E-20 8.38E-19 1.58E-19 7.42E-19 2.86E-19 1.87E-19 2.59E-19 1.76E-19 6.40E-19 9.85E-20 8.42E-20 9.14E-20 5.29E-19 2.09E-19 4.75E-19 3.47E-19 3.69E-19 6.06E-19 2.00E-19 2.49E-18 1.50E-15 2.70E-10 1.50E-06 1.25E-05 -5.5729E-02 2.0373E-02 1.9910E-01 2.2326E-01 3.3125E-01 3.9354E-01 4.0545E-01 5.2239E-01 5.5204E-01 6.2111E-01 6.8855E-01 6.9630E-01 7.5424E-01 8.6202E-01 9.3369E-01 9.5216E-01 9.8863E-01 1.0278E+00 1.0738E+00 1.0777E+00 1.1615E+00 1.1842E+00 1.1914E+00 1.2889E+00 1.2897E+00 1.3019E+00 1.3541E+00 1.3571E+00 1.4407E+00 1.4645E+00 1.4830E+00 1.5089E+00 1.5607E+00 1.6119E+00 1.6525E+00 1.6790E+00 1.7338E+00 1.8096E+00 1.8765E+00 1.8771E+00 prteigrs : nnsclo,ikpt= 20 2 max resid (incl. the buffer)= 1.25481E-05 Non-SCF case, kpt 3 ( -0.25000 -0.37500 0.00000), residuals and eigenvalues= 6.67E-19 7.69E-19 2.11E-20 7.87E-19 6.04E-20 4.57E-20 3.40E-19 6.33E-20 7.74E-20 3.71E-19 6.93E-20 6.74E-20 6.71E-19 1.53E-19 3.82E-20 8.04E-20 7.36E-19 6.74E-20 5.08E-19 5.05E-19 1.31E-19 2.94E-19 5.83E-19 4.88E-19 4.93E-19 5.24E-19 1.97E-19 2.98E-19 7.16E-19 7.81E-19 3.50E-19 5.92E-19 6.23E-19 5.75E-19 5.49E-19 8.40E-19 1.74E-15 7.12E-11 1.46E-07 4.79E-05 -8.8717E-02 1.1940E-01 1.7173E-01 1.9237E-01 2.9237E-01 3.4003E-01 4.9324E-01 5.0674E-01 6.0373E-01 6.6084E-01 7.1040E-01 7.3772E-01 7.5727E-01 7.9988E-01 8.0463E-01 8.5410E-01 9.2714E-01 1.0297E+00 1.0743E+00 1.1238E+00 1.1611E+00 1.2212E+00 1.2274E+00 1.2549E+00 1.3238E+00 1.3316E+00 1.3676E+00 1.4636E+00 1.4701E+00 1.5427E+00 1.5466E+00 1.5946E+00 1.5983E+00 1.6123E+00 1.6634E+00 1.6774E+00 1.7123E+00 1.7694E+00 1.8004E+00 1.8378E+00 prteigrs : nnsclo,ikpt= 20 3 max resid (incl. the buffer)= 4.78916E-05 Non-SCF case, kpt 4 ( -0.12500 -0.37500 0.12500), residuals and eigenvalues= 8.94E-20 7.41E-19 1.85E-19 8.13E-19 5.18E-20 4.46E-20 2.99E-20 5.36E-20 1.84E-19 2.95E-19 4.62E-19 8.90E-20 7.42E-20 6.23E-20 1.83E-19 4.03E-19 8.29E-19 5.37E-19 5.22E-19 3.74E-19 9.25E-19 7.40E-20 2.00E-19 1.46E-19 5.31E-19 1.21E-19 4.00E-19 4.36E-19 1.13E-19 3.99E-19 3.66E-19 4.55E-19 4.44E-19 8.52E-19 1.95E-19 1.99E-17 2.92E-15 3.14E-13 1.12E-10 2.37E-06 -6.9202E-02 7.1324E-02 1.4872E-01 2.0132E-01 3.5234E-01 3.8817E-01 4.3611E-01 4.9049E-01 5.8674E-01 6.1657E-01 6.7394E-01 7.5859E-01 7.9762E-01 8.0676E-01 8.7475E-01 9.5375E-01 9.6521E-01 1.0014E+00 1.0635E+00 1.1018E+00 1.1607E+00 1.1679E+00 1.1874E+00 1.2440E+00 1.3020E+00 1.3247E+00 1.3807E+00 1.4237E+00 1.4308E+00 1.4607E+00 1.4949E+00 1.5363E+00 1.5978E+00 1.6609E+00 1.6751E+00 1.7015E+00 1.7423E+00 1.7687E+00 1.7924E+00 1.8542E+00 prteigrs : nnsclo,ikpt= 20 4 max resid (incl. the buffer)= 2.36944E-06 Non-SCF case, kpt 5 ( -0.12500 0.25000 0.00000), residuals and eigenvalues= 1.36E-19 2.79E-20 4.81E-19 3.63E-20 4.95E-20 2.83E-20 1.26E-19 2.41E-19 1.54E-19 1.04E-19 6.41E-19 6.13E-19 3.48E-20 2.55E-20 3.43E-19 5.29E-19 5.94E-19 1.95E-19 3.69E-19 1.60E-19 6.56E-19 1.47E-19 4.58E-19 6.95E-19 6.39E-20 1.09E-19 1.10E-19 1.79E-19 2.64E-19 2.58E-19 2.14E-19 4.68E-19 4.79E-19 5.60E-19 6.17E-19 9.10E-19 5.43E-19 3.90E-17 1.19E-13 1.84E-07 -1.1047E-01 1.1321E-01 1.9008E-01 2.5995E-01 3.7441E-01 3.8632E-01 4.0473E-01 4.6120E-01 4.9637E-01 5.8827E-01 6.6505E-01 7.2171E-01 7.6174E-01 7.9607E-01 8.5502E-01 9.2498E-01 9.5089E-01 1.0177E+00 1.0705E+00 1.1157E+00 1.2323E+00 1.2547E+00 1.2649E+00 1.3285E+00 1.3525E+00 1.3791E+00 1.3961E+00 1.4280E+00 1.4611E+00 1.5164E+00 1.5182E+00 1.5825E+00 1.6148E+00 1.6222E+00 1.6484E+00 1.6490E+00 1.6582E+00 1.7144E+00 1.7539E+00 1.7910E+00 prteigrs : nnsclo,ikpt= 20 5 max resid (incl. the buffer)= 1.83745E-07 Non-SCF case, kpt 6 ( -0.25000 0.37500 0.00000), residuals and eigenvalues= 5.91E-19 1.96E-19 1.28E-19 8.01E-19 3.44E-19 4.23E-20 2.94E-20 1.17E-19 4.17E-20 1.55E-19 1.28E-19 9.49E-20 2.07E-19 2.32E-19 7.60E-19 3.77E-20 4.04E-20 7.38E-20 1.63E-19 6.94E-19 7.26E-19 7.57E-20 2.57E-19 1.87E-19 8.21E-20 3.74E-19 8.33E-20 4.59E-19 5.74E-19 5.97E-19 5.67E-19 6.08E-19 7.46E-19 8.07E-19 6.37E-19 1.02E-18 1.37E-10 6.18E-10 3.46E-09 3.73E-05 -3.5207E-02 3.7334E-02 1.1618E-01 2.0812E-01 3.0802E-01 4.5095E-01 4.6212E-01 5.3161E-01 5.3271E-01 5.7830E-01 6.8582E-01 7.9986E-01 8.1310E-01 8.7055E-01 9.0524E-01 9.4794E-01 9.7403E-01 1.0106E+00 1.0357E+00 1.0591E+00 1.1352E+00 1.1698E+00 1.1770E+00 1.1984E+00 1.2504E+00 1.2956E+00 1.3370E+00 1.3595E+00 1.4438E+00 1.4963E+00 1.5122E+00 1.5591E+00 1.5944E+00 1.6181E+00 1.6410E+00 1.7008E+00 1.7993E+00 1.8192E+00 1.8240E+00 1.8776E+00 prteigrs : nnsclo,ikpt= 20 6 max resid (incl. the buffer)= 3.72587E-05 Non-SCF case, kpt 7 ( -0.37500 0.50000 0.00000), residuals and eigenvalues= 5.27E-19 9.22E-20 2.05E-19 9.05E-19 3.16E-20 5.23E-20 2.28E-19 9.31E-19 2.32E-19 5.13E-19 7.32E-19 1.51E-19 4.07E-19 1.19E-19 2.38E-19 2.09E-19 4.24E-19 4.36E-20 1.58E-19 5.89E-20 1.97E-19 1.69E-19 5.15E-19 1.80E-19 4.50E-19 4.00E-19 8.70E-19 4.90E-19 7.23E-19 2.53E-19 2.75E-19 1.51E-19 3.34E-19 6.31E-19 3.19E-19 5.70E-19 4.55E-14 1.02E-10 1.30E-09 2.10E-10 -2.6395E-02 5.0069E-02 1.3145E-01 1.7347E-01 2.6739E-01 3.1456E-01 5.6290E-01 5.8848E-01 6.4605E-01 6.7825E-01 7.0173E-01 7.9514E-01 7.9921E-01 8.1251E-01 8.3875E-01 9.0831E-01 9.3182E-01 9.5431E-01 1.0125E+00 1.0494E+00 1.0702E+00 1.1247E+00 1.1452E+00 1.2155E+00 1.3440E+00 1.3627E+00 1.4140E+00 1.4280E+00 1.4489E+00 1.5103E+00 1.5357E+00 1.5589E+00 1.5914E+00 1.6383E+00 1.6522E+00 1.6636E+00 1.7461E+00 1.7990E+00 1.8077E+00 1.8117E+00 prteigrs : nnsclo,ikpt= 20 7 max resid (incl. the buffer)= 1.29976E-09 Non-SCF case, kpt 8 ( -0.25000 0.50000 0.12500), residuals and eigenvalues= 2.78E-19 2.38E-19 2.69E-19 2.60E-20 3.37E-20 2.06E-20 5.62E-19 3.88E-19 1.47E-19 3.18E-19 1.01E-19 1.01E-19 4.98E-19 6.62E-19 6.99E-19 3.26E-19 4.76E-19 2.01E-19 7.58E-20 7.53E-20 1.36E-19 1.65E-19 3.21E-19 4.61E-20 9.01E-19 1.17E-19 2.12E-19 4.70E-19 2.68E-19 6.79E-19 2.84E-19 6.82E-19 2.55E-19 9.59E-19 3.47E-19 6.41E-16 6.78E-15 5.06E-12 1.23E-09 2.42E-05 -1.3728E-02 4.2180E-02 1.0399E-01 1.5129E-01 3.3279E-01 4.0259E-01 4.5916E-01 5.3256E-01 5.8865E-01 6.7217E-01 7.2644E-01 7.5409E-01 8.3499E-01 8.7027E-01 8.8949E-01 9.0472E-01 9.6622E-01 1.0053E+00 1.0094E+00 1.0587E+00 1.1002E+00 1.1107E+00 1.1671E+00 1.2384E+00 1.2556E+00 1.2885E+00 1.3611E+00 1.3818E+00 1.4058E+00 1.4483E+00 1.4875E+00 1.5975E+00 1.6636E+00 1.6680E+00 1.6943E+00 1.7344E+00 1.7533E+00 1.7926E+00 1.8180E+00 1.8693E+00 prteigrs : nnsclo,ikpt= 20 8 max resid (incl. the buffer)= 2.42137E-05 Non-SCF case, kpt 9 ( -0.12500 0.00000 0.00000), residuals and eigenvalues= 1.70E-19 3.14E-19 4.27E-19 7.87E-19 3.28E-20 9.59E-19 1.48E-20 2.17E-20 4.05E-20 2.38E-20 1.87E-20 4.87E-20 9.90E-20 1.10E-19 4.49E-19 4.39E-20 6.40E-20 9.85E-20 9.37E-19 9.00E-19 6.45E-20 7.67E-20 7.80E-19 1.03E-19 2.89E-19 4.69E-19 4.12E-19 1.25E-19 8.14E-19 2.90E-19 9.85E-19 4.74E-19 5.77E-19 7.55E-19 4.49E-19 1.09E-14 1.18E-13 6.26E-13 5.67E-13 2.69E-05 -1.5364E-01 2.2705E-01 2.7552E-01 2.7552E-01 3.7077E-01 3.7442E-01 3.7442E-01 4.8457E-01 4.8457E-01 5.2237E-01 5.6606E-01 6.1653E-01 6.7809E-01 6.7809E-01 8.2684E-01 1.0298E+00 1.0298E+00 1.0629E+00 1.1439E+00 1.1439E+00 1.2763E+00 1.2763E+00 1.2917E+00 1.3001E+00 1.3968E+00 1.3968E+00 1.4571E+00 1.5266E+00 1.5413E+00 1.5413E+00 1.6001E+00 1.6001E+00 1.6570E+00 1.6570E+00 1.6820E+00 1.7478E+00 1.7662E+00 1.7725E+00 1.7725E+00 1.8367E+00 prteigrs : nnsclo,ikpt= 20 9 max resid (incl. the buffer)= 2.69422E-05 Non-SCF case, kpt 10 ( -0.37500 0.00000 0.00000), residuals and eigenvalues= 4.39E-20 1.96E-19 3.21E-19 1.95E-20 7.92E-19 2.11E-20 2.63E-19 2.71E-19 1.32E-19 5.42E-20 3.16E-20 5.04E-19 2.22E-19 6.97E-19 3.84E-19 6.08E-20 9.25E-20 2.45E-19 7.68E-19 4.71E-19 4.71E-19 7.99E-20 3.04E-19 9.29E-19 9.43E-19 1.37E-19 2.12E-19 1.98E-19 6.16E-19 2.76E-19 7.38E-19 2.88E-19 7.52E-19 2.65E-19 7.45E-19 2.88E-18 2.10E-18 1.05E-12 8.05E-17 3.95E-08 -9.0507E-02 5.4875E-02 2.4628E-01 2.4628E-01 3.6027E-01 3.6749E-01 3.6749E-01 5.0139E-01 5.5214E-01 5.5214E-01 6.6533E-01 7.6234E-01 7.6234E-01 8.2467E-01 8.8483E-01 9.0623E-01 9.0623E-01 1.0560E+00 1.1441E+00 1.1502E+00 1.1502E+00 1.2419E+00 1.2419E+00 1.3198E+00 1.3198E+00 1.3279E+00 1.3488E+00 1.4511E+00 1.4511E+00 1.4566E+00 1.4817E+00 1.4817E+00 1.5522E+00 1.5787E+00 1.7348E+00 1.7348E+00 1.7349E+00 1.7661E+00 1.7892E+00 1.7892E+00 prteigrs : nnsclo,ikpt= 20 10 max resid (incl. the buffer)= 3.95495E-08 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.4339E-07; max= 4.7892E-05 -0.1250 -0.2500 0.0000 1 2.42518E-05 kpt; spin; max resid(k); each band: 5.59E-20 4.73E-19 5.21E-20 5.41E-20 5.51E-19 9.34E-20 1.17E-19 2.78E-19 2.18E-19 2.00E-19 3.24E-19 3.18E-19 7.94E-19 9.95E-19 4.64E-19 4.25E-19 2.70E-19 1.58E-19 1.25E-19 9.43E-20 1.95E-19 6.50E-19 9.34E-20 3.85E-19 1.11E-19 1.84E-19 9.92E-19 3.93E-19 5.75E-19 9.53E-19 5.35E-19 7.11E-19 6.29E-19 4.54E-19 7.30E-19 4.81E-16 2.53E-15 7.68E-14 8.99E-12 2.43E-05 -0.1250 0.5000 0.0000 1 1.25481E-05 kpt; spin; max resid(k); each band: 6.22E-20 6.35E-20 1.91E-20 2.64E-19 8.44E-19 3.80E-20 8.84E-20 4.97E-20 2.98E-20 6.03E-19 5.93E-19 7.10E-20 1.79E-19 3.23E-19 7.78E-20 3.88E-19 5.52E-20 8.38E-19 1.58E-19 7.42E-19 2.86E-19 1.87E-19 2.59E-19 1.76E-19 6.40E-19 9.85E-20 8.42E-20 9.14E-20 5.29E-19 2.09E-19 4.75E-19 3.47E-19 3.69E-19 6.06E-19 2.00E-19 2.49E-18 1.50E-15 2.70E-10 1.50E-06 1.25E-05 -0.2500 -0.3750 0.0000 1 4.78916E-05 kpt; spin; max resid(k); each band: 6.67E-19 7.69E-19 2.11E-20 7.87E-19 6.04E-20 4.57E-20 3.40E-19 6.33E-20 7.74E-20 3.71E-19 6.93E-20 6.74E-20 6.71E-19 1.53E-19 3.82E-20 8.04E-20 7.36E-19 6.74E-20 5.08E-19 5.05E-19 1.31E-19 2.94E-19 5.83E-19 4.88E-19 4.93E-19 5.24E-19 1.97E-19 2.98E-19 7.16E-19 7.81E-19 3.50E-19 5.92E-19 6.23E-19 5.75E-19 5.49E-19 8.40E-19 1.74E-15 7.12E-11 1.46E-07 4.79E-05 -0.1250 -0.3750 0.1250 1 2.36944E-06 kpt; spin; max resid(k); each band: 8.94E-20 7.41E-19 1.85E-19 8.13E-19 5.18E-20 4.46E-20 2.99E-20 5.36E-20 1.84E-19 2.95E-19 4.62E-19 8.90E-20 7.42E-20 6.23E-20 1.83E-19 4.03E-19 8.29E-19 5.37E-19 5.22E-19 3.74E-19 9.25E-19 7.40E-20 2.00E-19 1.46E-19 5.31E-19 1.21E-19 4.00E-19 4.36E-19 1.13E-19 3.99E-19 3.66E-19 4.55E-19 4.44E-19 8.52E-19 1.95E-19 1.99E-17 2.92E-15 3.14E-13 1.12E-10 2.37E-06 -0.1250 0.2500 0.0000 1 1.83745E-07 kpt; spin; max resid(k); each band: 1.36E-19 2.79E-20 4.81E-19 3.63E-20 4.95E-20 2.83E-20 1.26E-19 2.41E-19 1.54E-19 1.04E-19 6.41E-19 6.13E-19 3.48E-20 2.55E-20 3.43E-19 5.29E-19 5.94E-19 1.95E-19 3.69E-19 1.60E-19 6.56E-19 1.47E-19 4.58E-19 6.95E-19 6.39E-20 1.09E-19 1.10E-19 1.79E-19 2.64E-19 2.58E-19 2.14E-19 4.68E-19 4.79E-19 5.60E-19 6.17E-19 9.10E-19 5.43E-19 3.90E-17 1.19E-13 1.84E-07 -0.2500 0.3750 0.0000 1 3.72587E-05 kpt; spin; max resid(k); each band: 5.91E-19 1.96E-19 1.28E-19 8.01E-19 3.44E-19 4.23E-20 2.94E-20 1.17E-19 4.17E-20 1.55E-19 1.28E-19 9.49E-20 2.07E-19 2.32E-19 7.60E-19 3.77E-20 4.04E-20 7.38E-20 1.63E-19 6.94E-19 7.26E-19 7.57E-20 2.57E-19 1.87E-19 8.21E-20 3.74E-19 8.33E-20 4.59E-19 5.74E-19 5.97E-19 5.67E-19 6.08E-19 7.46E-19 8.07E-19 6.37E-19 1.02E-18 1.37E-10 6.18E-10 3.46E-09 3.73E-05 -0.3750 0.5000 0.0000 1 1.29976E-09 kpt; spin; max resid(k); each band: 5.27E-19 9.22E-20 2.05E-19 9.05E-19 3.16E-20 5.23E-20 2.28E-19 9.31E-19 2.32E-19 5.13E-19 7.32E-19 1.51E-19 4.07E-19 1.19E-19 2.38E-19 2.09E-19 4.24E-19 4.36E-20 1.58E-19 5.89E-20 1.97E-19 1.69E-19 5.15E-19 1.80E-19 4.50E-19 4.00E-19 8.70E-19 4.90E-19 7.23E-19 2.53E-19 2.75E-19 1.51E-19 3.34E-19 6.31E-19 3.19E-19 5.70E-19 4.55E-14 1.02E-10 1.30E-09 2.10E-10 -0.2500 0.5000 0.1250 1 2.42137E-05 kpt; spin; max resid(k); each band: 2.78E-19 2.38E-19 2.69E-19 2.60E-20 3.37E-20 2.06E-20 5.62E-19 3.88E-19 1.47E-19 3.18E-19 1.01E-19 1.01E-19 4.98E-19 6.62E-19 6.99E-19 3.26E-19 4.76E-19 2.01E-19 7.58E-20 7.53E-20 1.36E-19 1.65E-19 3.21E-19 4.61E-20 9.01E-19 1.17E-19 2.12E-19 4.70E-19 2.68E-19 6.79E-19 2.84E-19 6.82E-19 2.55E-19 9.59E-19 3.47E-19 6.41E-16 6.78E-15 5.06E-12 1.23E-09 2.42E-05 -0.1250 0.0000 0.0000 1 2.69422E-05 kpt; spin; max resid(k); each band: 1.70E-19 3.14E-19 4.27E-19 7.87E-19 3.28E-20 9.59E-19 1.48E-20 2.17E-20 4.05E-20 2.38E-20 1.87E-20 4.87E-20 9.90E-20 1.10E-19 4.49E-19 4.39E-20 6.40E-20 9.85E-20 9.37E-19 9.00E-19 6.45E-20 7.67E-20 7.80E-19 1.03E-19 2.89E-19 4.69E-19 4.12E-19 1.25E-19 8.14E-19 2.90E-19 9.85E-19 4.74E-19 5.77E-19 7.55E-19 4.49E-19 1.09E-14 1.18E-13 6.26E-13 5.67E-13 2.69E-05 -0.3750 0.0000 0.0000 1 3.95495E-08 kpt; spin; max resid(k); each band: 4.39E-20 1.96E-19 3.21E-19 1.95E-20 7.92E-19 2.11E-20 2.63E-19 2.71E-19 1.32E-19 5.42E-20 3.16E-20 5.04E-19 2.22E-19 6.97E-19 3.84E-19 6.08E-20 9.25E-20 2.45E-19 7.68E-19 4.71E-19 4.71E-19 7.99E-20 3.04E-19 9.29E-19 9.43E-19 1.37E-19 2.12E-19 1.98E-19 6.16E-19 2.76E-19 7.38E-19 2.88E-19 7.52E-19 2.65E-19 7.45E-19 2.88E-18 2.10E-18 1.05E-12 8.05E-17 3.95E-08 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 1.35165088504101 1.35165088504101 1.35165088504101 length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file tgw1o_DS2_EIG Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 40, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.13176 0.17021 0.22886 0.24258 0.33568 0.39939 0.42510 0.43288 0.52628 0.58283 0.61526 0.67057 0.70669 0.75593 0.89553 0.92839 0.93651 1.04911 1.06587 1.11781 1.23825 1.29615 1.31968 1.36689 1.40738 1.41586 1.42032 1.46089 1.48931 1.50553 1.52121 1.56872 1.60188 1.63666 1.63769 1.70124 1.71050 1.73368 1.75323 1.83703 kpt# 2, nband= 40, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) -0.05573 0.02037 0.19910 0.22326 0.33125 0.39354 0.40545 0.52239 0.55204 0.62111 0.68855 0.69630 0.75424 0.86202 0.93369 0.95216 0.98863 1.02780 1.07383 1.07774 1.16146 1.18420 1.19142 1.28890 1.28967 1.30185 1.35409 1.35712 1.44068 1.46454 1.48301 1.50893 1.56072 1.61194 1.65250 1.67900 1.73377 1.80958 1.87647 1.87712 kpt# 3, nband= 40, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) -0.08872 0.11940 0.17173 0.19237 0.29237 0.34003 0.49324 0.50674 0.60373 0.66084 0.71040 0.73772 0.75727 0.79988 0.80463 0.85410 0.92714 1.02972 1.07430 1.12385 1.16105 1.22118 1.22735 1.25486 1.32381 1.33155 1.36756 1.46364 1.47006 1.54266 1.54659 1.59462 1.59834 1.61228 1.66336 1.67737 1.71226 1.76938 1.80041 1.83781 kpt# 4, nband= 40, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) -0.06920 0.07132 0.14872 0.20132 0.35234 0.38817 0.43611 0.49049 0.58674 0.61657 0.67394 0.75859 0.79762 0.80676 0.87475 0.95375 0.96521 1.00142 1.06348 1.10178 1.16068 1.16787 1.18740 1.24404 1.30203 1.32466 1.38068 1.42373 1.43076 1.46070 1.49488 1.53632 1.59779 1.66087 1.67506 1.70151 1.74227 1.76868 1.79243 1.85415 kpt# 5, nband= 40, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.11047 0.11321 0.19008 0.25995 0.37441 0.38632 0.40473 0.46120 0.49637 0.58827 0.66505 0.72171 0.76174 0.79607 0.85502 0.92498 0.95089 1.01775 1.07048 1.11565 1.23232 1.25467 1.26490 1.32846 1.35248 1.37910 1.39615 1.42800 1.46105 1.51645 1.51821 1.58250 1.61481 1.62223 1.64845 1.64897 1.65817 1.71442 1.75388 1.79102 kpt# 6, nband= 40, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) -0.03521 0.03733 0.11618 0.20812 0.30802 0.45095 0.46212 0.53161 0.53271 0.57830 0.68582 0.79986 0.81310 0.87055 0.90524 0.94794 0.97403 1.01061 1.03570 1.05913 1.13525 1.16978 1.17704 1.19836 1.25042 1.29558 1.33704 1.35950 1.44382 1.49629 1.51218 1.55912 1.59443 1.61806 1.64096 1.70075 1.79927 1.81921 1.82398 1.87762 kpt# 7, nband= 40, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) -0.02640 0.05007 0.13145 0.17347 0.26739 0.31456 0.56290 0.58848 0.64605 0.67825 0.70173 0.79514 0.79921 0.81251 0.83875 0.90831 0.93182 0.95431 1.01249 1.04945 1.07019 1.12467 1.14516 1.21549 1.34403 1.36268 1.41404 1.42796 1.44889 1.51029 1.53573 1.55885 1.59138 1.63828 1.65224 1.66357 1.74606 1.79900 1.80766 1.81171 kpt# 8, nband= 40, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) -0.01373 0.04218 0.10399 0.15129 0.33279 0.40259 0.45916 0.53256 0.58865 0.67217 0.72644 0.75409 0.83499 0.87027 0.88949 0.90472 0.96622 1.00529 1.00941 1.05870 1.10020 1.11074 1.16706 1.23844 1.25561 1.28848 1.36110 1.38176 1.40576 1.44831 1.48746 1.59746 1.66358 1.66796 1.69426 1.73439 1.75333 1.79259 1.81798 1.86931 kpt# 9, nband= 40, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.15364 0.22705 0.27552 0.27552 0.37077 0.37442 0.37442 0.48457 0.48457 0.52237 0.56606 0.61653 0.67809 0.67809 0.82684 1.02976 1.02976 1.06288 1.14385 1.14385 1.27631 1.27631 1.29165 1.30008 1.39683 1.39683 1.45714 1.52659 1.54126 1.54126 1.60011 1.60011 1.65698 1.65698 1.68196 1.74777 1.76617 1.77249 1.77249 1.83672 kpt# 10, nband= 40, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) -0.09051 0.05487 0.24628 0.24628 0.36027 0.36749 0.36749 0.50139 0.55214 0.55214 0.66533 0.76234 0.76234 0.82467 0.88483 0.90623 0.90623 1.05600 1.14414 1.15018 1.15018 1.24192 1.24192 1.31975 1.31975 1.32786 1.34879 1.45109 1.45109 1.45664 1.48174 1.48174 1.55222 1.57872 1.73477 1.73477 1.73487 1.76608 1.78919 1.78919 Total charge density [el/Bohr^3] , Maximum= 5.4700E-02 at reduced coord. 0.1000 0.1500 0.6500 ,Next maximum= 5.4700E-02 at reduced coord. 0.1500 0.1000 0.6500 , Minimum= 3.6132E-03 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 3.6132E-03 at reduced coord. 0.2500 0.2500 0.2500 , Integrated= 6.0000E+00 ================================================================================ == DATASET 3 ================================================================== - nproc = 1 mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) SCREENING: Calculation of the susceptibility and dielectric matrices Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .Using single precision arithmetic ; gwpc = 4 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 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is ../../../Psps_for_tests/13al.pspnc - pspatm: opening atomic psp file ../../../Psps_for_tests/13al.pspnc - Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994 - 13.00000 3.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.829 2.761 1 2.2761078 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 2.2761078 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg pspatm: epsatm= 0.22155260 --- l ekb(1:nproj) --> 0 2.540658 1 1.353815 pspatm: atomic psp has been read and splines computed --------------------------------------------------------------------------------