.Version 7.10.5 of ABINIT .(MPI version, prepared for a x86_64_linux_intel16.0 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 : Tue 20 Feb 2018. - ( at 22h33 ) - input file -> mos2-1ml.in - output file -> mos2-1ml.out - root for input files -> mos2-1mli - root for output files -> mos2-1mlo DATASET 1 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ 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 = 130 mffmem = 1 P mgfft = 60 mkmem = 1 mpssoang= 3 mpw = 948 mqgrid = 3001 natom = 3 nfft = 19440 nkpt = 7 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 9.000 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.022 Mbytes. P 303 blocks of mpw real(dp) numbers, for 2.191 Mbytes. P 2 blocks of nfft integer numbers, for 0.148 Mbytes. P 35 blocks of nfft real(dp) numbers, for 5.191 Mbytes. P Additional real(dp) numbers, for 1.204 Mbytes. P With residue estimated to be 0.243 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 9.000 Mbytes. P Main chain + nonlop.f + opernl.f 8.435 Mbytes. P XC chain 7.320 Mbytes. P mkrho chain 7.409 Mbytes. P fourdp chain 7.394 Mbytes. - parallel k-point chain 7.044 Mbytes. P newvtr chain 7.320 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 13.165 Mbytes ; DEN or POT disk file : 0.150 Mbytes. ================================================================================ DATASET 2 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ 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 = 80 mffmem = 1 P mgfft = 60 mkmem = 1 mpssoang= 3 mpw = 948 mqgrid = 3001 natom = 3 nfft = 19440 nkpt = 7 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 5.593 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.022 Mbytes. P 203 blocks of mpw real(dp) numbers, for 1.468 Mbytes. P 2 blocks of nfft integer numbers, for 0.148 Mbytes. P 19 blocks of nfft real(dp) numbers, for 2.818 Mbytes. P Additional real(dp) numbers, for 0.893 Mbytes. P With residue estimated to be 0.243 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 5.593 Mbytes. P Main chain + nonlop.f + opernl.f 5.028 Mbytes. P XC chain 4.067 Mbytes. P mkrho chain 3.626 Mbytes. P fourdp chain 3.626 Mbytes. - parallel k-point chain 3.932 Mbytes. P newvtr chain 3.622 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 8.103 Mbytes ; DEN or POT disk file : 0.150 Mbytes. ================================================================================ DATASET 3 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ 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 = 80 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 3 mpw = 251 mqgrid = 3001 natom = 3 nfft = 5184 nkpt = 7 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 2.908 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.006 Mbytes. P 203 blocks of mpw real(dp) numbers, for 0.389 Mbytes. P 2 blocks of nfft integer numbers, for 0.040 Mbytes. P 35 blocks of nfft real(dp) numbers, for 1.384 Mbytes. P Additional real(dp) numbers, for 0.846 Mbytes. P With residue estimated to be 0.243 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 2.908 Mbytes. P Main chain + nonlop.f + opernl.f 2.798 Mbytes. P XC chain 2.351 Mbytes. P mkrho chain 2.387 Mbytes. P fourdp chain 2.383 Mbytes. - parallel k-point chain 2.285 Mbytes. P newvtr chain 2.351 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.147 Mbytes ; DEN or POT disk file : 0.042 Mbytes. ================================================================================ DATASET 4 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.) ================================================================================ 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 = 80 mffmem = 1 P mgfft = 36 mkmem = 1 mpssoang= 3 mpw = 251 mqgrid = 3001 natom = 3 nfft = 5184 nkpt = 7 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 2.908 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.006 Mbytes. P 203 blocks of mpw real(dp) numbers, for 0.389 Mbytes. P 2 blocks of nfft integer numbers, for 0.040 Mbytes. P 35 blocks of nfft real(dp) numbers, for 1.384 Mbytes. P Additional real(dp) numbers, for 0.846 Mbytes. P With residue estimated to be 0.243 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 2.908 Mbytes. P Main chain + nonlop.f + opernl.f 2.798 Mbytes. P XC chain 2.351 Mbytes. P mkrho chain 2.387 Mbytes. P fourdp chain 2.383 Mbytes. - parallel k-point chain 2.285 Mbytes. P newvtr chain 2.351 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.147 Mbytes ; DEN or POT disk file : 0.042 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 5.9715341239E+00 5.9715341239E+00 2.0000000000E+01 Bohr amu 9.59400000E+01 3.20660000E+01 bdgw4 9 10 chksymbreak 0 diemac 4.00000000E+00 ecut1 1.00000000E+01 Hartree ecut2 1.00000000E+01 Hartree ecut3 3.99718978E+00 Hartree ecut4 3.99718978E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 3.99718978E+00 Hartree ecuteps4 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 0.00000000E+00 Hartree ecutsigx4 3.99718978E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 3.99718978E+00 Hartree ecutwfn4 3.99718978E+00 Hartree - fftalg 112 getden1 0 getden2 -1 getden3 0 getden4 0 getkss1 0 getkss2 0 getkss3 -1 getkss4 -2 getsuscep1 0 getsuscep2 0 getsuscep3 0 getsuscep4 -1 getwfk1 0 getwfk2 -1 getwfk3 0 getwfk4 0 gwpara 2 gw_nqlwl 1 gw_nstep 2000 gw_qlwl 1.00000000E-05 1.00000000E-05 0.00000000E+00 gw_toldfeig 1.00000000E-06 Hartree icutcoul 2 inclvkb 0 iscf1 7 iscf2 -2 iscf3 7 iscf4 7 istwfk 1 0 0 1 0 0 0 jdtset 1 2 3 4 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 3.58292047E+01 kssform1 1 kssform2 3 kssform3 1 kssform4 1 P mkmem 1 natom 3 nband1 130 nband2 80 nband3 80 nband4 80 nbandkss1 0 nbandkss2 80 nbandkss3 0 nbandkss4 0 nbdbuf1 0 nbdbuf2 2 nbdbuf3 0 nbdbuf4 0 ndtset 4 ngfft1 18 18 60 ngfft2 18 18 60 ngfft3 12 12 36 ngfft4 12 12 36 nkpt 7 nkptgw1 0 nkptgw2 0 nkptgw3 0 nkptgw4 1 npweps1 0 npweps2 0 npweps3 253 npweps4 0 npwsigx1 0 npwsigx2 0 npwsigx3 0 npwsigx4 253 npwwfn1 0 npwwfn2 0 npwwfn3 253 npwwfn4 253 nsheps1 0 nsheps2 0 nsheps3 45 nsheps4 0 nshsigx1 0 nshsigx2 0 nshsigx3 0 nshsigx4 45 nstep 2000 nsym 12 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 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 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 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 3.16044198E-01 Hartree ppmfrq4 0.00000000E+00 Hartree prtvol 10 rcut 1.00000000E+01 Bohr rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spgroup 187 symmorphi 0 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 1 1 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 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 1.00000000E-12 Hartree toldfe2 0.00000000E+00 Hartree toldfe3 1.00000000E-12 Hartree toldfe4 1.00000000E-12 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-10 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 typat 1 2 2 vcutgeo 1.0000000 1.0000000 0.0000000 wtk 0.02778 0.16667 0.16667 0.08333 0.16667 0.33333 0.05556 xangst 1.5799998794E+00 9.1221335568E-01 0.0000000000E+00 1.5799998794E+00 -9.1221335564E-01 1.5649998805E+00 1.5799998794E+00 -9.1221335564E-01 -1.5649998805E+00 xcart 2.9857670621E+00 1.7238334170E+00 0.0000000000E+00 2.9857670621E+00 -1.7238334169E+00 2.9574211721E+00 2.9857670621E+00 -1.7238334169E+00 -2.9574211721E+00 xred 3.3333333335E-01 6.6666666669E-01 0.0000000000E+00 6.6666666668E-01 3.3333333335E-01 1.4787105861E-01 6.6666666668E-01 3.3333333335E-01 -1.4787105861E-01 znucl 42.00000 16.00000 ================================================================================ 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 = 7 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)= 2.9857671 -5.1715003 0.0000000 G(1)= 0.1674612 -0.0966837 0.0000000 R(2)= 2.9857671 5.1715003 0.0000000 G(2)= 0.1674612 0.0966837 0.0000000 R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000 Unit cell volume ucvol= 6.1763580E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 60 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/narzate/beto/work/abinitCases/psp/42mo.pspnc - pspatm: opening atomic psp file /home/narzate/beto/work/abinitCases/psp/42mo.pspnc - Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994 - 42.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg pspatm: epsatm= 89.23647829 --- l ekb(1:nproj) --> 1 0.432305 2 -4.457359 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/narzate/beto/work/abinitCases/psp/16s.pspnc - pspatm: opening atomic psp file /home/narzate/beto/work/abinitCases/psp/16s.pspnc - Troullier-Martins psp for element S Thu Oct 27 17:31:52 EDT 1994 - 16.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 8.873 21.501 1 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 4.476 7.312 1 1.7591368 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 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.37741381030740 0.71675323766344 1.63459417149422 rchrg,fchrg,qchrg pspatm: epsatm= 2.50416601 --- l ekb(1:nproj) --> 0 5.201824 1 3.062658 pspatm: atomic psp has been read and splines computed 1.69640659E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 130 bands with npw= 923 for ikpt= 1 by node 0 P newkpt: treating 130 bands with npw= 937 for ikpt= 2 by node 1 P newkpt: treating 130 bands with npw= 938 for ikpt= 3 by node 2 P newkpt: treating 130 bands with npw= 948 for ikpt= 4 by node 3 P newkpt: treating 130 bands with npw= 930 for ikpt= 5 by node 4 P newkpt: treating 130 bands with npw= 936 for ikpt= 6 by node 5 P newkpt: treating 130 bands with npw= 924 for ikpt= 7 by node 6 _setup2: Arith. and geom. avg. npw (full set) are 935.472 935.456 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -32.201338755678 -3.220E+01 3.229E-02 4.712E+02 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.14119 Average Vxc (hartree)= -0.26131 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.65959 -0.60994 -0.33766 -0.24265 -0.24255 -0.20056 -0.20046 -0.19122 -0.14119 -0.03055 -0.03043 -0.02569 -0.02560 0.11855 0.17221 0.22213 0.22300 0.30097 0.30104 0.31750 0.38598 0.38607 0.39016 0.50737 0.50744 0.52128 0.52139 0.53103 0.53998 0.56131 0.60079 0.67376 0.73552 0.73558 0.84709 0.87562 0.87572 0.87859 0.87863 0.88759 0.89301 0.91754 0.91760 0.93089 0.93373 0.94403 0.94412 0.98064 1.01923 1.01931 1.02746 1.04709 1.08118 1.08126 1.14214 1.14236 1.14348 1.17321 1.20489 1.20526 1.25406 1.25416 1.28980 1.30288 1.34743 1.37865 1.37888 1.38874 1.38898 1.42404 1.42433 1.42786 1.48622 1.49076 1.49116 1.53687 1.54949 1.54964 1.58259 1.61869 1.61896 1.62564 1.62601 1.63099 1.67434 1.67454 1.67666 1.69730 1.75650 1.79053 1.83226 1.83270 1.87555 1.87619 1.94084 1.98330 2.00738 2.00841 2.02481 2.03297 2.04433 2.06292 2.06523 2.13362 2.14108 2.14207 2.15393 2.18473 2.18580 2.19922 2.20082 2.21145 2.26762 2.26877 2.27213 2.29064 2.29530 2.30017 2.31178 2.31671 2.32077 2.35205 2.35599 2.36104 2.38275 2.39589 2.40224 2.40756 2.41448 2.42992 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.64597 -0.60420 -0.32447 -0.26335 -0.24721 -0.22585 -0.22300 -0.16972 -0.15412 -0.04994 -0.04440 -0.03942 -0.01369 0.15977 0.20011 0.23452 0.25623 0.26949 0.33042 0.33840 0.33921 0.37249 0.39844 0.43010 0.46189 0.48305 0.53903 0.55736 0.61652 0.64035 0.66656 0.70511 0.70675 0.73051 0.73745 0.76299 0.80651 0.82353 0.82878 0.83414 0.85952 0.93026 0.93397 0.93917 0.98049 0.98295 1.00648 1.03101 1.04388 1.05531 1.07648 1.11949 1.12372 1.12868 1.13569 1.15216 1.17511 1.18493 1.20435 1.22842 1.22978 1.24895 1.26065 1.29874 1.29995 1.32627 1.34772 1.36068 1.36565 1.39900 1.43782 1.44919 1.47979 1.48279 1.53124 1.53746 1.57552 1.57945 1.58177 1.61259 1.63651 1.65674 1.67924 1.68080 1.72142 1.72940 1.78544 1.79716 1.81243 1.81296 1.82495 1.83024 1.87408 1.88379 1.90415 1.91132 1.93231 1.95858 1.97513 1.98320 2.01147 2.02356 2.02492 2.05838 2.06421 2.08341 2.08540 2.09639 2.11927 2.12087 2.12968 2.14092 2.14173 2.15847 2.18666 2.19197 2.21569 2.23597 2.23972 2.26007 2.26417 2.29507 2.29943 2.31958 2.33625 2.35796 2.40207 2.41125 2.42357 2.46775 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.61417 -0.59118 -0.32865 -0.28858 -0.27515 -0.25294 -0.19018 -0.19011 -0.17620 -0.06059 -0.05438 -0.01479 0.00981 0.16697 0.19538 0.21008 0.26682 0.26785 0.34329 0.34836 0.35392 0.38484 0.44600 0.44681 0.47709 0.47751 0.52452 0.56673 0.56766 0.60909 0.66092 0.68885 0.69349 0.70892 0.74127 0.79399 0.80694 0.80847 0.82947 0.86075 0.86252 0.89525 0.90581 0.92789 0.96616 0.97316 0.98813 0.99186 1.01901 1.02536 1.08204 1.11012 1.12201 1.12718 1.16827 1.18981 1.22330 1.22839 1.24592 1.25427 1.28207 1.31715 1.34073 1.34876 1.36320 1.36535 1.39760 1.40033 1.43143 1.44916 1.46313 1.49681 1.51609 1.54298 1.55361 1.56957 1.57538 1.58347 1.59137 1.60533 1.64418 1.65253 1.65801 1.67294 1.69635 1.70162 1.70684 1.71854 1.72136 1.74820 1.76642 1.78191 1.80306 1.84272 1.86032 1.86688 1.88910 1.89075 1.93703 1.94294 1.96579 1.97240 2.00106 2.00530 2.04863 2.06026 2.06349 2.06916 2.07055 2.09958 2.10325 2.10795 2.11805 2.14606 2.16300 2.16621 2.16844 2.19069 2.19382 2.19744 2.22924 2.25009 2.26988 2.27374 2.30235 2.32299 2.32873 2.36558 2.39664 2.42438 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.59512 -0.58398 -0.34300 -0.30736 -0.28826 -0.26557 -0.20279 -0.17127 -0.15822 -0.06978 -0.05020 0.00717 0.01679 0.11241 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coord) -0.62276 -0.59448 -0.31813 -0.27370 -0.27065 -0.25843 -0.21018 -0.17254 -0.17033 -0.06383 -0.04956 -0.04125 0.01286 0.19687 0.21234 0.24723 0.26857 0.27503 0.31348 0.33169 0.34089 0.36951 0.37046 0.45197 0.45627 0.51416 0.53926 0.59475 0.59762 0.60956 0.66213 0.68416 0.68673 0.71946 0.74069 0.75582 0.77333 0.82353 0.82869 0.84736 0.87426 0.90073 0.92688 0.97435 0.97888 0.98499 1.00245 1.00862 1.02081 1.04036 1.07475 1.09853 1.11684 1.13731 1.16386 1.18766 1.19972 1.20672 1.23096 1.23918 1.26992 1.29893 1.30592 1.31912 1.35214 1.36227 1.37548 1.38183 1.40482 1.42563 1.45501 1.48080 1.48880 1.49761 1.51729 1.55390 1.56514 1.56969 1.58778 1.61296 1.65989 1.67177 1.70375 1.70808 1.72267 1.74864 1.74906 1.76738 1.77911 1.78898 1.80054 1.84581 1.85388 1.85912 1.86248 1.88191 1.89395 1.89668 1.93116 1.94410 1.94623 1.97186 1.98349 1.99164 1.99375 1.99619 2.04801 2.06129 2.08234 2.10566 2.11279 2.12881 2.13342 2.13496 2.14936 2.16059 2.17341 2.19478 2.20745 2.24506 2.25525 2.26725 2.28740 2.32447 2.33665 2.34853 2.36671 2.38745 2.40033 2.44657 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.59554 -0.58302 -0.32803 -0.31625 -0.27636 -0.25576 -0.21702 -0.19720 -0.16089 -0.06614 -0.04411 -0.01355 0.02288 0.14608 0.22253 0.24338 0.26154 0.27099 0.30717 0.36017 0.36515 0.39409 0.41620 0.44018 0.46739 0.51920 0.53765 0.55359 0.58611 0.59103 0.65132 0.65766 0.68523 0.70240 0.72274 0.73627 0.76988 0.82084 0.82834 0.87994 0.88771 0.91268 0.92081 0.95308 0.96379 0.97403 0.99809 1.03496 1.04294 1.07172 1.08142 1.10544 1.14613 1.14966 1.16580 1.20114 1.20545 1.24544 1.26541 1.26706 1.29140 1.31120 1.31894 1.35386 1.36769 1.38905 1.39507 1.41125 1.43612 1.45070 1.48037 1.49451 1.50235 1.52537 1.54530 1.54685 1.56724 1.57181 1.59312 1.61348 1.63258 1.65503 1.65584 1.67512 1.68213 1.72911 1.72980 1.74200 1.76367 1.78260 1.79180 1.80302 1.81483 1.82475 1.84986 1.85189 1.86348 1.87231 1.89128 1.92157 1.92609 1.94447 1.96304 1.97392 1.97865 2.00422 2.01454 2.02933 2.04851 2.06164 2.08492 2.11287 2.12501 2.13487 2.14550 2.16171 2.17354 2.17543 2.18978 2.22621 2.23053 2.24144 2.24478 2.26633 2.29458 2.30851 2.32293 2.33897 2.37024 2.39370 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.58575 -0.57744 -0.33519 -0.30459 -0.27412 -0.26691 -0.23634 -0.21627 -0.14431 -0.08647 -0.01827 -0.01444 0.03516 0.15854 0.17020 0.27330 0.29790 0.33947 0.34880 0.35820 0.36018 0.36272 0.40420 0.43683 0.44273 0.44907 0.53572 0.55278 0.55908 0.57783 0.58741 0.61752 0.66105 0.74287 0.78481 0.79107 0.81015 0.85264 0.85660 0.87192 0.87333 0.88136 0.91960 0.96147 0.96393 0.98264 1.00548 1.03196 1.04414 1.10744 1.10928 1.13697 1.16381 1.16957 1.20058 1.20422 1.22473 1.22946 1.26844 1.27695 1.28180 1.30090 1.30802 1.32250 1.33119 1.34719 1.36460 1.38957 1.40572 1.41893 1.43983 1.47239 1.49390 1.52354 1.55072 1.56291 1.56914 1.57144 1.58429 1.60446 1.64525 1.66211 1.66554 1.66647 1.69180 1.75768 1.76860 1.78931 1.79954 1.80956 1.83042 1.83545 1.85664 1.86494 1.87001 1.87936 1.88765 1.89604 1.90651 1.92532 1.92823 1.94200 1.95401 1.95859 1.97581 1.97788 1.99205 1.99378 2.00280 2.01754 2.03903 2.06954 2.07489 2.09796 2.10316 2.11917 2.16113 2.18488 2.19420 2.20551 2.21330 2.21907 2.22593 2.23678 2.25518 2.29237 2.30657 2.33665 2.35827 2.39080 ETOT 2 -32.051749922937 1.496E-01 5.813E-03 6.826E+02 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.02047 Average Vxc (hartree)= -0.27241 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59633 -0.55538 -0.27217 -0.14301 -0.13276 -0.13276 -0.09450 -0.09450 -0.03310 0.06388 0.06388 0.06975 0.06975 0.14031 0.19203 0.21048 0.25972 0.33744 0.34449 0.34449 0.42233 0.42649 0.42649 0.53267 0.54721 0.56585 0.56585 0.56757 0.56757 0.57760 0.64197 0.68533 0.77240 0.77240 0.86191 0.86843 0.86912 0.86912 0.87080 0.87080 0.88454 0.91420 0.91420 0.92347 0.93546 0.93546 0.93762 0.96817 1.03372 1.03372 1.03575 1.06820 1.09183 1.09183 1.13657 1.14138 1.14138 1.18811 1.23732 1.23732 1.25609 1.25609 1.30446 1.30787 1.36949 1.39047 1.39047 1.41297 1.41297 1.42942 1.46749 1.46749 1.48595 1.50238 1.50238 1.54442 1.57405 1.57405 1.61832 1.63969 1.63969 1.65663 1.65663 1.68171 1.69558 1.69558 1.70890 1.71528 1.76651 1.80720 1.83357 1.83357 1.87994 1.87994 1.94349 2.00877 2.03749 2.03749 2.04867 2.05779 2.07377 2.09484 2.09484 2.15770 2.16366 2.16366 2.17531 2.20042 2.20042 2.20903 2.20903 2.22200 2.26683 2.26767 2.26768 2.30267 2.31047 2.31052 2.33024 2.33168 2.33193 2.33828 2.35095 2.35123 2.38403 2.38664 2.38885 2.39197 2.39463 2.40846 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.58189 -0.54700 -0.25599 -0.17469 -0.16583 -0.12320 -0.11952 -0.11618 -0.04171 0.04318 0.05978 0.06624 0.09117 0.16565 0.22728 0.24540 0.30076 0.30936 0.36075 0.36081 0.38714 0.41281 0.43410 0.46808 0.51702 0.52588 0.56219 0.58950 0.63597 0.65943 0.66013 0.70807 0.71196 0.76333 0.76795 0.77021 0.81983 0.82657 0.82675 0.84135 0.87162 0.93812 0.94526 0.94931 0.97862 0.97921 1.00292 1.02992 1.03473 1.04877 1.09241 1.12815 1.13277 1.15040 1.15644 1.15779 1.16741 1.19479 1.20955 1.25413 1.26156 1.27591 1.27973 1.30195 1.32375 1.32533 1.35936 1.36593 1.38426 1.41518 1.45976 1.46340 1.48455 1.49323 1.53574 1.55627 1.58364 1.60007 1.60471 1.65310 1.66300 1.67098 1.68757 1.70334 1.72545 1.74824 1.79421 1.82525 1.82987 1.84548 1.84812 1.86287 1.90026 1.90760 1.91178 1.92329 1.95857 1.97075 1.98694 1.98940 2.02464 2.03658 2.04024 2.06840 2.08597 2.09264 2.10693 2.11094 2.12896 2.13353 2.14512 2.14727 2.16131 2.16993 2.19638 2.20326 2.22977 2.24269 2.25310 2.26981 2.27731 2.29744 2.30707 2.31605 2.34120 2.35561 2.36910 2.39974 2.40973 2.44114 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54685 -0.52717 -0.25516 -0.22348 -0.21472 -0.15342 -0.13537 -0.11017 -0.06917 0.06269 0.07163 0.09441 0.11849 0.20258 0.23227 0.23323 0.28594 0.29924 0.37761 0.37797 0.40956 0.42227 0.48269 0.48578 0.48924 0.52067 0.52107 0.56063 0.61771 0.62417 0.66361 0.69325 0.69796 0.72533 0.73957 0.80485 0.81902 0.82310 0.84285 0.87673 0.88753 0.90881 0.93299 0.95995 0.98894 0.99492 1.01552 1.01600 1.02632 1.03800 1.11143 1.11699 1.13989 1.14725 1.17468 1.18888 1.22523 1.22641 1.25023 1.27340 1.27755 1.33364 1.36119 1.37095 1.37300 1.37594 1.40544 1.40746 1.43498 1.47058 1.47688 1.48852 1.52872 1.55151 1.55755 1.57735 1.57817 1.59999 1.60040 1.60841 1.66396 1.66891 1.67782 1.70093 1.70600 1.70686 1.71642 1.72528 1.73116 1.74588 1.76572 1.79949 1.80417 1.84830 1.87538 1.87687 1.89461 1.90015 1.94722 1.96640 1.96853 1.99707 2.01539 2.02275 2.06992 2.07422 2.07444 2.08080 2.08728 2.11562 2.11949 2.12072 2.13454 2.16480 2.17114 2.17462 2.17720 2.19600 2.20853 2.21550 2.22439 2.25960 2.26491 2.28383 2.30650 2.33344 2.33979 2.34782 2.36057 2.38634 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.52428 -0.51512 -0.28777 -0.25451 -0.20953 -0.16701 -0.13963 -0.10709 -0.06767 0.08852 0.09211 0.10840 0.12500 0.17030 0.22182 0.23894 0.29065 0.29907 0.35649 0.36587 0.36694 0.38715 0.49403 0.50785 0.52655 0.53736 0.60884 0.61265 0.62782 0.63040 0.64952 0.65850 0.67977 0.69327 0.70741 0.78309 0.80129 0.80328 0.82301 0.83831 0.89144 0.89767 0.90148 0.92187 0.96485 1.01166 1.01469 1.07454 1.08343 1.09852 1.12350 1.16520 1.17018 1.18482 1.19946 1.21383 1.22296 1.26432 1.27230 1.27940 1.30623 1.32751 1.38650 1.39029 1.39220 1.41069 1.41288 1.42496 1.43118 1.46559 1.49781 1.52154 1.52345 1.53188 1.53420 1.55020 1.55759 1.57007 1.58373 1.61499 1.64210 1.67074 1.67560 1.67574 1.70082 1.70721 1.71723 1.72530 1.75267 1.75775 1.79083 1.79257 1.80912 1.80924 1.82585 1.83323 1.85946 1.87925 1.88523 1.90903 1.90933 1.96773 1.98223 1.98839 2.00199 2.00290 2.00497 2.02924 2.06206 2.07020 2.08198 2.08713 2.12001 2.13913 2.17124 2.17983 2.18143 2.19497 2.20584 2.23817 2.25865 2.26102 2.26128 2.26836 2.29353 2.29977 2.34958 2.35565 2.35935 2.37846 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55666 -0.53255 -0.23951 -0.21042 -0.19748 -0.17260 -0.13290 -0.11615 -0.05243 0.03763 0.07529 0.07847 0.12403 0.20053 0.24986 0.26805 0.30565 0.31891 0.35218 0.37459 0.37862 0.40027 0.40969 0.48527 0.50045 0.54078 0.56407 0.59094 0.59448 0.60659 0.66919 0.68439 0.71438 0.74711 0.76537 0.78494 0.78592 0.84731 0.86079 0.86400 0.89755 0.90473 0.92959 0.96219 0.99435 0.99619 1.00134 1.02874 1.03236 1.04605 1.08668 1.10857 1.14042 1.14623 1.18444 1.19732 1.22105 1.22912 1.24405 1.28082 1.28288 1.28845 1.31406 1.33164 1.35549 1.36480 1.36958 1.39301 1.42425 1.43146 1.46859 1.48941 1.49651 1.50451 1.53287 1.55460 1.57488 1.58375 1.59288 1.62662 1.66622 1.70123 1.70462 1.72053 1.73333 1.76273 1.76457 1.78269 1.80367 1.81238 1.81613 1.85081 1.85897 1.86972 1.88683 1.88989 1.91971 1.92228 1.94860 1.95103 1.97181 1.99135 1.99347 2.00805 2.00995 2.03209 2.05194 2.06281 2.07890 2.11983 2.12089 2.12565 2.13564 2.14215 2.14586 2.16570 2.18696 2.20773 2.22454 2.24516 2.26007 2.27296 2.29121 2.31107 2.32773 2.34461 2.35165 2.37030 2.37748 2.38911 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52530 -0.51472 -0.26718 -0.24747 -0.20547 -0.18193 -0.15938 -0.13526 -0.04653 0.06684 0.09134 0.10320 0.14143 0.20063 0.25576 0.26957 0.30122 0.30336 0.33269 0.37439 0.38365 0.42277 0.44563 0.47505 0.47623 0.52643 0.54463 0.55843 0.61428 0.61460 0.66707 0.67153 0.70897 0.73784 0.74289 0.75353 0.78798 0.84104 0.85103 0.89825 0.90256 0.92539 0.93278 0.97048 0.97556 1.00429 1.02664 1.05235 1.06464 1.08603 1.09484 1.12200 1.15513 1.16940 1.17364 1.21387 1.21635 1.27286 1.28088 1.29502 1.30351 1.31589 1.32555 1.36950 1.37370 1.40126 1.40256 1.42289 1.44517 1.46564 1.49157 1.50255 1.50972 1.52394 1.55473 1.55727 1.56852 1.57997 1.61236 1.62051 1.63700 1.65560 1.65840 1.67774 1.68583 1.74072 1.74087 1.74335 1.76194 1.79283 1.79541 1.81559 1.82066 1.84323 1.85245 1.86010 1.86483 1.87675 1.89847 1.93793 1.94644 1.94889 1.98121 1.98414 1.99603 2.00886 2.02835 2.03088 2.05521 2.06836 2.08628 2.12117 2.12692 2.13606 2.15415 2.16045 2.17161 2.18660 2.18823 2.22266 2.22584 2.24177 2.24209 2.28200 2.28751 2.29079 2.31699 2.31766 2.35747 2.37274 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.51372 -0.50701 -0.25973 -0.24213 -0.22652 -0.19576 -0.19019 -0.14288 -0.02047 0.06126 0.07833 0.11804 0.17629 0.21406 0.21546 0.28785 0.33855 0.36769 0.37726 0.38025 0.38859 0.41138 0.41187 0.44422 0.44510 0.44798 0.53460 0.56387 0.59840 0.60123 0.61451 0.63127 0.65823 0.76856 0.78495 0.82171 0.84246 0.87481 0.88900 0.90372 0.91470 0.92758 0.93532 0.97104 0.97481 1.00117 1.05064 1.05100 1.07514 1.10371 1.11085 1.12836 1.16370 1.18203 1.19387 1.20794 1.22746 1.23721 1.29347 1.29951 1.29973 1.30751 1.31451 1.33667 1.34610 1.37374 1.38169 1.40936 1.42024 1.42787 1.46199 1.48724 1.50433 1.55169 1.56362 1.56455 1.57694 1.59205 1.59812 1.61115 1.65576 1.67770 1.68897 1.69699 1.70185 1.76878 1.77422 1.78864 1.79435 1.80907 1.82935 1.82991 1.85374 1.86285 1.86335 1.88147 1.88367 1.88957 1.89795 1.90974 1.92652 1.93702 1.96030 1.96203 1.96514 1.97011 1.99302 1.99604 2.00617 2.00893 2.03282 2.06808 2.09038 2.10771 2.11204 2.14007 2.16593 2.18658 2.19516 2.21809 2.22382 2.22812 2.22913 2.24093 2.26231 2.29274 2.31030 2.33062 2.33528 2.36170 ETOT 3 -32.270944058272 -2.192E-01 4.501E-03 1.303E+02 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.08787 Average Vxc (hartree)= -0.26867 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.60664 -0.55351 -0.30022 -0.19007 -0.19007 -0.14378 -0.13604 -0.13604 -0.08787 0.02769 0.02769 0.03297 0.03297 0.13152 0.16542 0.21368 0.25212 0.32557 0.33251 0.33251 0.41051 0.41912 0.41912 0.53158 0.53467 0.55138 0.55138 0.56169 0.56169 0.56182 0.62541 0.67508 0.74833 0.74833 0.84445 0.86550 0.86550 0.86752 0.86760 0.86760 0.87694 0.90083 0.90083 0.91449 0.93632 0.93632 0.93704 0.96718 1.01674 1.01674 1.02538 1.04459 1.07376 1.07376 1.12551 1.13386 1.13386 1.16472 1.21185 1.21185 1.25394 1.25394 1.29782 1.30162 1.35227 1.38363 1.38363 1.40242 1.40242 1.43183 1.45580 1.45580 1.47190 1.49829 1.49829 1.52805 1.57271 1.57271 1.60654 1.62976 1.62976 1.65532 1.65532 1.66313 1.68381 1.68381 1.70890 1.71563 1.75117 1.80104 1.82335 1.82335 1.87564 1.87564 1.93363 1.99083 2.02109 2.02109 2.04229 2.04276 2.05555 2.08005 2.08005 2.13755 2.15171 2.15172 2.16909 2.19257 2.19257 2.20430 2.20430 2.21562 2.26350 2.26453 2.26453 2.28992 2.28993 2.29607 2.31819 2.31854 2.31861 2.33316 2.33910 2.33935 2.37434 2.37645 2.38160 2.38295 2.38518 2.39954 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.59146 -0.54631 -0.28371 -0.21850 -0.19195 -0.17225 -0.16076 -0.11802 -0.09963 0.00163 0.01219 0.01713 0.04708 0.15979 0.21435 0.22841 0.28503 0.30052 0.34738 0.35477 0.37452 0.39946 0.43055 0.45617 0.49912 0.50587 0.56098 0.58100 0.61985 0.65070 0.65428 0.70291 0.70434 0.75174 0.75385 0.76171 0.80861 0.81559 0.82148 0.82659 0.85585 0.92650 0.93412 0.94456 0.97057 0.97304 1.00136 1.02106 1.02779 1.04610 1.07380 1.12515 1.12537 1.12935 1.13559 1.14473 1.16463 1.18231 1.19775 1.24375 1.25426 1.26551 1.27041 1.29529 1.31036 1.31751 1.35019 1.36213 1.36882 1.41212 1.44212 1.44744 1.47943 1.48508 1.53278 1.54687 1.58153 1.59241 1.59431 1.64061 1.65140 1.65400 1.68087 1.69858 1.71921 1.73053 1.78574 1.81393 1.82200 1.83342 1.84120 1.84362 1.89041 1.90181 1.90900 1.91076 1.95193 1.96446 1.97731 1.98321 2.01588 2.02769 2.03534 2.05719 2.07272 2.08434 2.09198 2.10294 2.11832 2.12068 2.13698 2.13767 2.13784 2.16396 2.18434 2.18827 2.22065 2.23620 2.24414 2.26163 2.26510 2.28818 2.29963 2.30745 2.32843 2.34945 2.35994 2.38984 2.39189 2.42243 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.55516 -0.52953 -0.28638 -0.24120 -0.23281 -0.19317 -0.13855 -0.13430 -0.13068 -0.00484 -0.00091 0.04278 0.07208 0.19172 0.20639 0.22579 0.27495 0.27649 0.35929 0.36881 0.38228 0.40509 0.47795 0.47959 0.48030 0.51204 0.51568 0.55950 0.61040 0.62073 0.65600 0.68470 0.68932 0.71679 0.72830 0.80368 0.80694 0.80847 0.83737 0.87118 0.87807 0.90410 0.91638 0.94632 0.98299 0.98551 0.99690 1.00589 1.02294 1.03048 1.09145 1.10972 1.12718 1.14080 1.16526 1.18759 1.21092 1.21985 1.23959 1.25921 1.27183 1.32487 1.34895 1.35492 1.36291 1.36319 1.39587 1.40237 1.43096 1.45111 1.47126 1.48356 1.52368 1.54671 1.54924 1.56919 1.57481 1.59016 1.59509 1.60020 1.65465 1.65500 1.66691 1.69484 1.69715 1.69886 1.70742 1.71271 1.72305 1.73969 1.75792 1.78884 1.80072 1.83809 1.85857 1.86746 1.88571 1.88902 1.93333 1.95366 1.96113 1.98459 2.00125 2.01610 2.05686 2.06223 2.06593 2.07291 2.07363 2.10535 2.10738 2.11063 2.12549 2.15245 2.15795 2.16650 2.16679 2.18758 2.19356 2.19758 2.22038 2.25299 2.25521 2.27605 2.29760 2.32597 2.33060 2.34244 2.34914 2.37649 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.53232 -0.51970 -0.30735 -0.26537 -0.23972 -0.20646 -0.14882 -0.11700 -0.11469 -0.01230 0.00808 0.06367 0.07882 0.13588 0.21234 0.22244 0.26973 0.29085 0.34211 0.34575 0.36689 0.37660 0.48385 0.49408 0.51978 0.52224 0.60355 0.60972 0.62422 0.63041 0.64350 0.65043 0.67492 0.68542 0.69545 0.77418 0.79726 0.79898 0.82476 0.83413 0.87530 0.87766 0.89292 0.91000 0.95155 1.00546 1.00806 1.06432 1.06714 1.09325 1.12053 1.15092 1.15566 1.16144 1.17661 1.20241 1.20912 1.25639 1.26491 1.26609 1.29574 1.32231 1.36036 1.38672 1.38780 1.40304 1.40461 1.42549 1.42885 1.46003 1.49688 1.50921 1.51610 1.52431 1.53182 1.54312 1.54666 1.56311 1.57666 1.61153 1.62888 1.66386 1.66900 1.66907 1.68321 1.70137 1.70831 1.72089 1.74337 1.74974 1.78438 1.78681 1.79903 1.80241 1.82297 1.83207 1.84809 1.87151 1.87289 1.88512 1.90834 1.95347 1.97258 1.97610 1.99034 1.99321 1.99582 2.01971 2.04625 2.06120 2.06529 2.07473 2.10535 2.13115 2.16043 2.16465 2.17653 2.18323 2.19017 2.23156 2.25043 2.25098 2.25123 2.25522 2.28638 2.29328 2.33873 2.34500 2.34602 2.36028 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.56521 -0.53392 -0.27290 -0.23166 -0.22113 -0.20374 -0.15988 -0.11897 -0.11672 -0.01478 0.00678 0.01481 0.07548 0.19453 0.24370 0.24826 0.29477 0.29688 0.33493 0.35101 0.36703 0.39309 0.39518 0.47637 0.48937 0.52948 0.56094 0.58247 0.59157 0.60375 0.66784 0.67924 0.69797 0.73006 0.74877 0.77655 0.77753 0.83698 0.84480 0.85185 0.88672 0.90123 0.92780 0.95666 0.98496 0.99475 0.99825 1.01399 1.02401 1.03144 1.07971 1.09326 1.12488 1.13541 1.17558 1.18879 1.20651 1.22020 1.24484 1.26014 1.27665 1.28624 1.30605 1.32437 1.34004 1.36047 1.36921 1.38634 1.41504 1.41775 1.45144 1.48359 1.48466 1.49606 1.52228 1.54473 1.56625 1.56838 1.58867 1.61829 1.65860 1.67981 1.70131 1.70524 1.73194 1.75362 1.75501 1.77619 1.78586 1.79970 1.80203 1.84390 1.85100 1.85643 1.87236 1.88296 1.90775 1.91066 1.94000 1.94070 1.96444 1.98641 1.98707 2.00137 2.00189 2.01713 2.04424 2.05414 2.06934 2.10903 2.11020 2.12261 2.12466 2.13546 2.14080 2.15858 2.17574 2.19981 2.21051 2.23488 2.25675 2.26759 2.27933 2.30033 2.32113 2.33436 2.34331 2.36394 2.36576 2.37549 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.53317 -0.51874 -0.28930 -0.26953 -0.22847 -0.20391 -0.17421 -0.14287 -0.10999 -0.00804 0.01054 0.04124 0.08552 0.17267 0.24257 0.26130 0.27861 0.29214 0.31989 0.36804 0.37187 0.40695 0.43720 0.46741 0.46788 0.51754 0.53993 0.54826 0.60417 0.61262 0.65956 0.66495 0.69994 0.73217 0.74015 0.74020 0.77758 0.83450 0.83993 0.89053 0.89380 0.91598 0.92898 0.95603 0.97078 0.99160 1.01762 1.04531 1.04762 1.08082 1.08245 1.11225 1.14452 1.16181 1.16245 1.20333 1.20781 1.26648 1.26682 1.27316 1.29527 1.30853 1.32089 1.36337 1.36524 1.39284 1.39440 1.40641 1.43979 1.45183 1.48332 1.48982 1.50324 1.51627 1.54492 1.54668 1.56511 1.56920 1.60369 1.61621 1.62793 1.65078 1.65090 1.67339 1.67340 1.72834 1.73179 1.73681 1.75503 1.78552 1.78843 1.80209 1.81267 1.82736 1.84324 1.85240 1.85875 1.86608 1.88925 1.92718 1.93764 1.94200 1.96873 1.97388 1.98676 2.00146 2.02040 2.02372 2.04162 2.06050 2.07478 2.11460 2.12147 2.12967 2.14827 2.14980 2.16661 2.17207 2.18110 2.21312 2.21958 2.23179 2.23462 2.26001 2.28000 2.28116 2.30655 2.30975 2.34694 2.36161 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.52147 -0.51149 -0.28893 -0.25906 -0.24417 -0.21495 -0.19222 -0.15799 -0.09424 -0.02935 0.03117 0.04412 0.10508 0.18032 0.19568 0.28488 0.31845 0.36227 0.36614 0.36875 0.37452 0.40418 0.41299 0.43297 0.43851 0.44090 0.53016 0.55464 0.58818 0.58923 0.59912 0.62019 0.65856 0.75630 0.78706 0.82104 0.82930 0.86869 0.87025 0.89459 0.91078 0.91907 0.92381 0.95583 0.97420 0.99273 1.03090 1.04826 1.06515 1.09776 1.10280 1.12272 1.15315 1.16498 1.19415 1.20513 1.22234 1.22350 1.27808 1.28383 1.29031 1.30354 1.30491 1.32624 1.33647 1.34866 1.36865 1.39741 1.41119 1.41838 1.45655 1.48437 1.49188 1.53491 1.55037 1.55886 1.57216 1.58043 1.59449 1.60047 1.64375 1.67579 1.67853 1.68303 1.68624 1.75829 1.76612 1.78472 1.79277 1.80510 1.82375 1.82520 1.84297 1.85663 1.86057 1.87335 1.87536 1.87950 1.88900 1.90519 1.92110 1.93297 1.94559 1.95381 1.95689 1.96828 1.98364 1.98622 2.00017 2.00431 2.02483 2.05923 2.08186 2.08427 2.09753 2.13057 2.16167 2.17676 2.18615 2.20247 2.21427 2.22136 2.22254 2.22396 2.24126 2.28930 2.30502 2.32167 2.32635 2.34425 ETOT 4 -32.304736652348 -3.379E-02 1.176E-03 7.662E+00 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.07292 Average Vxc (hartree)= -0.26958 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.60042 -0.55053 -0.28780 -0.17108 -0.17108 -0.14032 -0.12137 -0.12137 -0.07292 0.03839 0.03839 0.04196 0.04196 0.13234 0.17279 0.21080 0.25864 0.32851 0.34185 0.34185 0.41595 0.42651 0.42651 0.53167 0.54367 0.55917 0.55917 0.56733 0.56733 0.56958 0.63411 0.68067 0.75847 0.75847 0.84854 0.86414 0.86414 0.86462 0.86851 0.86851 0.87922 0.90056 0.90056 0.91385 0.93491 0.93491 0.93666 0.96554 1.02112 1.02112 1.02857 1.05065 1.07823 1.07823 1.12730 1.13498 1.13498 1.16996 1.21838 1.21838 1.25395 1.25395 1.29979 1.30340 1.35586 1.38542 1.38542 1.40703 1.40703 1.43057 1.46351 1.46351 1.47525 1.50130 1.50130 1.53185 1.57503 1.57503 1.61030 1.63383 1.63383 1.65975 1.65975 1.67504 1.68847 1.68847 1.71279 1.71771 1.75528 1.80121 1.82677 1.82677 1.87790 1.87790 1.93560 1.99439 2.03021 2.03021 2.04311 2.05495 2.05719 2.08381 2.08381 2.14662 2.15840 2.15840 2.17352 2.19961 2.19961 2.20836 2.20836 2.22244 2.26507 2.26818 2.26818 2.29737 2.29737 2.29780 2.32222 2.32691 2.32692 2.33229 2.34212 2.34215 2.37565 2.37727 2.38477 2.38592 2.39124 2.39951 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.58558 -0.54317 -0.27159 -0.20187 -0.18119 -0.15481 -0.14637 -0.11374 -0.08408 0.01358 0.02594 0.02859 0.05830 0.15784 0.22447 0.22627 0.29437 0.30743 0.35071 0.36141 0.38381 0.40591 0.43716 0.46259 0.50789 0.51403 0.56098 0.58682 0.62686 0.65291 0.65837 0.70518 0.70812 0.75877 0.75889 0.76209 0.80876 0.82294 0.82495 0.82599 0.85976 0.92950 0.93894 0.94446 0.97194 0.97430 1.00232 1.02147 1.02609 1.04682 1.07926 1.12545 1.13025 1.13225 1.14325 1.14668 1.16451 1.18441 1.20003 1.24827 1.26067 1.26858 1.27673 1.29642 1.31415 1.31934 1.35311 1.36359 1.37344 1.41376 1.44627 1.45191 1.48056 1.48798 1.53353 1.55003 1.58232 1.59502 1.59857 1.64845 1.65734 1.65872 1.68371 1.70353 1.72147 1.73763 1.78943 1.82334 1.82536 1.83849 1.84326 1.85241 1.89431 1.90716 1.91063 1.91429 1.95397 1.96909 1.97990 1.98492 2.01708 2.03478 2.03790 2.06036 2.08164 2.08463 2.09704 2.10559 2.12221 2.12549 2.13935 2.14091 2.14784 2.16660 2.18948 2.19407 2.22683 2.24136 2.24922 2.26532 2.27224 2.29244 2.30549 2.31165 2.33221 2.35056 2.36147 2.39031 2.39666 2.42165 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.55008 -0.52602 -0.27330 -0.23194 -0.22279 -0.17925 -0.13382 -0.12263 -0.11280 0.01423 0.01649 0.05640 0.08396 0.19546 0.21499 0.23205 0.27895 0.28155 0.36583 0.37305 0.39455 0.41055 0.48166 0.48298 0.48581 0.51233 0.52186 0.55931 0.61572 0.62173 0.65832 0.68763 0.69035 0.71911 0.72932 0.80248 0.81155 0.81218 0.84040 0.87226 0.88210 0.90835 0.92371 0.95425 0.98810 0.99117 1.00336 1.01058 1.02552 1.03318 1.09863 1.11377 1.13293 1.14504 1.16816 1.18842 1.21233 1.22190 1.24063 1.26535 1.27122 1.32817 1.35456 1.35926 1.36611 1.36759 1.39942 1.40516 1.43162 1.45674 1.47466 1.48364 1.52628 1.54899 1.55202 1.57351 1.57612 1.59331 1.59923 1.60321 1.65876 1.65996 1.67068 1.69882 1.69901 1.70125 1.71185 1.71717 1.72591 1.74067 1.75939 1.79240 1.80085 1.84136 1.86440 1.86891 1.88844 1.89267 1.93692 1.95851 1.96310 1.99036 2.00507 2.01968 2.06473 2.06668 2.07015 2.07708 2.07937 2.11059 2.11146 2.11356 2.13083 2.15938 2.16033 2.16913 2.17256 2.19112 2.19962 2.20513 2.22157 2.25680 2.25842 2.28143 2.30127 2.33233 2.33313 2.34313 2.35098 2.37775 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.52771 -0.51592 -0.29651 -0.25732 -0.22736 -0.19263 -0.14271 -0.10821 -0.10174 0.01330 0.03079 0.07618 0.09079 0.14768 0.22024 0.22964 0.27585 0.29404 0.34462 0.35422 0.36551 0.37842 0.48518 0.49718 0.52477 0.52587 0.60791 0.61511 0.62690 0.63480 0.64581 0.65244 0.67593 0.68649 0.69960 0.77450 0.79756 0.79909 0.82429 0.83387 0.88452 0.88789 0.90147 0.91442 0.95585 1.00737 1.00894 1.06906 1.07331 1.09565 1.12063 1.16315 1.16407 1.16504 1.18683 1.20855 1.21699 1.26405 1.26961 1.27223 1.30230 1.32561 1.36971 1.39037 1.39046 1.40397 1.40439 1.42238 1.42747 1.46060 1.49609 1.51449 1.51799 1.52532 1.53093 1.54448 1.54902 1.56411 1.58036 1.61386 1.63357 1.66485 1.67097 1.67188 1.69138 1.70337 1.71265 1.72643 1.74571 1.75423 1.78471 1.78911 1.80187 1.80300 1.82343 1.83103 1.84942 1.87397 1.87445 1.89368 1.90681 1.95857 1.97548 1.98101 1.99314 1.99508 2.00130 2.02323 2.05357 2.06833 2.07278 2.08014 2.11139 2.13362 2.16456 2.16864 2.17751 2.18702 2.19707 2.23263 2.25460 2.25572 2.25701 2.26024 2.28932 2.29769 2.34132 2.34852 2.34992 2.36505 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55991 -0.53054 -0.25992 -0.21988 -0.21046 -0.19189 -0.14765 -0.11271 -0.10084 0.00028 0.02491 0.03028 0.08782 0.19274 0.24820 0.25410 0.30385 0.30406 0.34122 0.36229 0.37326 0.39967 0.39970 0.48166 0.49561 0.53394 0.56297 0.58167 0.58880 0.60529 0.66807 0.68021 0.70491 0.73601 0.75528 0.77992 0.78288 0.84122 0.85284 0.85840 0.89055 0.90286 0.92857 0.95432 0.98806 0.99521 1.00049 1.01828 1.03057 1.03083 1.08328 1.09940 1.13098 1.13933 1.17923 1.19263 1.21130 1.22473 1.24711 1.26769 1.28117 1.28476 1.30687 1.32780 1.34365 1.36167 1.36838 1.38803 1.41806 1.42112 1.45614 1.48614 1.48849 1.49979 1.52639 1.54718 1.57065 1.57141 1.59022 1.62044 1.65998 1.68831 1.70204 1.70844 1.73418 1.75814 1.75887 1.78072 1.79484 1.80151 1.80828 1.84676 1.85500 1.86196 1.88045 1.88696 1.91411 1.91548 1.94417 1.94449 1.96953 1.98903 1.99154 2.00514 2.00776 2.02280 2.04722 2.05545 2.06922 2.11183 2.11310 2.12273 2.12774 2.13573 2.14159 2.16114 2.18037 2.20267 2.21490 2.23821 2.25983 2.27051 2.28359 2.30470 2.32447 2.33805 2.34579 2.36676 2.36755 2.37937 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52857 -0.51511 -0.27803 -0.25867 -0.21792 -0.19423 -0.16482 -0.13701 -0.09199 0.01256 0.03357 0.05513 0.09923 0.18340 0.24799 0.26653 0.28701 0.29754 0.32448 0.37254 0.37315 0.41020 0.44199 0.46912 0.47311 0.51876 0.54012 0.54982 0.60817 0.61378 0.66400 0.66493 0.70379 0.73629 0.74301 0.74526 0.78208 0.83825 0.84532 0.89589 0.89603 0.91676 0.93230 0.96192 0.97352 0.99756 1.02275 1.04993 1.05262 1.08296 1.08653 1.11599 1.14748 1.16642 1.16709 1.20795 1.21104 1.27011 1.27359 1.28135 1.29926 1.31097 1.32432 1.36606 1.36932 1.39356 1.39805 1.41352 1.44254 1.45775 1.48677 1.49329 1.50728 1.51768 1.54944 1.55002 1.56681 1.57260 1.60629 1.61741 1.63036 1.65272 1.65275 1.67598 1.67678 1.73245 1.73692 1.73894 1.75673 1.78775 1.79165 1.80602 1.81451 1.83313 1.84543 1.85503 1.86185 1.87009 1.89271 1.93062 1.94105 1.94551 1.97392 1.97732 1.99169 2.00437 2.02318 2.02596 2.04464 2.06386 2.07750 2.11617 2.12249 2.13020 2.14975 2.15179 2.16778 2.17610 2.18252 2.21526 2.22109 2.23429 2.23737 2.26505 2.28276 2.28286 2.30876 2.31202 2.34792 2.36153 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.51712 -0.50795 -0.27662 -0.24989 -0.23300 -0.20590 -0.18670 -0.15032 -0.07330 -0.00602 0.04501 0.06390 0.12085 0.19357 0.20471 0.28878 0.32495 0.36400 0.36780 0.37086 0.38299 0.41115 0.41280 0.43320 0.44093 0.44169 0.52978 0.55855 0.59006 0.59858 0.60134 0.62309 0.65764 0.76039 0.78769 0.82150 0.83385 0.87351 0.87800 0.89934 0.91664 0.92379 0.93011 0.96153 0.97813 0.99818 1.03984 1.05087 1.06952 1.09789 1.10688 1.12116 1.15326 1.16937 1.19327 1.20789 1.22197 1.22706 1.28164 1.29032 1.29450 1.30514 1.30747 1.33065 1.34104 1.36044 1.37603 1.40526 1.41939 1.42148 1.46121 1.48735 1.49805 1.54347 1.55699 1.56207 1.57376 1.58467 1.59671 1.60328 1.64738 1.67827 1.68807 1.68878 1.69287 1.76312 1.77043 1.78810 1.79324 1.80586 1.82486 1.82828 1.84431 1.85917 1.86145 1.87182 1.87595 1.88213 1.89068 1.90254 1.92186 1.93190 1.94901 1.95441 1.95583 1.96708 1.98651 1.98877 2.00141 2.00557 2.02659 2.06101 2.08442 2.08935 2.09971 2.13320 2.16280 2.17934 2.18824 2.20966 2.21517 2.22129 2.22413 2.22858 2.24716 2.28851 2.30812 2.32366 2.33025 2.34296 ETOT 5 -32.304498458815 2.382E-04 7.521E-04 2.072E+00 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06771 Average Vxc (hartree)= -0.27053 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59182 -0.54247 -0.28136 -0.16415 -0.16415 -0.13404 -0.11417 -0.11417 -0.06816 0.04510 0.04510 0.04853 0.04853 0.12701 0.17796 0.20607 0.26574 0.32704 0.34892 0.34892 0.41956 0.43283 0.43283 0.52880 0.54962 0.56502 0.56502 0.57232 0.57311 0.57311 0.63888 0.68279 0.76044 0.76044 0.84598 0.85725 0.85744 0.85744 0.86618 0.86618 0.87682 0.89414 0.89414 0.90961 0.93068 0.93068 0.93561 0.96068 1.01902 1.01902 1.02619 1.04970 1.07629 1.07629 1.12383 1.13197 1.13197 1.16851 1.21932 1.21932 1.25147 1.25147 1.29800 1.30266 1.35702 1.38335 1.38335 1.41041 1.41041 1.42855 1.47045 1.47045 1.47288 1.50344 1.50344 1.52963 1.57663 1.57663 1.61384 1.63732 1.63732 1.66495 1.66495 1.68277 1.68963 1.68963 1.71221 1.72526 1.75496 1.80346 1.82512 1.82512 1.87740 1.87740 1.93401 1.99463 2.03464 2.03464 2.04307 2.05569 2.06267 2.08504 2.08504 2.15037 2.16032 2.16032 2.17658 2.20251 2.20251 2.20914 2.20914 2.22490 2.26388 2.26819 2.26819 2.29651 2.29825 2.29825 2.32275 2.32606 2.33233 2.33233 2.33852 2.33853 2.37086 2.37199 2.38385 2.38521 2.39674 2.39832 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57694 -0.53502 -0.26501 -0.19475 -0.17435 -0.14771 -0.13912 -0.10689 -0.07874 0.01888 0.03198 0.03487 0.06469 0.15115 0.22231 0.23086 0.30065 0.31399 0.34952 0.36740 0.39098 0.41052 0.44366 0.46647 0.51343 0.51750 0.55962 0.59232 0.62882 0.64712 0.66287 0.70406 0.70774 0.75616 0.76087 0.76185 0.80408 0.82102 0.82272 0.82811 0.85829 0.92711 0.93999 0.94381 0.96887 0.97122 1.00016 1.01649 1.01902 1.04435 1.07753 1.12262 1.12760 1.13176 1.14400 1.14511 1.16073 1.18255 1.19768 1.25072 1.26656 1.26932 1.28157 1.29393 1.31447 1.31725 1.35224 1.36261 1.37481 1.41512 1.44619 1.45131 1.47867 1.48767 1.53196 1.55111 1.58021 1.59628 1.60158 1.65550 1.65698 1.66071 1.68438 1.70801 1.72078 1.73892 1.78962 1.82611 1.82648 1.84185 1.84402 1.85800 1.89531 1.90985 1.91155 1.91451 1.95741 1.97109 1.97718 1.98361 2.01270 2.03993 2.04009 2.06075 2.08330 2.08399 2.09853 2.10517 2.12302 2.12617 2.13738 2.14028 2.15274 2.16739 2.19019 2.19449 2.22943 2.24335 2.25142 2.26588 2.27547 2.29330 2.30812 2.31209 2.33213 2.35136 2.35662 2.38706 2.39735 2.41765 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54130 -0.51763 -0.26595 -0.22476 -0.21606 -0.17192 -0.12749 -0.11496 -0.10706 0.01969 0.02139 0.06229 0.08985 0.19252 0.21930 0.23532 0.27917 0.28311 0.36751 0.37493 0.40079 0.41317 0.47969 0.48768 0.49203 0.50974 0.52858 0.55739 0.62112 0.62132 0.65591 0.68576 0.68642 0.71520 0.72814 0.79920 0.81019 0.81410 0.84055 0.87182 0.88420 0.91249 0.92690 0.95796 0.98882 0.99591 1.00506 1.01359 1.02660 1.03369 1.10070 1.11406 1.13308 1.14835 1.16593 1.18632 1.20753 1.21985 1.23673 1.26738 1.26764 1.32882 1.35486 1.35740 1.36499 1.36898 1.39957 1.40503 1.42989 1.45587 1.47635 1.48108 1.52728 1.54844 1.55100 1.57387 1.57465 1.59387 1.59904 1.60187 1.65928 1.65969 1.67182 1.69409 1.70017 1.70167 1.71390 1.71645 1.72901 1.73786 1.75697 1.79423 1.79874 1.84078 1.86451 1.86688 1.88720 1.89237 1.93540 1.95977 1.96212 1.99314 2.00465 2.02165 2.06595 2.06733 2.07032 2.07828 2.08323 2.11081 2.11244 2.11249 2.13477 2.15642 2.16281 2.16910 2.17410 2.19111 2.20099 2.20704 2.21965 2.25414 2.26117 2.28380 2.30178 2.33544 2.33801 2.34456 2.34916 2.37653 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51878 -0.50738 -0.28911 -0.25011 -0.22085 -0.18528 -0.13666 -0.10013 -0.09572 0.01814 0.03584 0.08247 0.09648 0.15216 0.22546 0.23287 0.27752 0.29238 0.33865 0.36051 0.36234 0.37672 0.48277 0.49728 0.52528 0.52966 0.61167 0.62174 0.63018 0.64187 0.64579 0.65035 0.67148 0.68605 0.70287 0.77145 0.79405 0.79741 0.82188 0.83155 0.88985 0.89390 0.90745 0.91516 0.95514 1.00759 1.00794 1.07044 1.07812 1.09921 1.11787 1.16508 1.16656 1.17007 1.19112 1.21091 1.22114 1.26766 1.26932 1.27507 1.30513 1.32501 1.37254 1.38922 1.39201 1.39923 1.39937 1.41606 1.42283 1.45877 1.49197 1.51502 1.51561 1.52360 1.52581 1.54253 1.54648 1.56049 1.58090 1.61838 1.63267 1.66207 1.66998 1.67102 1.69481 1.70172 1.71240 1.73313 1.74467 1.75696 1.78233 1.78732 1.79924 1.80106 1.82107 1.82718 1.84729 1.87002 1.87238 1.89665 1.90344 1.96060 1.97410 1.98104 1.99042 1.99198 2.00366 2.02309 2.05520 2.07282 2.07487 2.08353 2.11251 2.13377 2.16492 2.16749 2.17699 2.18744 2.20037 2.23168 2.25468 2.25649 2.25926 2.26009 2.28839 2.30007 2.33972 2.34771 2.34970 2.36386 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55118 -0.52222 -0.25268 -0.21315 -0.20301 -0.18513 -0.14020 -0.10588 -0.09501 0.00543 0.03019 0.03594 0.09366 0.18621 0.24621 0.26025 0.30904 0.30951 0.34358 0.36789 0.37812 0.40275 0.40377 0.48539 0.50014 0.53444 0.56388 0.57574 0.58301 0.60578 0.66597 0.67949 0.70753 0.73525 0.75818 0.77920 0.78748 0.84020 0.85664 0.86389 0.89097 0.90144 0.92754 0.94697 0.98822 0.99197 1.00271 1.01795 1.02667 1.03223 1.08457 1.10022 1.13146 1.13881 1.17982 1.19305 1.21077 1.22882 1.24906 1.27105 1.27941 1.28339 1.30302 1.32788 1.34227 1.36018 1.36485 1.38657 1.41969 1.41975 1.45541 1.48594 1.48744 1.50005 1.52711 1.54486 1.56997 1.57008 1.58906 1.62072 1.65741 1.69119 1.69991 1.70631 1.73474 1.75850 1.76109 1.78348 1.79753 1.80040 1.81145 1.84549 1.85468 1.86238 1.88481 1.88730 1.91643 1.91721 1.94369 1.94690 1.97315 1.98699 1.99585 2.00650 2.01222 2.02577 2.04665 2.05301 2.06371 2.11206 2.11206 2.11969 2.12625 2.13581 2.13910 2.16080 2.18062 2.20374 2.21564 2.23763 2.26055 2.27182 2.28292 2.30626 2.32373 2.33813 2.34533 2.36619 2.36674 2.37846 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.51966 -0.50657 -0.27056 -0.25132 -0.21131 -0.18713 -0.15750 -0.13071 -0.08587 0.01787 0.03853 0.06043 0.10528 0.18734 0.24789 0.26900 0.28994 0.30170 0.32607 0.37190 0.37240 0.40935 0.44416 0.46936 0.47763 0.51435 0.53844 0.54852 0.60943 0.61502 0.66383 0.66527 0.70584 0.73881 0.74617 0.74839 0.78333 0.83977 0.84787 0.89532 0.89564 0.91509 0.93391 0.96305 0.97451 1.00167 1.02606 1.04981 1.05465 1.08336 1.08744 1.11508 1.14604 1.16662 1.16989 1.20856 1.21136 1.27032 1.27629 1.28513 1.29942 1.30990 1.32477 1.36416 1.37140 1.38989 1.39962 1.41506 1.44233 1.45883 1.48676 1.49087 1.50909 1.51523 1.54950 1.54983 1.56558 1.57149 1.60512 1.61660 1.62955 1.65096 1.65124 1.67535 1.67561 1.72973 1.73827 1.73832 1.75542 1.78579 1.79187 1.80512 1.81295 1.83201 1.84420 1.85419 1.86188 1.86974 1.89197 1.92943 1.93909 1.94837 1.97364 1.97760 1.99372 2.00371 2.02227 2.02470 2.04375 2.06422 2.07553 2.11504 2.11848 2.12870 2.14900 2.14931 2.16663 2.17494 2.18188 2.21264 2.21901 2.23242 2.23623 2.26305 2.28148 2.28275 2.30732 2.31179 2.34654 2.35840 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50812 -0.49932 -0.26923 -0.24233 -0.22559 -0.19948 -0.17919 -0.14448 -0.06771 -0.00015 0.04982 0.06903 0.12727 0.19820 0.20856 0.29096 0.32497 0.36372 0.36401 0.36932 0.38969 0.41111 0.41815 0.42937 0.44046 0.44240 0.52648 0.55815 0.58786 0.60383 0.60647 0.62195 0.65464 0.76195 0.78711 0.82089 0.83797 0.87579 0.88164 0.90259 0.92415 0.93031 0.93238 0.96173 0.98233 0.99988 1.04471 1.05221 1.07039 1.09288 1.10637 1.11420 1.14821 1.16997 1.18960 1.20878 1.21815 1.22537 1.28096 1.29189 1.29323 1.30224 1.31406 1.33063 1.34200 1.36534 1.38000 1.40953 1.42241 1.42251 1.46436 1.48893 1.49991 1.54690 1.55871 1.56107 1.57417 1.58431 1.59900 1.60360 1.64586 1.67849 1.69156 1.69173 1.69444 1.76302 1.76977 1.78765 1.79008 1.80215 1.82158 1.82678 1.83965 1.85735 1.85884 1.86445 1.87185 1.88141 1.88776 1.89557 1.91899 1.92615 1.94617 1.95022 1.95120 1.96282 1.98512 1.98721 1.99999 2.00254 2.02305 2.05784 2.08025 2.08923 2.09781 2.13528 2.16165 2.17774 2.18585 2.20998 2.21464 2.21811 2.22161 2.22783 2.24639 2.28731 2.31282 2.32505 2.33263 2.34114 ETOT 6 -32.305382331227 -8.839E-04 4.297E-04 1.600E-02 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06529 Average Vxc (hartree)= -0.27075 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59277 -0.54351 -0.28096 -0.16268 -0.16268 -0.13491 -0.11304 -0.11304 -0.06616 0.04598 0.04598 0.04911 0.04911 0.12522 0.17725 0.20439 0.26535 0.32581 0.34873 0.34873 0.42005 0.43270 0.43270 0.52709 0.54970 0.56491 0.56491 0.57185 0.57269 0.57269 0.63914 0.68243 0.76053 0.76053 0.84487 0.85512 0.85545 0.85545 0.86515 0.86515 0.87607 0.89237 0.89237 0.90781 0.92909 0.92909 0.93396 0.95912 1.01793 1.01793 1.02506 1.04915 1.07544 1.07544 1.12279 1.13060 1.13060 1.16804 1.21868 1.21868 1.24992 1.24992 1.29681 1.30165 1.35598 1.38210 1.38210 1.40965 1.40965 1.42695 1.47015 1.47015 1.47207 1.50228 1.50228 1.52901 1.57569 1.57569 1.61295 1.63625 1.63625 1.66438 1.66438 1.68251 1.68870 1.68870 1.71096 1.72469 1.75416 1.80225 1.82403 1.82403 1.87629 1.87629 1.93320 1.99416 2.03453 2.03453 2.04170 2.05451 2.06317 2.08407 2.08407 2.15007 2.15963 2.15963 2.17599 2.20214 2.20214 2.20832 2.20832 2.22449 2.26277 2.26733 2.26733 2.29546 2.29759 2.29759 2.32158 2.32418 2.33206 2.33206 2.33678 2.33678 2.36904 2.36971 2.38267 2.38386 2.39438 2.39750 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57793 -0.53606 -0.26467 -0.19381 -0.17398 -0.14653 -0.13809 -0.10753 -0.07667 0.01995 0.03346 0.03590 0.06583 0.14922 0.22065 0.23052 0.30060 0.31380 0.34846 0.36703 0.39080 0.41072 0.44318 0.46621 0.51343 0.51751 0.55817 0.59208 0.62803 0.64524 0.66252 0.70316 0.70695 0.75431 0.76045 0.76138 0.80260 0.82016 0.82130 0.82823 0.85740 0.92592 0.93899 0.94221 0.96764 0.96990 0.99903 1.01487 1.01696 1.04324 1.07683 1.12109 1.12627 1.13097 1.14293 1.14448 1.15944 1.18140 1.19651 1.24985 1.26605 1.26824 1.28106 1.29251 1.31355 1.31614 1.35125 1.36155 1.37419 1.41395 1.44539 1.45045 1.47735 1.48655 1.53088 1.54999 1.57884 1.59526 1.60077 1.65498 1.65646 1.65963 1.68345 1.70744 1.71981 1.73841 1.78875 1.82549 1.82580 1.84107 1.84303 1.85782 1.89446 1.90860 1.91093 1.91363 1.95636 1.97034 1.97580 1.98245 2.01088 2.03911 2.03950 2.05978 2.08192 2.08368 2.09766 2.10422 2.12209 2.12533 2.13612 2.13916 2.15259 2.16638 2.18934 2.19364 2.22886 2.24260 2.25088 2.26512 2.27499 2.29248 2.30749 2.31133 2.33127 2.35037 2.35483 2.38545 2.39646 2.41462 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54238 -0.51866 -0.26563 -0.22473 -0.21595 -0.17103 -0.12781 -0.11480 -0.10506 0.02216 0.02364 0.06365 0.09134 0.19112 0.21952 0.23460 0.27874 0.28273 0.36710 0.37424 0.40108 0.41233 0.47862 0.48705 0.49124 0.50821 0.52802 0.55615 0.62006 0.62078 0.65465 0.68408 0.68554 0.71352 0.72721 0.79766 0.80895 0.81343 0.83952 0.87042 0.88338 0.91188 0.92654 0.95770 0.98819 0.99533 1.00452 1.01274 1.02574 1.03282 1.10021 1.11310 1.13228 1.14770 1.16464 1.18519 1.20605 1.21878 1.23539 1.26624 1.26684 1.32785 1.35435 1.35646 1.36386 1.36815 1.39859 1.40425 1.42852 1.45489 1.47540 1.47970 1.52628 1.54731 1.54994 1.57298 1.57339 1.59279 1.59815 1.60083 1.65823 1.65873 1.67085 1.69245 1.69907 1.70047 1.71318 1.71590 1.72817 1.73664 1.75558 1.79328 1.79754 1.83974 1.86369 1.86553 1.88591 1.89152 1.93454 1.95887 1.96094 1.99261 2.00374 2.02084 2.06525 2.06662 2.06925 2.07723 2.08297 2.10981 2.11159 2.11170 2.13409 2.15509 2.16236 2.16795 2.17333 2.19015 2.20030 2.20669 2.21855 2.25288 2.26058 2.28313 2.30094 2.33448 2.33747 2.34345 2.34805 2.37421 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51994 -0.50840 -0.28915 -0.25032 -0.22019 -0.18442 -0.13658 -0.10080 -0.09437 0.02178 0.03909 0.08343 0.09805 0.15268 0.22541 0.23238 0.27749 0.29114 0.33681 0.36065 0.36073 0.37561 0.48158 0.49646 0.52436 0.52899 0.61081 0.62089 0.62914 0.64100 0.64501 0.64904 0.66959 0.68475 0.70197 0.76977 0.79239 0.79612 0.82048 0.83007 0.89018 0.89385 0.90758 0.91448 0.95443 1.00641 1.00657 1.06956 1.07769 1.09811 1.11630 1.16444 1.16608 1.17063 1.19117 1.21032 1.22098 1.26734 1.26824 1.27484 1.30467 1.32405 1.37218 1.38843 1.39146 1.39766 1.39768 1.41401 1.42082 1.45733 1.49054 1.51426 1.51440 1.52238 1.52391 1.54121 1.54516 1.55902 1.57973 1.61753 1.63181 1.66066 1.66919 1.66989 1.69405 1.70083 1.71179 1.73238 1.74341 1.75626 1.78071 1.78629 1.79768 1.79989 1.81962 1.82566 1.84593 1.86871 1.87115 1.89636 1.90188 1.95980 1.97292 1.98003 1.98940 1.99083 2.00289 2.02202 2.05483 2.07246 2.07458 2.08317 2.11178 2.13259 2.16400 2.16672 2.17570 2.18654 2.20004 2.23036 2.25360 2.25596 2.25855 2.25914 2.28727 2.29932 2.33865 2.34660 2.34884 2.36286 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55224 -0.52326 -0.25233 -0.21289 -0.20285 -0.18442 -0.13985 -0.10644 -0.09285 0.00705 0.03255 0.03777 0.09513 0.18428 0.24479 0.26059 0.30860 0.30912 0.34326 0.36815 0.37779 0.40243 0.40328 0.48473 0.49977 0.53351 0.56266 0.57379 0.58098 0.60479 0.66451 0.67846 0.70701 0.73435 0.75811 0.77826 0.78688 0.83944 0.85630 0.86371 0.88987 0.90037 0.92609 0.94479 0.98707 0.99048 1.00196 1.01687 1.02529 1.03173 1.08351 1.09945 1.13087 1.13799 1.17893 1.19210 1.21014 1.22814 1.24819 1.27062 1.27761 1.28270 1.30138 1.32690 1.34137 1.35894 1.36342 1.38536 1.41864 1.41878 1.45458 1.48474 1.48643 1.49925 1.52621 1.54378 1.56867 1.56942 1.58791 1.61957 1.65599 1.69063 1.69853 1.70535 1.73371 1.75754 1.76039 1.78282 1.79705 1.79939 1.81076 1.84435 1.85377 1.86168 1.88465 1.88640 1.91585 1.91642 1.94288 1.94603 1.97244 1.98580 1.99500 2.00573 2.01163 2.02497 2.04566 2.05158 2.06180 2.11087 2.11101 2.11822 2.12505 2.13460 2.13783 2.15969 2.17997 2.20279 2.21478 2.23665 2.25960 2.27084 2.28216 2.30547 2.32286 2.33719 2.34430 2.36497 2.36574 2.37738 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52081 -0.50761 -0.27053 -0.25114 -0.21096 -0.18690 -0.15759 -0.13073 -0.08403 0.02056 0.04172 0.06216 0.10678 0.18769 0.24680 0.26835 0.28989 0.30145 0.32540 0.37085 0.37119 0.40836 0.44356 0.46821 0.47721 0.51261 0.53703 0.54729 0.60843 0.61361 0.66238 0.66429 0.70499 0.73807 0.74550 0.74760 0.78245 0.83889 0.84747 0.89402 0.89461 0.91419 0.93294 0.96229 0.97358 1.00107 1.02561 1.04876 1.05410 1.08221 1.08643 1.11402 1.14494 1.16586 1.16935 1.20763 1.21047 1.26940 1.27587 1.28491 1.29853 1.30883 1.32385 1.36289 1.37054 1.38847 1.39868 1.41446 1.44129 1.45816 1.48570 1.48964 1.50853 1.51395 1.54865 1.54885 1.56453 1.57047 1.60386 1.61532 1.62847 1.64971 1.65005 1.67437 1.67459 1.72835 1.73717 1.73757 1.75437 1.78461 1.79090 1.80408 1.81178 1.83113 1.84330 1.85299 1.86100 1.86883 1.89108 1.92838 1.93820 1.94737 1.97281 1.97663 1.99310 2.00265 2.02090 2.02370 2.04291 2.06328 2.07447 2.11376 2.11690 2.12728 2.14774 2.14815 2.16542 2.17416 2.18061 2.21131 2.21783 2.23125 2.23515 2.26228 2.28023 2.28180 2.30618 2.31065 2.34498 2.35619 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50932 -0.50038 -0.26885 -0.24238 -0.22574 -0.19923 -0.17984 -0.14399 -0.06529 0.00289 0.05163 0.07156 0.12914 0.19881 0.20879 0.29020 0.32410 0.36268 0.36304 0.36802 0.38936 0.40951 0.41793 0.42771 0.43910 0.44143 0.52493 0.55710 0.58660 0.60282 0.60618 0.62090 0.65321 0.76106 0.78612 0.81957 0.83719 0.87468 0.88164 0.90215 0.92355 0.92963 0.93174 0.96116 0.98153 0.99945 1.04453 1.05108 1.06930 1.09122 1.10568 1.11229 1.14630 1.16906 1.18821 1.20787 1.21679 1.22415 1.28006 1.29121 1.29208 1.30097 1.31322 1.32961 1.34098 1.36531 1.37976 1.40934 1.42164 1.42201 1.46378 1.48800 1.49935 1.54683 1.55812 1.56008 1.57306 1.58332 1.59790 1.60245 1.64519 1.67717 1.69136 1.69169 1.69409 1.76238 1.76894 1.78699 1.78877 1.80085 1.82006 1.82588 1.83807 1.85628 1.85775 1.86242 1.87015 1.88022 1.88652 1.89340 1.91760 1.92411 1.94531 1.94836 1.94983 1.96121 1.98397 1.98611 1.99871 2.00114 2.02172 2.05667 2.07891 2.08930 2.09667 2.13388 2.16033 2.17649 2.18467 2.20964 2.21339 2.21664 2.22035 2.22694 2.24568 2.28589 2.31194 2.32387 2.33189 2.33917 ETOT 7 -32.305383585918 -1.255E-06 2.455E-04 1.177E-03 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06502 Average Vxc (hartree)= -0.27077 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59251 -0.54326 -0.28071 -0.16242 -0.16242 -0.13468 -0.11288 -0.11288 -0.06609 0.04617 0.04617 0.04934 0.04934 0.12449 0.17743 0.20408 0.26567 0.32542 0.34899 0.34899 0.42022 0.43297 0.43297 0.52677 0.55008 0.56513 0.56513 0.57194 0.57293 0.57293 0.63937 0.68265 0.76069 0.76069 0.84455 0.85429 0.85467 0.85467 0.86514 0.86514 0.87610 0.89155 0.89155 0.90727 0.92876 0.92876 0.93367 0.95874 1.01747 1.01747 1.02472 1.04877 1.07512 1.07512 1.12250 1.13025 1.13025 1.16783 1.21851 1.21851 1.24955 1.24955 1.29653 1.30139 1.35592 1.38184 1.38184 1.40964 1.40964 1.42657 1.47036 1.47036 1.47185 1.50226 1.50226 1.52874 1.57557 1.57557 1.61297 1.63626 1.63626 1.66453 1.66453 1.68271 1.68856 1.68856 1.71069 1.72491 1.75406 1.80226 1.82378 1.82378 1.87610 1.87610 1.93301 1.99404 2.03473 2.03473 2.04149 2.05442 2.06343 2.08396 2.08396 2.15027 2.15960 2.15960 2.17615 2.20233 2.20233 2.20830 2.20830 2.22467 2.26255 2.26729 2.26729 2.29525 2.29749 2.29749 2.32137 2.32351 2.33225 2.33225 2.33618 2.33618 2.36831 2.36868 2.38238 2.38341 2.39308 2.39771 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57767 -0.53581 -0.26441 -0.19355 -0.17377 -0.14627 -0.13792 -0.10734 -0.07658 0.02017 0.03366 0.03613 0.06602 0.14841 0.22038 0.23074 0.30083 0.31407 0.34815 0.36732 0.39104 0.41092 0.44346 0.46637 0.51368 0.51763 0.55789 0.59230 0.62800 0.64456 0.66276 0.70315 0.70689 0.75361 0.76043 0.76144 0.80196 0.82004 0.82111 0.82834 0.85711 0.92554 0.93892 0.94199 0.96733 0.96948 0.99892 1.01428 1.01611 1.04316 1.07657 1.12075 1.12597 1.13066 1.14253 1.14435 1.15916 1.18099 1.19611 1.24984 1.26622 1.26806 1.28118 1.29214 1.31339 1.31590 1.35097 1.36131 1.37411 1.41385 1.44523 1.45024 1.47703 1.48635 1.53061 1.54986 1.57849 1.59515 1.60078 1.65520 1.65631 1.65953 1.68339 1.70756 1.71964 1.73837 1.78861 1.82545 1.82590 1.84114 1.84290 1.85796 1.89437 1.90846 1.91107 1.91352 1.95641 1.97035 1.97536 1.98227 2.01022 2.03902 2.03966 2.05959 2.08170 2.08365 2.09756 2.10403 2.12195 2.12516 2.13584 2.13896 2.15279 2.16630 2.18922 2.19345 2.22893 2.24263 2.25093 2.26504 2.27504 2.29243 2.30752 2.31124 2.33109 2.35032 2.35419 2.38492 2.39632 2.41332 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54212 -0.51842 -0.26536 -0.22450 -0.21573 -0.17085 -0.12761 -0.11456 -0.10487 0.02241 0.02382 0.06385 0.09151 0.19065 0.21969 0.23475 0.27876 0.28263 0.36701 0.37427 0.40131 0.41230 0.47826 0.48716 0.49151 0.50777 0.52828 0.55601 0.61984 0.62097 0.65434 0.68351 0.68547 0.71287 0.72702 0.79737 0.80851 0.81336 0.83939 0.87023 0.88331 0.91202 0.92660 0.95783 0.98807 0.99552 1.00453 1.01272 1.02574 1.03270 1.10017 1.11297 1.13212 1.14781 1.16432 1.18504 1.20541 1.21853 1.23482 1.26600 1.26683 1.32773 1.35423 1.35608 1.36364 1.36811 1.39844 1.40429 1.42822 1.45451 1.47540 1.47935 1.52618 1.54713 1.54970 1.57291 1.57321 1.59260 1.59808 1.60059 1.65803 1.65849 1.67075 1.69186 1.69896 1.70018 1.71319 1.71570 1.72825 1.73635 1.75511 1.79321 1.79730 1.83947 1.86349 1.86521 1.88563 1.89133 1.93428 1.95874 1.96073 1.99260 2.00357 2.02080 2.06517 2.06667 2.06905 2.07714 2.08316 2.10965 2.11134 2.11156 2.13417 2.15469 2.16237 2.16779 2.17325 2.19001 2.20021 2.20670 2.21838 2.25246 2.26072 2.28315 2.30081 2.33449 2.33762 2.34335 2.34781 2.37348 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51968 -0.50816 -0.28889 -0.25007 -0.21997 -0.18424 -0.13640 -0.10056 -0.09417 0.02204 0.03927 0.08367 0.09823 0.15292 0.22569 0.23248 0.27764 0.29083 0.33600 0.36048 0.36090 0.37518 0.48128 0.49626 0.52420 0.52922 0.61090 0.62103 0.62915 0.64122 0.64501 0.64872 0.66891 0.68457 0.70200 0.76918 0.79205 0.79574 0.82018 0.82978 0.89038 0.89408 0.90786 0.91435 0.95423 1.00628 1.00629 1.06946 1.07790 1.09814 1.11593 1.16446 1.16613 1.17086 1.19140 1.21032 1.22113 1.26758 1.26815 1.27492 1.30473 1.32398 1.37222 1.38843 1.39158 1.39711 1.39713 1.41333 1.42015 1.45700 1.49025 1.51398 1.51431 1.52214 1.52318 1.54095 1.54470 1.55845 1.57962 1.61771 1.63159 1.66028 1.66899 1.66959 1.69403 1.70072 1.71178 1.73257 1.74317 1.75625 1.78028 1.78618 1.79715 1.79973 1.81926 1.82529 1.84549 1.86811 1.87080 1.89635 1.90153 1.95973 1.97262 1.97983 1.98904 1.99048 2.00287 2.02184 2.05475 2.07263 2.07459 2.08328 2.11170 2.13241 2.16386 2.16649 2.17547 2.18639 2.20013 2.23013 2.25346 2.25590 2.25855 2.25892 2.28703 2.29939 2.33839 2.34637 2.34867 2.36241 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55198 -0.52301 -0.25207 -0.21265 -0.20262 -0.18424 -0.13962 -0.10626 -0.09266 0.00728 0.03276 0.03798 0.09531 0.18352 0.24466 0.26081 0.30871 0.30939 0.34328 0.36838 0.37793 0.40251 0.40349 0.48479 0.49994 0.53332 0.56255 0.57299 0.58027 0.60473 0.66423 0.67837 0.70708 0.73406 0.75828 0.77800 0.78709 0.83935 0.85641 0.86395 0.88962 0.90019 0.92589 0.94389 0.98681 0.99019 1.00202 1.01661 1.02493 1.03168 1.08340 1.09932 1.13072 1.13785 1.17875 1.19201 1.21006 1.22821 1.24831 1.27060 1.27704 1.28280 1.30083 1.32673 1.34107 1.35871 1.36310 1.38500 1.41838 1.41871 1.45429 1.48454 1.48620 1.49921 1.52608 1.54349 1.56840 1.56917 1.58771 1.61947 1.65558 1.69062 1.69824 1.70499 1.73364 1.75740 1.76034 1.78289 1.79703 1.79916 1.81080 1.84405 1.85364 1.86158 1.88481 1.88628 1.91592 1.91640 1.94271 1.94605 1.97248 1.98552 1.99510 2.00567 2.01177 2.02489 2.04553 2.05115 2.06102 2.11072 2.11074 2.11792 2.12466 2.13439 2.13759 2.15951 2.17985 2.20266 2.21462 2.23648 2.25955 2.27075 2.28201 2.30539 2.32278 2.33710 2.34416 2.36472 2.36563 2.37706 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52055 -0.50737 -0.27028 -0.25091 -0.21075 -0.18670 -0.15737 -0.13056 -0.08379 0.02073 0.04197 0.06237 0.10698 0.18788 0.24654 0.26851 0.28993 0.30166 0.32537 0.37051 0.37106 0.40800 0.44362 0.46796 0.47736 0.51201 0.53681 0.54697 0.60827 0.61344 0.66213 0.66414 0.70490 0.73813 0.74563 0.74764 0.78240 0.83888 0.84751 0.89361 0.89446 0.91392 0.93290 0.96224 0.97355 1.00114 1.02569 1.04858 1.05403 1.08210 1.08627 1.11374 1.14465 1.16570 1.16944 1.20749 1.21044 1.26934 1.27583 1.28504 1.29843 1.30862 1.32379 1.36255 1.37052 1.38801 1.39867 1.41441 1.44115 1.45807 1.48558 1.48925 1.50865 1.51359 1.54852 1.54873 1.56434 1.57021 1.60352 1.61515 1.62820 1.64946 1.64971 1.67408 1.67448 1.72790 1.73693 1.73755 1.75414 1.78431 1.79081 1.80382 1.81155 1.83079 1.84308 1.85281 1.86092 1.86864 1.89093 1.92813 1.93799 1.94734 1.97263 1.97654 1.99307 2.00251 2.02051 2.02349 2.04269 2.06318 2.07415 2.11355 2.11634 2.12694 2.14733 2.14799 2.16523 2.17394 2.18040 2.21091 2.21756 2.23089 2.23498 2.26188 2.28000 2.28160 2.30584 2.31046 2.34452 2.35540 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50906 -0.50015 -0.26862 -0.24220 -0.22544 -0.19902 -0.17960 -0.14384 -0.06502 0.00304 0.05185 0.07179 0.12933 0.19911 0.20899 0.29043 0.32383 0.36221 0.36314 0.36761 0.38964 0.40925 0.41812 0.42700 0.43872 0.44132 0.52458 0.55688 0.58632 0.60274 0.60649 0.62060 0.65276 0.76101 0.78600 0.81939 0.83725 0.87473 0.88179 0.90227 0.92383 0.92983 0.93185 0.96117 0.98170 0.99951 1.04464 1.05089 1.06908 1.09067 1.10566 1.11149 1.14553 1.16894 1.18796 1.20770 1.21647 1.22372 1.27987 1.29109 1.29185 1.30055 1.31344 1.32947 1.34079 1.36549 1.37988 1.40952 1.42163 1.42208 1.46382 1.48799 1.49939 1.54696 1.55815 1.55991 1.57291 1.58313 1.59782 1.60229 1.64497 1.67702 1.69156 1.69188 1.69415 1.76235 1.76886 1.78704 1.78851 1.80051 1.81968 1.82580 1.83749 1.85615 1.85762 1.86156 1.86959 1.88011 1.88617 1.89249 1.91732 1.92325 1.94487 1.94762 1.94953 1.96081 1.98373 1.98587 1.99847 2.00072 2.02121 2.05621 2.07849 2.08910 2.09637 2.13377 2.16003 2.17616 2.18429 2.20951 2.21320 2.21619 2.22005 2.22665 2.24550 2.28558 2.31199 2.32377 2.33186 2.33853 ETOT 8 -32.305383866631 -2.807E-07 2.540E-04 2.644E-05 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06502 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16242 -0.16242 -0.13460 -0.11282 -0.11282 -0.06601 0.04624 0.04624 0.04939 0.04939 0.12437 0.17742 0.20408 0.26575 0.32535 0.34908 0.34908 0.42032 0.43305 0.43305 0.52673 0.55016 0.56520 0.56520 0.57195 0.57301 0.57301 0.63946 0.68270 0.76073 0.76073 0.84449 0.85414 0.85453 0.85453 0.86520 0.86520 0.87618 0.89138 0.89138 0.90715 0.92875 0.92875 0.93363 0.95871 1.01736 1.01736 1.02465 1.04868 1.07504 1.07504 1.12248 1.13020 1.13020 1.16779 1.21846 1.21846 1.24949 1.24949 1.29648 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47043 1.47043 1.47183 1.50227 1.50227 1.52872 1.57558 1.57558 1.61298 1.63627 1.63627 1.66459 1.66459 1.68279 1.68855 1.68855 1.71068 1.72500 1.75404 1.80226 1.82376 1.82376 1.87608 1.87608 1.93300 1.99403 2.03478 2.03478 2.04147 2.05442 2.06348 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20833 2.20833 2.22475 2.26253 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33233 2.33233 2.33607 2.33607 2.36815 2.36835 2.38229 2.38316 2.39215 2.39777 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26437 -0.19353 -0.17370 -0.14626 -0.13786 -0.10725 -0.07650 0.02021 0.03372 0.03617 0.06609 0.14828 0.22039 0.23075 0.30090 0.31416 0.34810 0.36741 0.39112 0.41101 0.44355 0.46643 0.51375 0.51767 0.55786 0.59239 0.62799 0.64443 0.66284 0.70320 0.70690 0.75348 0.76043 0.76151 0.80183 0.82006 0.82113 0.82836 0.85705 0.92546 0.93890 0.94196 0.96729 0.96941 0.99895 1.01417 1.01594 1.04320 1.07653 1.12072 1.12594 1.13058 1.14246 1.14433 1.15915 1.18091 1.19602 1.24985 1.26628 1.26802 1.28123 1.29209 1.31336 1.31588 1.35092 1.36130 1.37411 1.41386 1.44521 1.45021 1.47698 1.48632 1.53059 1.54984 1.57844 1.59514 1.60079 1.65527 1.65630 1.65952 1.68340 1.70762 1.71963 1.73837 1.78860 1.82547 1.82593 1.84116 1.84290 1.85801 1.89438 1.90846 1.91114 1.91351 1.95643 1.97039 1.97529 1.98228 2.01009 2.03902 2.03972 2.05955 2.08169 2.08364 2.09756 2.10402 2.12193 2.12514 2.13583 2.13894 2.15283 2.16631 2.18920 2.19341 2.22897 2.24267 2.25098 2.26505 2.27507 2.29244 2.30756 2.31124 2.33107 2.35032 2.35408 2.38482 2.39629 2.41271 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54205 -0.51834 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02241 0.02386 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28259 0.36700 0.37431 0.40137 0.41230 0.47821 0.48721 0.49159 0.50767 0.52836 0.55604 0.61982 0.62106 0.65429 0.68341 0.68549 0.71275 0.72698 0.79737 0.80840 0.81335 0.83940 0.87022 0.88331 0.91208 0.92662 0.95788 0.98807 0.99559 1.00453 1.01274 1.02576 1.03270 1.10017 1.11297 1.13211 1.14785 1.16427 1.18505 1.20529 1.21850 1.23471 1.26601 1.26682 1.32773 1.35423 1.35600 1.36362 1.36812 1.39841 1.40434 1.42818 1.45443 1.47542 1.47928 1.52620 1.54712 1.54967 1.57293 1.57320 1.59257 1.59809 1.60055 1.65801 1.65846 1.67075 1.69176 1.69897 1.70014 1.71322 1.71566 1.72831 1.73633 1.75502 1.79319 1.79729 1.83942 1.86344 1.86518 1.88560 1.89131 1.93425 1.95873 1.96070 1.99263 2.00354 2.02082 2.06516 2.06671 2.06903 2.07714 2.08321 2.10964 2.11132 2.11155 2.13421 2.15462 2.16239 2.16778 2.17326 2.19000 2.20020 2.20671 2.21838 2.25237 2.26078 2.28318 2.30080 2.33452 2.33767 2.34335 2.34779 2.37316 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50808 -0.28882 -0.24999 -0.21992 -0.18418 -0.13632 -0.10048 -0.09412 0.02200 0.03929 0.08373 0.09830 0.15298 0.22579 0.23251 0.27771 0.29078 0.33583 0.36048 0.36095 0.37510 0.48126 0.49623 0.52416 0.52930 0.61095 0.62110 0.62916 0.64131 0.64505 0.64869 0.66880 0.68454 0.70201 0.76905 0.79203 0.79566 0.82016 0.82975 0.89043 0.89414 0.90795 0.91435 0.95421 1.00625 1.00627 1.06944 1.07796 1.09816 1.11588 1.16450 1.16616 1.17090 1.19144 1.21034 1.22120 1.26766 1.26815 1.27495 1.30477 1.32399 1.37222 1.38848 1.39165 1.39702 1.39704 1.41322 1.42003 1.45694 1.49025 1.51396 1.51430 1.52213 1.52303 1.54093 1.54459 1.55832 1.57962 1.61777 1.63155 1.66023 1.66898 1.66956 1.69403 1.70073 1.71182 1.73264 1.74314 1.75628 1.78020 1.78620 1.79706 1.79972 1.81922 1.82525 1.84541 1.86798 1.87076 1.89636 1.90150 1.95974 1.97257 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07270 2.07459 2.08333 2.11169 2.13239 2.16385 2.16645 2.17544 2.18636 2.20016 2.23010 2.25344 2.25590 2.25858 2.25890 2.28701 2.29943 2.33836 2.34635 2.34866 2.36219 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52293 -0.25202 -0.21260 -0.20255 -0.18417 -0.13956 -0.10617 -0.09263 0.00732 0.03278 0.03803 0.09537 0.18340 0.24468 0.26087 0.30872 0.30947 0.34327 0.36843 0.37799 0.40255 0.40357 0.48483 0.50002 0.53329 0.56256 0.57285 0.58013 0.60476 0.66423 0.67840 0.70709 0.73400 0.75833 0.77797 0.78716 0.83936 0.85644 0.86405 0.88958 0.90019 0.92587 0.94371 0.98677 0.99018 1.00206 1.01656 1.02490 1.03167 1.08341 1.09929 1.13069 1.13784 1.17874 1.19201 1.21006 1.22825 1.24837 1.27060 1.27695 1.28286 1.30073 1.32672 1.34101 1.35869 1.36309 1.38493 1.41833 1.41871 1.45422 1.48452 1.48616 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76035 1.78294 1.79703 1.79912 1.81082 1.84401 1.85364 1.86157 1.88487 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99516 2.00570 2.01182 2.02489 2.04553 2.05108 2.06087 2.11070 2.11070 2.11789 2.12458 2.13436 2.13758 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27077 2.28200 2.30540 2.32279 2.33710 2.34416 2.36468 2.36564 2.37699 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50729 -0.27021 -0.25083 -0.21069 -0.18662 -0.15729 -0.13047 -0.08377 0.02076 0.04195 0.06244 0.10703 0.18794 0.24651 0.26858 0.28995 0.30174 0.32536 0.37044 0.37108 0.40793 0.44367 0.46791 0.47744 0.51190 0.53680 0.54692 0.60825 0.61344 0.66212 0.66412 0.70490 0.73817 0.74570 0.74766 0.78241 0.83891 0.84754 0.89354 0.89445 0.91389 0.93292 0.96223 0.97359 1.00116 1.02575 1.04858 1.05402 1.08210 1.08625 1.11371 1.14461 1.16568 1.16949 1.20748 1.21047 1.26936 1.27583 1.28506 1.29844 1.30859 1.32381 1.36251 1.37054 1.38793 1.39869 1.41441 1.44116 1.45807 1.48559 1.48918 1.50871 1.51352 1.54851 1.54874 1.56434 1.57017 1.60348 1.61515 1.62815 1.64945 1.64966 1.67403 1.67450 1.72783 1.73690 1.73757 1.75411 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86861 1.89093 1.92809 1.93797 1.94736 1.97260 1.97655 1.99309 2.00251 2.02045 2.02348 2.04266 2.06318 2.07410 2.11354 2.11624 2.12689 2.14726 2.14800 2.16523 2.17391 2.18038 2.21083 2.21754 2.23084 2.23498 2.26179 2.27999 2.28157 2.30579 2.31046 2.34439 2.35509 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50007 -0.26855 -0.24210 -0.22538 -0.19896 -0.17950 -0.14376 -0.06502 0.00307 0.05192 0.07179 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36321 0.36755 0.38971 0.40924 0.41822 0.42684 0.43865 0.44131 0.52457 0.55684 0.58629 0.60276 0.60653 0.62056 0.65269 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92391 0.92991 0.93187 0.96117 0.98176 0.99956 1.04468 1.05089 1.06907 1.09058 1.10570 1.11135 1.14537 1.16892 1.18797 1.20770 1.21647 1.22361 1.27983 1.29109 1.29183 1.30049 1.31348 1.32947 1.34077 1.36552 1.37993 1.40959 1.42166 1.42211 1.46387 1.48802 1.49940 1.54700 1.55816 1.55989 1.57290 1.58311 1.59782 1.60226 1.64496 1.67702 1.69165 1.69192 1.69419 1.76238 1.76886 1.78711 1.78849 1.80048 1.81963 1.82583 1.83738 1.85616 1.85766 1.86140 1.86948 1.88011 1.88611 1.89230 1.91731 1.92307 1.94477 1.94745 1.94952 1.96077 1.98369 1.98584 1.99845 2.00064 2.02110 2.05613 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21613 2.22001 2.22660 2.24547 2.28553 2.31204 2.32376 2.33188 2.33826 ETOT 9 -32.305383875431 -8.800E-09 1.648E-04 2.853E-06 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20409 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84449 0.85413 0.85452 0.85452 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92876 0.92876 0.93363 0.95872 1.01735 1.01735 1.02464 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16778 1.21846 1.21846 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63626 1.63626 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20833 2.20833 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33232 2.33232 2.33606 2.33606 2.36812 2.36823 2.38222 2.38295 2.39137 2.39774 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10725 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55785 0.59239 0.62798 0.64442 0.66283 0.70320 0.70690 0.75348 0.76042 0.76150 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99895 1.01417 1.01593 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15915 1.18090 1.19601 1.24984 1.26628 1.26802 1.28123 1.29208 1.31336 1.31587 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85800 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08169 2.08364 2.09755 2.10402 2.12193 2.12513 2.13583 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41240 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51834 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02386 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68549 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00452 1.01273 1.02575 1.03270 1.10017 1.11297 1.13211 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32772 1.35422 1.35599 1.36362 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57320 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69897 1.70013 1.71321 1.71566 1.72830 1.73633 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88559 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02081 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37301 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27771 0.29078 0.33582 0.36049 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79565 0.82016 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38849 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78019 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25857 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36207 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03278 0.03803 0.09537 0.18339 0.24469 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50001 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21006 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36309 1.38492 1.41832 1.41871 1.45421 1.48451 1.48615 1.49922 1.52606 1.54346 1.56836 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27076 2.28200 2.30539 2.32279 2.33710 2.34415 2.36467 2.36564 2.37697 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02076 0.04197 0.06243 0.10702 0.18794 0.24651 0.26858 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70490 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16948 1.20747 1.21047 1.26935 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44115 1.45806 1.48559 1.48917 1.50871 1.51352 1.54850 1.54874 1.56434 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93797 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14725 2.14800 2.16523 2.17391 2.18037 2.21083 2.21753 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31045 2.34436 2.35495 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50007 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43864 0.44129 0.52457 0.55683 0.58630 0.60276 0.60652 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34077 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64495 1.67701 1.69165 1.69193 1.69419 1.76238 1.76887 1.78711 1.78850 1.80048 1.81963 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89228 1.91731 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18422 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33186 2.33812 ETOT 10 -32.305383876814 -1.383E-09 1.851E-04 1.271E-07 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21846 1.21846 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63626 1.63626 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20834 2.20834 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33232 2.33232 2.33606 2.33606 2.36811 2.36817 2.38216 2.38278 2.39070 2.39770 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55785 0.59238 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76150 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24984 1.26627 1.26801 1.28122 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85800 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08170 2.08364 2.09755 2.10402 2.12193 2.12513 2.13584 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41223 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02387 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69897 1.70013 1.71321 1.71566 1.72830 1.73634 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88560 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02081 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37294 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51962 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78020 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25857 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36201 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03279 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56836 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27076 2.28200 2.30539 2.32279 2.33711 2.34415 2.36467 2.36564 2.37697 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70489 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16948 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48559 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93798 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14726 2.14800 2.16523 2.17391 2.18037 2.21083 2.21754 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31045 2.34435 2.35487 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38970 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60652 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64496 1.67701 1.69165 1.69193 1.69419 1.76239 1.76887 1.78711 1.78850 1.80049 1.81964 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89229 1.91731 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33186 2.33803 ETOT 11 -32.305383876869 -5.456E-11 1.138E-04 8.229E-09 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21847 1.21847 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63627 1.63627 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20834 2.20834 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33232 2.33232 2.33606 2.33606 2.36811 2.36814 2.38212 2.38264 2.39015 2.39765 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55786 0.59238 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76151 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24985 1.26628 1.26802 1.28122 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85800 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08170 2.08364 2.09755 2.10402 2.12193 2.12513 2.13584 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41214 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02386 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69897 1.70013 1.71321 1.71566 1.72830 1.73634 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88560 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02081 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37290 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51962 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78020 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25858 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36197 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03278 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27077 2.28200 2.30539 2.32279 2.33711 2.34416 2.36467 2.36564 2.37696 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70489 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16949 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48560 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93798 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14726 2.14800 2.16523 2.17391 2.18037 2.21083 2.21754 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31046 2.34435 2.35483 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60652 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64496 1.67701 1.69165 1.69193 1.69419 1.76239 1.76887 1.78711 1.78850 1.80049 1.81964 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89229 1.91732 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33186 2.33798 ETOT 12 -32.305383876870 -8.384E-13 1.216E-04 4.756E-11 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21847 1.21847 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63627 1.63627 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20834 2.20834 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33233 2.33233 2.33606 2.33606 2.36811 2.36813 2.38209 2.38252 2.38971 2.39757 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55786 0.59239 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76151 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24985 1.26628 1.26802 1.28123 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85801 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08170 2.08364 2.09755 2.10402 2.12193 2.12513 2.13584 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41210 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02387 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69898 1.70013 1.71321 1.71566 1.72830 1.73634 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88560 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02082 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37289 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78020 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25858 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36195 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03279 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27077 2.28200 2.30539 2.32279 2.33711 2.34416 2.36467 2.36564 2.37696 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70490 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16949 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48560 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93798 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14726 2.14800 2.16523 2.17391 2.18037 2.21083 2.21754 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31046 2.34434 2.35481 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60653 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64496 1.67701 1.69165 1.69193 1.69419 1.76239 1.76887 1.78711 1.78850 1.80049 1.81964 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89228 1.91732 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33186 2.33795 ETOT 13 -32.305383876870 -7.816E-14 7.123E-05 1.441E-12 prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21847 1.21847 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63627 1.63627 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20834 2.20834 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33233 2.33233 2.33606 2.33606 2.36811 2.36812 2.38207 2.38243 2.38935 2.39746 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55786 0.59239 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76151 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24985 1.26628 1.26802 1.28123 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85801 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08170 2.08364 2.09755 2.10402 2.12193 2.12513 2.13584 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41207 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02387 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69898 1.70013 1.71321 1.71566 1.72830 1.73634 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88560 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02081 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37288 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78020 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25858 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36193 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03279 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27077 2.28200 2.30539 2.32279 2.33711 2.34416 2.36467 2.36564 2.37696 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70489 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16949 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48560 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93798 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14726 2.14800 2.16523 2.17391 2.18037 2.21083 2.21754 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31046 2.34434 2.35480 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60653 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64496 1.67701 1.69165 1.69193 1.69419 1.76239 1.76887 1.78711 1.78850 1.80049 1.81964 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89228 1.91732 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33185 2.33793 At SCF step 13, etot is converged : for the second time, diff in etot= 7.816E-14 < toldfe= 1.000E-12 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.81198604E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.81198604E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.21619986E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.5023E-07; max= 7.1233E-05 0.0000 0.0000 0.0000 1 7.12333E-05 kpt; spin; max resid(k); each band: 8.63E-17 1.07E-16 9.53E-17 2.96E-17 2.96E-17 2.03E-16 3.48E-17 3.47E-17 1.62E-16 5.16E-17 5.16E-17 5.61E-17 5.61E-17 4.91E-16 3.01E-16 4.69E-16 1.76E-16 3.75E-16 7.25E-17 7.26E-17 2.21E-16 1.08E-16 1.08E-16 5.32E-16 1.34E-16 1.50E-16 1.50E-16 3.34E-16 1.56E-16 1.56E-16 2.38E-16 2.89E-16 2.37E-16 2.37E-16 3.53E-16 4.92E-16 3.56E-16 3.57E-16 2.54E-16 2.54E-16 2.00E-16 3.42E-16 3.42E-16 3.00E-16 4.19E-16 4.18E-16 4.84E-16 6.22E-16 3.61E-16 3.61E-16 2.74E-16 4.87E-16 2.75E-16 2.75E-16 2.30E-16 3.86E-16 3.86E-16 3.67E-16 4.16E-16 4.16E-16 5.08E-16 5.08E-16 6.12E-16 4.62E-16 4.10E-16 2.51E-16 2.51E-16 3.89E-16 3.89E-16 3.70E-16 8.04E-17 8.02E-17 2.12E-16 2.99E-16 2.99E-16 3.98E-16 4.90E-16 4.90E-16 5.77E-16 3.69E-16 3.70E-16 2.16E-16 2.16E-16 9.27E-18 3.54E-16 3.54E-16 5.90E-16 2.04E-17 4.68E-16 6.61E-16 2.24E-16 2.24E-16 3.36E-16 3.36E-16 2.60E-16 3.45E-16 1.47E-16 1.47E-16 2.01E-16 3.24E-16 5.88E-17 2.30E-16 2.30E-16 2.34E-16 2.57E-16 2.60E-16 1.86E-16 1.23E-16 1.23E-16 2.44E-16 2.57E-16 3.22E-17 4.28E-16 1.98E-16 1.89E-16 8.10E-14 1.20E-13 1.27E-13 1.73E-11 8.95E-14 1.37E-12 5.52E-12 4.13E-11 7.51E-11 5.05E-08 1.61E-06 2.76E-06 1.31E-05 7.12E-05 3.04E-05 0.1667 0.0000 0.0000 1 5.13189E-06 kpt; spin; max resid(k); each band: 8.65E-17 1.04E-16 9.60E-17 4.95E-17 1.16E-16 3.45E-17 3.76E-17 1.42E-16 9.79E-17 1.75E-16 1.13E-16 5.59E-17 5.20E-17 4.72E-16 4.86E-16 2.37E-16 1.44E-16 1.61E-16 3.72E-16 2.04E-16 6.69E-17 2.31E-16 1.18E-16 3.70E-16 1.64E-16 2.58E-16 5.25E-16 1.77E-16 4.00E-16 4.36E-16 2.33E-16 3.36E-16 4.21E-16 3.50E-16 3.17E-16 5.22E-16 4.84E-16 5.13E-16 3.66E-16 2.36E-16 3.63E-16 3.23E-16 3.86E-16 4.27E-16 3.48E-16 3.74E-16 3.93E-16 3.71E-16 3.32E-16 3.70E-16 4.47E-16 3.82E-16 5.19E-16 4.23E-16 3.27E-16 3.39E-16 4.24E-16 4.72E-16 3.23E-16 4.29E-16 1.66E-16 3.35E-16 1.82E-16 4.81E-16 3.98E-16 2.99E-16 4.03E-16 3.73E-16 3.78E-16 4.05E-16 4.89E-16 2.92E-16 5.06E-16 3.87E-16 4.45E-16 4.59E-16 4.55E-16 5.94E-16 3.60E-16 1.06E-16 2.74E-16 3.27E-16 3.18E-16 2.30E-16 4.06E-16 3.47E-16 4.09E-16 3.39E-16 1.94E-16 3.19E-16 3.55E-16 1.40E-16 3.34E-16 2.64E-16 2.50E-16 3.44E-16 4.73E-16 2.84E-16 4.13E-16 2.10E-16 3.19E-16 3.63E-16 1.32E-16 3.17E-16 2.90E-16 2.02E-16 2.39E-16 2.54E-16 2.61E-16 2.77E-16 2.90E-16 2.80E-16 1.69E-16 2.89E-16 2.52E-16 2.18E-16 2.01E-16 1.93E-16 2.16E-16 2.92E-16 2.80E-16 7.21E-16 7.89E-16 1.24E-15 2.92E-14 1.70E-13 2.44E-13 1.66E-09 8.72E-09 5.13E-06 0.3333 0.0000 0.0000 1 2.05380E-06 kpt; spin; max resid(k); each band: 8.20E-17 9.03E-17 7.95E-17 9.83E-17 8.53E-17 3.97E-17 1.34E-16 5.19E-17 6.58E-17 3.77E-17 1.41E-16 1.62E-16 6.03E-17 4.80E-16 2.61E-16 3.46E-16 4.65E-16 4.20E-16 3.55E-16 5.46E-16 8.97E-17 4.59E-16 4.03E-16 2.98E-16 1.73E-16 5.02E-16 1.38E-16 3.99E-16 5.76E-16 2.13E-16 4.29E-16 3.83E-16 5.77E-16 4.18E-16 4.02E-16 4.74E-16 4.00E-16 3.43E-16 3.76E-16 4.06E-16 3.67E-16 2.66E-16 2.90E-16 2.10E-16 5.48E-16 2.71E-16 4.15E-16 2.97E-16 4.40E-16 3.07E-16 4.31E-16 3.92E-16 3.81E-16 4.05E-16 3.75E-16 3.21E-16 3.79E-16 3.25E-16 4.68E-16 3.77E-16 4.10E-16 3.81E-16 4.15E-16 2.87E-16 4.60E-16 3.98E-16 3.80E-16 4.08E-16 3.53E-16 3.93E-16 4.03E-16 3.79E-16 3.93E-16 4.16E-16 3.74E-16 2.96E-16 3.30E-16 5.56E-16 2.82E-16 3.20E-16 4.12E-16 4.21E-16 4.88E-16 4.19E-16 3.66E-16 4.03E-16 3.86E-16 3.40E-16 3.05E-16 4.48E-16 3.67E-16 4.36E-16 4.36E-16 3.12E-16 2.70E-16 4.46E-16 3.27E-16 2.70E-16 3.29E-16 2.92E-16 2.98E-16 2.21E-16 2.99E-16 3.08E-16 2.65E-16 2.59E-16 1.85E-16 3.27E-16 1.50E-16 2.64E-16 3.19E-16 2.51E-16 2.01E-16 3.01E-16 1.67E-16 2.59E-16 1.82E-16 2.21E-16 3.06E-16 1.85E-16 2.18E-16 4.51E-16 6.06E-16 2.19E-15 4.97E-14 3.34E-11 2.03E-10 3.65E-10 1.18E-10 2.05E-06 0.5000 0.0000 0.0000 1 4.56843E-06 kpt; spin; max resid(k); each band: 7.40E-17 8.01E-17 8.51E-17 1.02E-16 7.73E-17 4.09E-17 1.24E-16 6.42E-17 7.66E-17 1.86E-17 6.14E-17 1.63E-16 6.56E-17 1.95E-16 1.86E-16 4.77E-16 3.44E-16 4.00E-16 5.82E-16 5.81E-16 8.91E-17 4.01E-16 4.40E-16 3.52E-16 4.21E-16 2.55E-16 2.95E-16 2.06E-16 5.84E-16 1.30E-16 6.38E-16 4.57E-16 4.54E-16 4.00E-16 3.46E-16 4.38E-16 4.99E-16 3.95E-16 3.98E-16 3.36E-16 2.00E-16 9.29E-17 9.26E-17 6.31E-16 3.10E-16 3.86E-16 3.73E-16 4.90E-16 2.65E-16 5.28E-16 3.96E-16 3.60E-16 4.27E-16 1.43E-16 2.57E-16 2.96E-16 1.97E-16 1.83E-16 2.66E-16 2.83E-16 2.75E-16 3.58E-16 2.42E-16 2.81E-16 3.56E-16 3.30E-16 3.82E-16 2.60E-16 3.77E-16 5.48E-16 3.80E-16 4.17E-16 3.43E-16 4.68E-16 2.88E-16 4.10E-16 3.40E-16 2.90E-16 3.80E-16 2.83E-16 2.83E-16 4.51E-16 3.33E-16 5.36E-16 2.74E-16 3.43E-16 3.94E-16 1.51E-16 3.78E-16 3.18E-16 5.10E-16 3.02E-16 4.11E-16 4.08E-16 3.89E-16 3.09E-16 4.14E-16 3.88E-16 3.09E-16 2.75E-16 3.99E-16 2.91E-16 2.69E-16 2.33E-16 2.49E-16 3.86E-16 1.97E-16 3.10E-16 2.29E-16 1.80E-16 1.72E-16 1.71E-16 1.96E-16 2.34E-16 2.17E-16 2.66E-16 3.23E-16 3.97E-16 2.34E-16 3.52E-16 7.88E-16 2.08E-15 2.20E-15 8.28E-16 3.48E-14 5.86E-13 4.88E-09 2.78E-08 2.50E-09 4.57E-06 0.1667 0.1667 0.0000 1 1.20101E-07 kpt; spin; max resid(k); each band: 8.36E-17 9.39E-17 8.57E-17 7.63E-17 8.85E-17 8.15E-17 5.91E-17 1.18E-16 5.02E-17 1.43E-16 8.44E-17 1.32E-16 9.87E-17 4.50E-16 4.81E-16 1.43E-16 3.07E-16 2.22E-16 3.16E-16 1.46E-16 2.93E-16 3.02E-16 3.98E-16 3.33E-16 2.53E-16 4.43E-16 4.49E-16 3.34E-16 6.20E-16 4.21E-16 6.43E-16 4.72E-16 3.89E-16 2.90E-16 2.93E-16 3.79E-16 3.20E-16 3.77E-16 2.71E-16 1.88E-16 4.42E-16 4.00E-16 4.20E-16 3.58E-16 4.12E-16 3.47E-16 4.79E-16 4.62E-16 3.57E-16 2.92E-16 5.50E-16 3.23E-16 3.46E-16 4.44E-16 3.82E-16 4.71E-16 2.92E-16 2.93E-16 3.48E-16 3.62E-16 4.38E-16 3.68E-16 3.91E-16 3.67E-16 3.44E-16 3.49E-16 3.80E-16 4.81E-16 3.93E-16 4.04E-16 3.93E-16 5.91E-16 2.73E-16 3.31E-16 4.22E-16 3.29E-16 4.97E-16 3.35E-16 3.64E-16 4.63E-16 4.65E-16 2.69E-16 5.01E-16 3.68E-16 3.77E-16 3.87E-16 2.87E-16 2.66E-16 3.23E-16 2.60E-16 2.91E-16 4.26E-16 3.37E-16 2.76E-16 2.00E-16 3.82E-16 2.72E-16 2.57E-16 2.14E-16 2.59E-16 2.81E-16 3.12E-16 1.62E-16 3.86E-16 2.01E-16 3.81E-16 2.29E-16 3.73E-16 3.07E-16 3.05E-16 2.67E-16 2.34E-16 2.84E-16 4.03E-16 3.03E-16 2.73E-16 2.45E-16 2.82E-16 2.63E-16 2.05E-16 5.05E-16 4.22E-16 1.66E-15 3.72E-15 6.62E-14 7.48E-12 1.36E-12 1.28E-08 7.81E-10 1.20E-07 0.3333 0.1667 0.0000 1 2.72639E-06 kpt; spin; max resid(k); each band: 7.58E-17 8.01E-17 8.31E-17 8.55E-17 8.13E-17 8.34E-17 8.04E-17 1.12E-16 5.52E-17 7.61E-17 5.42E-17 1.28E-16 1.32E-16 2.42E-16 5.48E-16 3.45E-16 3.11E-16 2.77E-16 3.80E-16 4.87E-16 6.06E-16 5.47E-16 4.08E-16 4.08E-16 2.78E-16 4.48E-16 4.94E-16 4.34E-16 3.90E-16 5.32E-16 6.81E-16 3.03E-16 4.17E-16 3.82E-16 3.98E-16 3.22E-16 4.43E-16 3.41E-16 2.81E-16 4.00E-16 4.54E-16 4.58E-16 3.59E-16 3.15E-16 4.50E-16 2.70E-16 3.82E-16 4.39E-16 3.59E-16 4.73E-16 4.49E-16 5.01E-16 3.93E-16 3.52E-16 3.69E-16 3.34E-16 4.17E-16 3.23E-16 2.96E-16 2.47E-16 3.80E-16 3.81E-16 3.54E-16 3.46E-16 3.57E-16 3.88E-16 4.38E-16 2.90E-16 3.72E-16 3.54E-16 4.27E-16 4.32E-16 3.08E-16 3.42E-16 3.54E-16 4.13E-16 4.06E-16 3.86E-16 4.69E-16 4.26E-16 3.81E-16 4.83E-16 4.20E-16 3.70E-16 4.20E-16 3.55E-16 3.16E-16 3.52E-16 2.97E-16 3.50E-16 3.89E-16 3.52E-16 3.68E-16 3.08E-16 2.49E-16 3.50E-16 3.59E-16 2.59E-16 3.94E-16 2.59E-16 3.13E-16 2.99E-16 3.09E-16 3.33E-16 2.93E-16 2.23E-16 3.94E-16 3.74E-16 3.76E-16 2.64E-16 2.11E-16 2.63E-16 2.59E-16 3.12E-16 2.99E-16 2.93E-16 2.89E-16 3.26E-16 3.01E-16 6.46E-16 7.24E-16 8.75E-16 1.48E-15 7.58E-15 3.69E-14 7.73E-14 1.03E-12 1.03E-11 1.22E-07 2.73E-06 0.3333 0.3333 0.0000 1 2.74347E-06 kpt; spin; max resid(k); each band: 7.01E-17 7.51E-17 7.80E-17 7.47E-17 9.25E-17 8.30E-17 9.86E-17 1.06E-16 5.22E-17 2.30E-17 1.40E-16 8.38E-17 9.76E-17 1.71E-16 2.29E-16 2.87E-16 7.24E-16 3.52E-16 3.55E-16 4.46E-16 1.26E-16 7.27E-16 8.63E-17 7.77E-16 4.04E-16 3.38E-16 4.31E-16 2.24E-16 4.49E-16 6.24E-16 1.12E-16 3.15E-16 4.89E-16 2.55E-16 6.39E-16 4.09E-16 2.89E-16 3.44E-16 2.49E-16 2.28E-16 8.73E-17 1.81E-16 4.61E-16 2.86E-16 2.46E-16 2.52E-16 1.84E-16 5.43E-16 4.12E-16 3.32E-16 3.76E-16 3.44E-16 5.61E-16 3.46E-16 4.01E-16 4.88E-16 4.37E-16 3.61E-16 3.01E-16 3.16E-16 5.14E-16 2.91E-16 2.96E-16 2.62E-16 3.25E-16 1.45E-16 1.69E-16 1.78E-16 3.22E-16 2.61E-16 3.61E-16 3.55E-16 2.32E-16 2.26E-16 2.41E-16 3.00E-16 4.98E-16 3.78E-16 4.95E-16 5.46E-16 3.55E-16 4.68E-16 2.49E-16 2.56E-16 2.38E-16 3.76E-16 3.21E-16 2.11E-16 2.86E-16 2.83E-16 1.64E-16 2.16E-16 4.05E-16 1.77E-16 2.35E-16 2.30E-16 2.48E-16 3.33E-16 2.76E-16 3.26E-16 4.19E-16 3.63E-16 3.15E-16 2.29E-16 3.98E-16 5.63E-16 2.46E-16 3.09E-16 2.78E-16 1.75E-16 2.27E-16 1.41E-16 1.95E-16 2.83E-16 4.24E-16 2.94E-16 3.46E-16 2.46E-16 2.45E-16 3.91E-16 4.47E-16 5.27E-16 3.64E-16 3.82E-16 2.71E-15 8.26E-13 1.40E-09 2.08E-08 5.04E-08 2.74E-06 reduced coordinates (array xred) for 3 atoms 0.333333333347 0.666666666688 0.000000000000 0.666666666680 0.333333333354 0.147871058607 0.666666666680 0.333333333354 -0.147871058607 rms dE/dt= 3.3511E-01; max dE/dt= 7.1089E-01; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.710885475275 3 0.000000000000 0.000000000000 0.710885475275 cartesian coordinates (angstrom) at end: 1 1.57999987940000 0.91221335568000 0.00000000000000 2 1.57999987940000 -0.91221335563900 1.56499988050000 3 1.57999987940000 -0.91221335563900 -1.56499988050000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.03554427376375 3 0.00000000000000 0.00000000000000 -0.03554427376375 frms,max,avg= 1.6755731E-02 3.5544274E-02 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 1.82775989160113 3 0.00000000000000 0.00000000000000 -1.82775989160113 frms,max,avg= 8.6161428E-01 1.8277599E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.971534123909 5.971534123909 20.000000000000 bohr = 3.159999758690 3.159999758690 10.583544171800 angstroms prteigrs : about to open file mos2-1mlo_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.06501 Average Vxc (hartree)= -0.27078 Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband=130, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21847 1.21847 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63627 1.63627 1.66458 1.66458 1.68278 1.68855 1.68855 1.71067 1.72499 1.75403 1.80225 1.82375 1.82375 1.87608 1.87608 1.93299 1.99402 2.03478 2.03478 2.04147 2.05442 2.06349 2.08396 2.08396 2.15030 2.15961 2.15961 2.17623 2.20240 2.20240 2.20834 2.20834 2.22475 2.26252 2.26733 2.26733 2.29522 2.29748 2.29748 2.32133 2.32340 2.33233 2.33233 2.33606 2.33606 2.36811 2.36812 2.38207 2.38243 2.38935 2.39746 kpt# 2, nband=130, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55786 0.59239 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76151 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24985 1.26628 1.26802 1.28123 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 1.65630 1.65952 1.68339 1.70761 1.71962 1.73837 1.78859 1.82547 1.82593 1.84116 1.84290 1.85801 1.89438 1.90846 1.91114 1.91351 1.95642 1.97039 1.97529 1.98228 2.01008 2.03901 2.03971 2.05954 2.08170 2.08364 2.09755 2.10402 2.12193 2.12513 2.13584 2.13894 2.15283 2.16631 2.18919 2.19341 2.22897 2.24267 2.25098 2.26504 2.27506 2.29244 2.30756 2.31123 2.33107 2.35032 2.35408 2.38480 2.39628 2.41207 kpt# 3, nband=130, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02387 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 1.65801 1.65846 1.67074 1.69175 1.69898 1.70013 1.71321 1.71566 1.72830 1.73634 1.75501 1.79318 1.79730 1.83941 1.86343 1.86518 1.88560 1.89131 1.93424 1.95873 1.96070 1.99263 2.00354 2.02081 2.06516 2.06671 2.06902 2.07713 2.08321 2.10963 2.11131 2.11155 2.13420 2.15462 2.16238 2.16778 2.17325 2.19000 2.20019 2.20670 2.21839 2.25236 2.26078 2.28317 2.30080 2.33452 2.33767 2.34334 2.34778 2.37288 kpt# 4, nband=130, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 1.63154 1.66023 1.66897 1.66956 1.69403 1.70074 1.71182 1.73263 1.74314 1.75627 1.78020 1.78621 1.79705 1.79971 1.81921 1.82525 1.84540 1.86797 1.87076 1.89636 1.90151 1.95974 1.97256 1.97981 1.98898 1.99044 2.00288 2.02182 2.05475 2.07269 2.07459 2.08332 2.11169 2.13239 2.16385 2.16645 2.17543 2.18636 2.20016 2.23010 2.25344 2.25590 2.25858 2.25890 2.28700 2.29943 2.33835 2.34634 2.34865 2.36193 kpt# 5, nband=130, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03279 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 1.65551 1.69061 1.69821 1.70493 1.73367 1.75739 1.76033 1.78294 1.79702 1.79912 1.81082 1.84401 1.85364 1.86157 1.88486 1.88628 1.91594 1.91642 1.94270 1.94607 1.97251 1.98549 1.99515 2.00570 2.01182 2.02489 2.04553 2.05107 2.06085 2.11070 2.11070 2.11789 2.12457 2.13435 2.13759 2.15951 2.17984 2.20266 2.21459 2.23646 2.25957 2.27077 2.28200 2.30539 2.32279 2.33711 2.34416 2.36467 2.36564 2.37696 kpt# 6, nband=130, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70489 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16949 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48560 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 1.62814 1.64945 1.64965 1.67402 1.67450 1.72782 1.73689 1.73757 1.75410 1.78428 1.79082 1.80376 1.81153 1.83072 1.84305 1.85280 1.86093 1.86860 1.89093 1.92809 1.93798 1.94735 1.97260 1.97655 1.99308 2.00251 2.02044 2.02348 2.04265 2.06318 2.07410 2.11354 2.11623 2.12689 2.14726 2.14800 2.16523 2.17391 2.18037 2.21083 2.21754 2.23083 2.23498 2.26178 2.27999 2.28156 2.30578 2.31046 2.34434 2.35480 kpt# 7, nband=130, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60653 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 1.64496 1.67701 1.69165 1.69193 1.69419 1.76239 1.76887 1.78711 1.78850 1.80049 1.81964 1.82584 1.83738 1.85617 1.85767 1.86139 1.86947 1.88011 1.88610 1.89228 1.91732 1.92305 1.94475 1.94743 1.94953 1.96078 1.98369 1.98584 1.99845 2.00063 2.02109 2.05612 2.07845 2.08906 2.09634 2.13375 2.15998 2.17610 2.18423 2.20948 2.21318 2.21612 2.22000 2.22660 2.24547 2.28553 2.31203 2.32375 2.33185 2.33793 Total charge density [el/Bohr^3] , Maximum= 1.7943E-01 at reduced coord. 0.6667 0.3333 0.8000 ,Next maximum= 1.7943E-01 at reduced coord. 0.6667 0.3333 0.2000 , Minimum= 6.4089E-06 at reduced coord. 0.1111 0.5556 0.5000 ,Next minimum= 6.4089E-06 at reduced coord. 0.4444 0.5556 0.5000 , Integrated= 1.8000E+01 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.50875871740734E+01 Hartree energy = 3.20798084050745E+01 XC energy = -1.12829472280593E+01 Ewald energy = 3.43830833334113E+00 PspCore energy = 2.74661309039029E+00 Loc. psp. energy= -7.15210573048832E+01 NL psp energy= -2.85369634680638E+00 >>>>>>>>> Etotal= -3.23053838768696E+01 Other information on the energy : Total energy(eV)= -8.79074201418155E+02 ; Band energy (Ha)= -4.5619017989E+00 -------------------------------------------------------------------------------- ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 -152.953371283775 3 0.000000000000 -0.000000000000 152.953371283774 nonlocal contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 3.331622494912 3 0.000000000000 0.000000000000 -3.331622494912 local psp contribution to red. grads 1 0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 148.906267473612 3 -0.000000000000 0.000000000000 -148.906267473612 core charge xc contribution to reduced grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.004595486321 3 0.000000000000 -0.000000000000 -0.004595486321 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000353655 3 0.000000000000 0.000000000000 -0.000000353655 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.81198604E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.81198604E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.21619986E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2399E+01 GPa] - sigma(1 1)= 2.29836526E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.29836526E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.12307894E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - nproc = 7 mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 2.9857671 -5.1715003 0.0000000 G(1)= 0.1674612 -0.0966837 0.0000000 R(2)= 2.9857671 5.1715003 0.0000000 G(2)= 0.1674612 0.0966837 0.0000000 R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000 Unit cell volume ucvol= 6.1763580E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 60 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file mos2-1mlo_DS1_WFK P newkpt: treating 80 bands with npw= 923 for ikpt= 1 by node 0 P newkpt: treating 80 bands with npw= 937 for ikpt= 2 by node 1 P newkpt: treating 80 bands with npw= 938 for ikpt= 3 by node 2 P newkpt: treating 80 bands with npw= 948 for ikpt= 4 by node 3 P newkpt: treating 80 bands with npw= 930 for ikpt= 5 by node 4 P newkpt: treating 80 bands with npw= 936 for ikpt= 6 by node 5 P newkpt: treating 80 bands with npw= 924 for ikpt= 7 by node 6 ================================================================================ prteigrs : about to open file mos2-1mlo_DS2_EIG Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 3.31E-17 2.35E-17 7.09E-17 4.45E-17 4.45E-17 4.06E-17 5.04E-17 5.04E-17 8.07E-17 6.10E-17 6.10E-17 6.61E-17 6.61E-17 6.05E-17 6.00E-17 3.44E-17 3.51E-17 7.06E-17 3.37E-17 3.37E-17 6.89E-17 3.80E-17 3.80E-17 4.61E-17 4.31E-17 5.84E-17 5.84E-17 7.29E-17 4.41E-17 4.41E-17 6.41E-17 6.17E-17 8.13E-17 8.13E-17 7.68E-17 7.43E-17 5.62E-17 5.62E-17 3.49E-17 3.49E-17 4.79E-17 7.37E-17 7.37E-17 6.55E-17 4.34E-17 4.34E-17 4.91E-17 7.70E-17 8.88E-17 8.88E-17 6.95E-17 1.20E-16 8.19E-17 8.19E-17 5.42E-17 5.58E-17 5.58E-17 1.04E-16 1.08E-16 1.08E-16 6.10E-17 6.10E-17 1.00E-16 8.01E-17 8.09E-17 5.02E-17 5.02E-17 6.65E-17 6.65E-17 4.26E-17 3.77E-17 3.76E-17 6.06E-17 3.41E-17 3.41E-17 8.67E-17 5.91E-17 5.91E-17 8.90E-17 5.71E-17 -5.9244E-01 -5.4318E-01 -2.8066E-01 -1.6241E-01 -1.6241E-01 -1.3460E-01 -1.1282E-01 -1.1282E-01 -6.6018E-02 4.6232E-02 4.6232E-02 4.9391E-02 4.9391E-02 1.2436E-01 1.7741E-01 2.0410E-01 2.6574E-01 3.2534E-01 3.4907E-01 3.4907E-01 4.2031E-01 4.3305E-01 4.3305E-01 5.2673E-01 5.5015E-01 5.6520E-01 5.6520E-01 5.7195E-01 5.7301E-01 5.7301E-01 6.3945E-01 6.8270E-01 7.6074E-01 7.6074E-01 8.4450E-01 8.5413E-01 8.5453E-01 8.5453E-01 8.6521E-01 8.6521E-01 8.7619E-01 8.9137E-01 8.9137E-01 9.0714E-01 9.2877E-01 9.2877E-01 9.3363E-01 9.5872E-01 1.0173E+00 1.0173E+00 1.0246E+00 1.0487E+00 1.0750E+00 1.0750E+00 1.1225E+00 1.1302E+00 1.1302E+00 1.1678E+00 1.2185E+00 1.2185E+00 1.2495E+00 1.2495E+00 1.2965E+00 1.3014E+00 1.3559E+00 1.3818E+00 1.3818E+00 1.4096E+00 1.4096E+00 1.4265E+00 1.4704E+00 1.4704E+00 1.4718E+00 1.5023E+00 1.5023E+00 1.5287E+00 1.5756E+00 1.5756E+00 1.6130E+00 1.6363E+00 Non-SCF case, kpt 2 ( 0.16667 0.00000 0.00000), residuals and eigenvalues= 3.28E-17 2.51E-17 6.98E-17 4.97E-17 5.89E-17 4.94E-17 4.94E-17 3.84E-17 7.11E-17 8.23E-17 6.80E-17 7.11E-17 6.65E-17 5.85E-17 4.00E-17 5.68E-17 4.83E-17 3.83E-17 7.47E-17 3.99E-17 3.64E-17 6.21E-17 3.20E-17 6.67E-17 6.27E-17 7.81E-17 5.44E-17 4.82E-17 8.19E-17 6.47E-17 5.07E-17 5.12E-17 6.96E-17 5.95E-17 6.63E-17 7.20E-17 9.06E-17 7.31E-17 3.87E-17 8.21E-17 8.48E-17 7.41E-17 8.29E-17 4.33E-17 5.90E-17 6.55E-17 4.81E-17 7.48E-17 5.87E-17 5.27E-17 1.05E-16 4.54E-17 7.40E-17 1.04E-16 7.18E-17 8.42E-17 5.95E-17 8.77E-17 8.02E-17 6.64E-17 3.63E-17 6.59E-17 4.19E-17 7.05E-17 8.05E-17 5.57E-17 8.33E-17 4.95E-17 7.05E-17 4.97E-17 9.79E-17 7.21E-17 7.41E-17 6.36E-17 6.27E-17 7.36E-17 6.09E-17 8.05E-17 5.44E-17 3.54E-17 -5.7760E-01 -5.3573E-01 -2.6436E-01 -1.9352E-01 -1.7371E-01 -1.4625E-01 -1.3786E-01 -1.0726E-01 -7.6510E-02 2.0214E-02 3.3717E-02 3.6179E-02 6.6083E-02 1.4827E-01 2.2040E-01 2.3074E-01 3.0089E-01 3.1415E-01 3.4809E-01 3.6740E-01 3.9111E-01 4.1100E-01 4.4354E-01 4.6643E-01 5.1375E-01 5.1767E-01 5.5786E-01 5.9239E-01 6.2798E-01 6.4443E-01 6.6283E-01 7.0320E-01 7.0690E-01 7.5348E-01 7.6042E-01 7.6151E-01 8.0181E-01 8.2007E-01 8.2114E-01 8.2837E-01 8.5705E-01 9.2545E-01 9.3890E-01 9.4196E-01 9.6729E-01 9.6941E-01 9.9896E-01 1.0142E+00 1.0159E+00 1.0432E+00 1.0765E+00 1.1207E+00 1.1259E+00 1.1306E+00 1.1424E+00 1.1443E+00 1.1592E+00 1.1809E+00 1.1960E+00 1.2498E+00 1.2663E+00 1.2680E+00 1.2812E+00 1.2921E+00 1.3134E+00 1.3159E+00 1.3509E+00 1.3613E+00 1.3741E+00 1.4139E+00 1.4452E+00 1.4502E+00 1.4770E+00 1.4863E+00 1.5306E+00 1.5498E+00 1.5784E+00 1.5951E+00 1.6008E+00 1.6553E+00 Non-SCF case, kpt 3 ( 0.33333 0.00000 0.00000), residuals and eigenvalues= 3.27E-17 2.87E-17 5.18E-17 4.56E-17 6.11E-17 4.83E-17 4.60E-17 5.11E-17 5.92E-17 6.17E-17 7.91E-17 7.21E-17 7.44E-17 6.96E-17 7.57E-17 4.75E-17 6.49E-17 8.96E-17 8.06E-17 7.47E-17 6.47E-17 7.86E-17 6.79E-17 4.74E-17 3.26E-17 8.07E-17 3.19E-17 3.79E-17 6.51E-17 4.43E-17 7.14E-17 6.47E-17 8.55E-17 5.98E-17 8.33E-17 4.70E-17 8.20E-17 7.64E-17 5.64E-17 4.72E-17 6.58E-17 3.96E-17 6.82E-17 6.53E-17 9.16E-17 4.09E-17 8.78E-17 4.95E-17 6.18E-17 4.83E-17 9.67E-17 6.09E-17 7.63E-17 6.11E-17 6.97E-17 4.23E-17 8.49E-17 6.04E-17 8.99E-17 4.88E-17 9.07E-17 6.30E-17 8.67E-17 8.32E-17 7.83E-17 7.28E-17 7.48E-17 5.77E-17 5.40E-17 9.32E-17 6.10E-17 6.41E-17 5.28E-17 6.08E-17 7.26E-17 5.88E-17 4.55E-17 8.28E-17 5.32E-17 6.78E-17 -5.4206E-01 -5.1835E-01 -2.6531E-01 -2.2442E-01 -2.1567E-01 -1.7079E-01 -1.2753E-01 -1.1451E-01 -1.0483E-01 2.2419E-02 2.3865E-02 6.3907E-02 9.1578E-02 1.9058E-01 2.1973E-01 2.3482E-01 2.7882E-01 2.8258E-01 3.6700E-01 3.7431E-01 4.0137E-01 4.1230E-01 4.7820E-01 4.8721E-01 4.9159E-01 5.0766E-01 5.2836E-01 5.5604E-01 6.1982E-01 6.2105E-01 6.5429E-01 6.8341E-01 6.8550E-01 7.1274E-01 7.2697E-01 7.9738E-01 8.0839E-01 8.1334E-01 8.3940E-01 8.7022E-01 8.8330E-01 9.1207E-01 9.2661E-01 9.5788E-01 9.8807E-01 9.9558E-01 1.0045E+00 1.0127E+00 1.0258E+00 1.0327E+00 1.1002E+00 1.1130E+00 1.1321E+00 1.1478E+00 1.1643E+00 1.1851E+00 1.2053E+00 1.2185E+00 1.2347E+00 1.2660E+00 1.2668E+00 1.3277E+00 1.3542E+00 1.3560E+00 1.3636E+00 1.3681E+00 1.3984E+00 1.4044E+00 1.4282E+00 1.4544E+00 1.4754E+00 1.4793E+00 1.5262E+00 1.5471E+00 1.5497E+00 1.5729E+00 1.5732E+00 1.5926E+00 1.5981E+00 1.6005E+00 Non-SCF case, kpt 4 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 3.35E-17 3.11E-17 4.15E-17 3.74E-17 7.03E-17 4.78E-17 5.76E-17 3.48E-17 6.44E-17 2.47E-17 4.71E-17 6.87E-17 7.72E-17 7.88E-17 4.04E-17 8.35E-17 7.36E-17 6.11E-17 8.94E-17 4.94E-17 6.46E-17 7.31E-17 6.13E-17 6.82E-17 8.75E-17 4.62E-17 4.53E-17 3.53E-17 6.50E-17 2.46E-17 7.54E-17 6.27E-17 5.88E-17 6.67E-17 6.05E-17 6.91E-17 4.95E-17 7.02E-17 3.42E-17 4.53E-17 7.39E-17 4.29E-17 3.79E-17 1.00E-16 7.06E-17 6.07E-17 5.96E-17 9.76E-17 5.90E-17 6.57E-17 5.23E-17 4.72E-17 7.70E-17 7.60E-17 8.44E-17 5.80E-17 5.27E-17 5.44E-17 5.34E-17 6.66E-17 5.68E-17 5.82E-17 7.92E-17 4.43E-17 5.22E-17 6.72E-17 6.92E-17 3.32E-17 5.51E-17 8.03E-17 5.11E-17 6.86E-17 7.87E-17 6.75E-17 4.91E-17 6.55E-17 8.41E-17 6.05E-17 6.03E-17 4.42E-17 -5.1961E-01 -5.0809E-01 -2.8883E-01 -2.5000E-01 -2.1992E-01 -1.8419E-01 -1.3632E-01 -1.0049E-01 -9.4123E-02 2.2022E-02 3.9293E-02 8.3725E-02 9.8297E-02 1.5299E-01 2.2578E-01 2.3251E-01 2.7772E-01 2.9078E-01 3.3582E-01 3.6050E-01 3.6096E-01 3.7509E-01 4.8127E-01 4.9622E-01 5.2415E-01 5.2930E-01 6.1095E-01 6.2110E-01 6.2916E-01 6.4130E-01 6.4505E-01 6.4869E-01 6.6879E-01 6.8454E-01 7.0200E-01 7.6903E-01 7.9204E-01 7.9564E-01 8.2017E-01 8.2975E-01 8.9043E-01 8.9413E-01 9.0794E-01 9.1435E-01 9.5420E-01 1.0063E+00 1.0063E+00 1.0694E+00 1.0780E+00 1.0982E+00 1.1159E+00 1.1645E+00 1.1662E+00 1.1709E+00 1.1914E+00 1.2103E+00 1.2212E+00 1.2677E+00 1.2681E+00 1.2749E+00 1.3048E+00 1.3240E+00 1.3722E+00 1.3885E+00 1.3917E+00 1.3970E+00 1.3970E+00 1.4132E+00 1.4200E+00 1.4569E+00 1.4903E+00 1.5140E+00 1.5143E+00 1.5221E+00 1.5230E+00 1.5409E+00 1.5446E+00 1.5583E+00 1.5796E+00 1.6178E+00 Non-SCF case, kpt 5 ( 0.16667 0.16667 0.00000), residuals and eigenvalues= 3.26E-17 2.76E-17 5.81E-17 6.16E-17 4.70E-17 5.85E-17 4.95E-17 3.67E-17 5.82E-17 8.18E-17 6.98E-17 7.04E-17 7.57E-17 5.91E-17 4.72E-17 6.41E-17 6.93E-17 3.84E-17 7.44E-17 6.71E-17 5.32E-17 6.60E-17 5.46E-17 6.19E-17 5.18E-17 7.44E-17 4.47E-17 5.07E-17 7.91E-17 4.78E-17 6.48E-17 6.02E-17 8.57E-17 7.49E-17 7.57E-17 7.20E-17 5.81E-17 6.79E-17 6.44E-17 3.94E-17 6.99E-17 6.28E-17 4.72E-17 5.72E-17 6.96E-17 3.76E-17 6.67E-17 8.69E-17 4.33E-17 7.92E-17 7.71E-17 8.52E-17 8.17E-17 7.72E-17 6.22E-17 7.29E-17 7.61E-17 5.29E-17 3.68E-17 8.40E-17 5.98E-17 5.56E-17 6.31E-17 6.23E-17 7.77E-17 4.85E-17 4.54E-17 7.78E-17 8.31E-17 5.72E-17 1.00E-16 8.76E-17 6.79E-17 6.07E-17 7.27E-17 6.48E-17 7.86E-17 8.65E-17 5.41E-17 6.38E-17 -5.5191E-01 -5.2294E-01 -2.5202E-01 -2.1260E-01 -2.0256E-01 -1.8417E-01 -1.3957E-01 -1.0617E-01 -9.2627E-02 7.3246E-03 3.2785E-02 3.8030E-02 9.5371E-02 1.8339E-01 2.4470E-01 2.6087E-01 3.0871E-01 3.0947E-01 3.4327E-01 3.6843E-01 3.7799E-01 4.0254E-01 4.0356E-01 4.8483E-01 5.0002E-01 5.3329E-01 5.6256E-01 5.7284E-01 5.8012E-01 6.0476E-01 6.6423E-01 6.7840E-01 7.0708E-01 7.3399E-01 7.5833E-01 7.7796E-01 7.8715E-01 8.3936E-01 8.5643E-01 8.6404E-01 8.8958E-01 9.0018E-01 9.2587E-01 9.4370E-01 9.8676E-01 9.9019E-01 1.0021E+00 1.0166E+00 1.0249E+00 1.0317E+00 1.0834E+00 1.0993E+00 1.1307E+00 1.1378E+00 1.1787E+00 1.1920E+00 1.2101E+00 1.2282E+00 1.2484E+00 1.2706E+00 1.2769E+00 1.2829E+00 1.3007E+00 1.3267E+00 1.3410E+00 1.3587E+00 1.3631E+00 1.3849E+00 1.4183E+00 1.4187E+00 1.4542E+00 1.4845E+00 1.4862E+00 1.4992E+00 1.5261E+00 1.5435E+00 1.5684E+00 1.5691E+00 1.5877E+00 1.6195E+00 Non-SCF case, kpt 6 ( 0.33333 0.16667 0.00000), residuals and eigenvalues= 3.32E-17 3.05E-17 4.30E-17 4.44E-17 6.69E-17 4.96E-17 4.49E-17 5.26E-17 5.66E-17 5.87E-17 4.38E-17 7.92E-17 7.20E-17 8.09E-17 8.67E-17 5.28E-17 8.55E-17 4.78E-17 6.41E-17 8.55E-17 6.43E-17 9.36E-17 6.16E-17 5.99E-17 4.76E-17 6.83E-17 4.98E-17 7.38E-17 6.83E-17 5.41E-17 6.88E-17 6.23E-17 7.14E-17 5.36E-17 5.18E-17 5.87E-17 7.29E-17 4.87E-17 6.56E-17 7.13E-17 5.83E-17 7.81E-17 4.86E-17 7.08E-17 6.25E-17 6.05E-17 6.37E-17 6.44E-17 8.42E-17 5.71E-17 8.20E-17 7.86E-17 7.18E-17 7.00E-17 5.76E-17 7.29E-17 5.85E-17 5.84E-17 7.32E-17 7.12E-17 6.60E-17 6.67E-17 5.65E-17 5.90E-17 5.82E-17 7.73E-17 6.37E-17 7.49E-17 5.78E-17 7.56E-17 6.14E-17 8.27E-17 5.32E-17 7.01E-17 7.73E-17 7.01E-17 5.69E-17 7.85E-17 7.16E-17 5.85E-17 -5.2049E-01 -5.0730E-01 -2.7022E-01 -2.5084E-01 -2.1069E-01 -1.8662E-01 -1.5730E-01 -1.3048E-01 -8.3763E-02 2.0766E-02 4.1968E-02 6.2434E-02 1.0703E-01 1.8794E-01 2.4651E-01 2.6859E-01 2.8995E-01 3.0174E-01 3.2536E-01 3.7044E-01 3.7109E-01 4.0793E-01 4.4367E-01 4.6790E-01 4.7743E-01 5.1189E-01 5.3681E-01 5.4691E-01 6.0824E-01 6.1344E-01 6.6213E-01 6.6411E-01 7.0489E-01 7.3816E-01 7.4569E-01 7.4766E-01 7.8240E-01 8.3890E-01 8.4753E-01 8.9353E-01 8.9445E-01 9.1388E-01 9.3292E-01 9.6223E-01 9.7359E-01 1.0012E+00 1.0257E+00 1.0486E+00 1.0540E+00 1.0821E+00 1.0862E+00 1.1137E+00 1.1446E+00 1.1657E+00 1.1695E+00 1.2075E+00 1.2105E+00 1.2694E+00 1.2758E+00 1.2851E+00 1.2984E+00 1.3086E+00 1.3238E+00 1.3625E+00 1.3705E+00 1.3879E+00 1.3987E+00 1.4144E+00 1.4412E+00 1.4581E+00 1.4856E+00 1.4892E+00 1.5087E+00 1.5135E+00 1.5485E+00 1.5487E+00 1.5643E+00 1.5702E+00 1.6035E+00 1.6151E+00 Non-SCF case, kpt 7 ( 0.33333 0.33333 0.00000), residuals and eigenvalues= 3.37E-17 3.10E-17 4.47E-17 3.44E-17 4.21E-17 7.20E-17 2.34E-17 6.85E-17 5.05E-17 2.27E-17 8.49E-17 6.81E-17 5.92E-17 8.18E-17 7.01E-17 4.12E-17 1.23E-16 6.57E-17 5.05E-17 5.70E-17 3.47E-17 6.25E-17 3.08E-17 1.30E-16 4.87E-17 4.43E-17 4.85E-17 5.29E-17 6.00E-17 6.59E-17 4.36E-17 5.94E-17 5.96E-17 5.97E-17 6.10E-17 4.52E-17 5.45E-17 4.54E-17 7.56E-17 5.63E-17 3.21E-17 3.57E-17 8.58E-17 7.70E-17 3.02E-17 4.91E-17 6.12E-17 7.01E-17 7.08E-17 6.07E-17 6.61E-17 5.24E-17 1.00E-16 8.19E-17 4.81E-17 7.49E-17 5.67E-17 8.14E-17 6.93E-17 6.40E-17 8.30E-17 4.51E-17 5.35E-17 5.54E-17 6.62E-17 5.63E-17 5.14E-17 4.47E-17 4.27E-17 6.24E-17 4.62E-17 5.36E-17 7.30E-17 6.82E-17 6.64E-17 5.73E-17 7.07E-17 7.50E-17 5.74E-17 1.01E-16 -5.0900E-01 -5.0008E-01 -2.6856E-01 -2.4211E-01 -2.2539E-01 -1.9896E-01 -1.7951E-01 -1.4376E-01 -6.5011E-02 3.0715E-03 5.1919E-02 7.1800E-02 1.2936E-01 1.9916E-01 2.0907E-01 2.9052E-01 3.2378E-01 3.6213E-01 3.6323E-01 3.6755E-01 3.8971E-01 4.0925E-01 4.1821E-01 4.2683E-01 4.3863E-01 4.4129E-01 5.2457E-01 5.5683E-01 5.8630E-01 6.0276E-01 6.0653E-01 6.2055E-01 6.5268E-01 7.6101E-01 7.8600E-01 8.1938E-01 8.3729E-01 8.7476E-01 8.8183E-01 9.0230E-01 9.2390E-01 9.2990E-01 9.3187E-01 9.6117E-01 9.8175E-01 9.9956E-01 1.0447E+00 1.0509E+00 1.0691E+00 1.0906E+00 1.1057E+00 1.1113E+00 1.1454E+00 1.1689E+00 1.1880E+00 1.2077E+00 1.2165E+00 1.2236E+00 1.2798E+00 1.2911E+00 1.2918E+00 1.3005E+00 1.3135E+00 1.3295E+00 1.3408E+00 1.3655E+00 1.3799E+00 1.4096E+00 1.4216E+00 1.4221E+00 1.4639E+00 1.4880E+00 1.4994E+00 1.5470E+00 1.5582E+00 1.5599E+00 1.5729E+00 1.5831E+00 1.5978E+00 1.6023E+00 ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using conjugate gradient wavefunctions and energies (kssform=3) number of Gamma centered plane waves 1253 number of Gamma centered shells 166 number of bands 80 maximum angular momentum components 3 Conjugate gradient eigenvalues k eigenvalues [Hartree] 1 -0.5924 -0.5432 -0.2807 -0.1624 -0.1624 -0.1346 -0.1128 -0.1128 -0.0660 0.0462 0.0462 0.0494 0.0494 0.1244 0.1774 0.2041 0.2657 0.3253 0.3491 0.3491 0.4203 0.4330 0.4330 0.5267 0.5501 0.5652 0.5652 0.5719 0.5730 0.5730 0.6395 0.6827 0.7607 0.7607 0.8445 0.8541 0.8545 0.8545 0.8652 0.8652 0.8762 0.8914 0.8914 0.9071 0.9288 0.9288 0.9336 0.9587 1.0173 1.0173 1.0246 1.0487 1.0750 1.0750 1.1225 1.1302 1.1302 1.1678 1.2185 1.2185 1.2495 1.2495 1.2965 1.3014 1.3559 1.3818 1.3818 1.4096 1.4096 1.4265 1.4704 1.4704 1.4718 1.5023 1.5023 1.5287 1.5756 1.5756 1.6130 1.6363 2 -0.5776 -0.5357 -0.2644 -0.1935 -0.1737 -0.1463 -0.1379 -0.1073 -0.0765 0.0202 0.0337 0.0362 0.0661 0.1483 0.2204 0.2307 0.3009 0.3142 0.3481 0.3674 0.3911 0.4110 0.4435 0.4664 0.5137 0.5177 0.5579 0.5924 0.6280 0.6444 0.6628 0.7032 0.7069 0.7535 0.7604 0.7615 0.8018 0.8201 0.8211 0.8284 0.8570 0.9254 0.9389 0.9420 0.9673 0.9694 0.9990 1.0142 1.0159 1.0432 1.0765 1.1207 1.1259 1.1306 1.1424 1.1443 1.1592 1.1809 1.1960 1.2498 1.2663 1.2680 1.2812 1.2921 1.3134 1.3159 1.3509 1.3613 1.3741 1.4139 1.4452 1.4502 1.4770 1.4863 1.5306 1.5498 1.5784 1.5951 1.6008 1.6553 3 -0.5421 -0.5183 -0.2653 -0.2244 -0.2157 -0.1708 -0.1275 -0.1145 -0.1048 0.0224 0.0239 0.0639 0.0916 0.1906 0.2197 0.2348 0.2788 0.2826 0.3670 0.3743 0.4014 0.4123 0.4782 0.4872 0.4916 0.5077 0.5284 0.5560 0.6198 0.6211 0.6543 0.6834 0.6855 0.7127 0.7270 0.7974 0.8084 0.8133 0.8394 0.8702 0.8833 0.9121 0.9266 0.9579 0.9881 0.9956 1.0045 1.0127 1.0258 1.0327 1.1002 1.1130 1.1321 1.1478 1.1643 1.1851 1.2053 1.2185 1.2347 1.2660 1.2668 1.3277 1.3542 1.3560 1.3636 1.3681 1.3984 1.4044 1.4282 1.4544 1.4754 1.4793 1.5262 1.5471 1.5497 1.5729 1.5732 1.5926 1.5981 1.6005 4 -0.5196 -0.5081 -0.2888 -0.2500 -0.2199 -0.1842 -0.1363 -0.1005 -0.0941 0.0220 0.0393 0.0837 0.0983 0.1530 0.2258 0.2325 0.2777 0.2908 0.3358 0.3605 0.3610 0.3751 0.4813 0.4962 0.5242 0.5293 0.6110 0.6211 0.6292 0.6413 0.6450 0.6487 0.6688 0.6845 0.7020 0.7690 0.7920 0.7956 0.8202 0.8298 0.8904 0.8941 0.9079 0.9143 0.9542 1.0063 1.0063 1.0694 1.0780 1.0982 1.1159 1.1645 1.1662 1.1709 1.1914 1.2103 1.2212 1.2677 1.2681 1.2749 1.3048 1.3240 1.3722 1.3885 1.3917 1.3970 1.3970 1.4132 1.4200 1.4569 1.4903 1.5140 1.5143 1.5221 1.5230 1.5409 1.5446 1.5583 1.5796 1.6178 5 -0.5519 -0.5229 -0.2520 -0.2126 -0.2026 -0.1842 -0.1396 -0.1062 -0.0926 0.0073 0.0328 0.0380 0.0954 0.1834 0.2447 0.2609 0.3087 0.3095 0.3433 0.3684 0.3780 0.4025 0.4036 0.4848 0.5000 0.5333 0.5626 0.5728 0.5801 0.6048 0.6642 0.6784 0.7071 0.7340 0.7583 0.7780 0.7872 0.8394 0.8564 0.8640 0.8896 0.9002 0.9259 0.9437 0.9868 0.9902 1.0021 1.0166 1.0249 1.0317 1.0834 1.0993 1.1307 1.1378 1.1787 1.1920 1.2101 1.2282 1.2484 1.2706 1.2769 1.2829 1.3007 1.3267 1.3410 1.3587 1.3631 1.3849 1.4183 1.4187 1.4542 1.4845 1.4862 1.4992 1.5261 1.5435 1.5684 1.5691 1.5877 1.6195 6 -0.5205 -0.5073 -0.2702 -0.2508 -0.2107 -0.1866 -0.1573 -0.1305 -0.0838 0.0208 0.0420 0.0624 0.1070 0.1879 0.2465 0.2686 0.2899 0.3017 0.3254 0.3704 0.3711 0.4079 0.4437 0.4679 0.4774 0.5119 0.5368 0.5469 0.6082 0.6134 0.6621 0.6641 0.7049 0.7382 0.7457 0.7477 0.7824 0.8389 0.8475 0.8935 0.8945 0.9139 0.9329 0.9622 0.9736 1.0012 1.0257 1.0486 1.0540 1.0821 1.0862 1.1137 1.1446 1.1657 1.1695 1.2075 1.2105 1.2694 1.2758 1.2851 1.2984 1.3086 1.3238 1.3625 1.3705 1.3879 1.3987 1.4144 1.4412 1.4581 1.4856 1.4892 1.5087 1.5135 1.5485 1.5487 1.5643 1.5702 1.6035 1.6151 7 -0.5090 -0.5001 -0.2686 -0.2421 -0.2254 -0.1990 -0.1795 -0.1438 -0.0650 0.0031 0.0519 0.0718 0.1294 0.1992 0.2091 0.2905 0.3238 0.3621 0.3632 0.3675 0.3897 0.4093 0.4182 0.4268 0.4386 0.4413 0.5246 0.5568 0.5863 0.6028 0.6065 0.6206 0.6527 0.7610 0.7860 0.8194 0.8373 0.8748 0.8818 0.9023 0.9239 0.9299 0.9319 0.9612 0.9818 0.9996 1.0447 1.0509 1.0691 1.0906 1.1057 1.1113 1.1454 1.1689 1.1880 1.2077 1.2165 1.2236 1.2798 1.2911 1.2918 1.3005 1.3135 1.3295 1.3408 1.3655 1.3799 1.4096 1.4216 1.4221 1.4639 1.4880 1.4994 1.5470 1.5582 1.5599 1.5729 1.5831 1.5978 1.6023 Test on the normalization of the wavefunctions min sum_G |a(n,k,G)| = 1.000000 max sum_G |a(n,k,G)| = 1.000000 Test on the orthogonalization of the wavefunctions min sum_G a(n,k,G)a(n',k,G) = 0.000000 max sum_G a(n,k,G)a(n',k,G) = 0.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.2102E-17; max= 1.3035E-16 0.0000 0.0000 0.0000 1 1.20470E-16 kpt; spin; max resid(k); each band: 3.31E-17 2.35E-17 7.09E-17 4.45E-17 4.45E-17 4.06E-17 5.04E-17 5.04E-17 8.07E-17 6.10E-17 6.10E-17 6.61E-17 6.61E-17 6.05E-17 6.00E-17 3.44E-17 3.51E-17 7.06E-17 3.37E-17 3.37E-17 6.89E-17 3.80E-17 3.80E-17 4.61E-17 4.31E-17 5.84E-17 5.84E-17 7.29E-17 4.41E-17 4.41E-17 6.41E-17 6.17E-17 8.13E-17 8.13E-17 7.68E-17 7.43E-17 5.62E-17 5.62E-17 3.49E-17 3.49E-17 4.79E-17 7.37E-17 7.37E-17 6.55E-17 4.34E-17 4.34E-17 4.91E-17 7.70E-17 8.88E-17 8.88E-17 6.95E-17 1.20E-16 8.19E-17 8.19E-17 5.42E-17 5.58E-17 5.58E-17 1.04E-16 1.08E-16 1.08E-16 6.10E-17 6.10E-17 1.00E-16 8.01E-17 8.09E-17 5.02E-17 5.02E-17 6.65E-17 6.65E-17 4.26E-17 3.77E-17 3.76E-17 6.06E-17 3.41E-17 3.41E-17 8.67E-17 5.91E-17 5.91E-17 8.90E-17 5.71E-17 0.1667 0.0000 0.0000 1 1.04878E-16 kpt; spin; max resid(k); each band: 3.28E-17 2.51E-17 6.98E-17 4.97E-17 5.89E-17 4.94E-17 4.94E-17 3.84E-17 7.11E-17 8.23E-17 6.80E-17 7.11E-17 6.65E-17 5.85E-17 4.00E-17 5.68E-17 4.83E-17 3.83E-17 7.47E-17 3.99E-17 3.64E-17 6.21E-17 3.20E-17 6.67E-17 6.27E-17 7.81E-17 5.44E-17 4.82E-17 8.19E-17 6.47E-17 5.07E-17 5.12E-17 6.96E-17 5.95E-17 6.63E-17 7.20E-17 9.06E-17 7.31E-17 3.87E-17 8.21E-17 8.48E-17 7.41E-17 8.29E-17 4.33E-17 5.90E-17 6.55E-17 4.81E-17 7.48E-17 5.87E-17 5.27E-17 1.05E-16 4.54E-17 7.40E-17 1.04E-16 7.18E-17 8.42E-17 5.95E-17 8.77E-17 8.02E-17 6.64E-17 3.63E-17 6.59E-17 4.19E-17 7.05E-17 8.05E-17 5.57E-17 8.33E-17 4.95E-17 7.05E-17 4.97E-17 9.79E-17 7.21E-17 7.41E-17 6.36E-17 6.27E-17 7.36E-17 6.09E-17 8.05E-17 5.44E-17 3.54E-17 0.3333 0.0000 0.0000 1 9.66714E-17 kpt; spin; max resid(k); each band: 3.27E-17 2.87E-17 5.18E-17 4.56E-17 6.11E-17 4.83E-17 4.60E-17 5.11E-17 5.92E-17 6.17E-17 7.91E-17 7.21E-17 7.44E-17 6.96E-17 7.57E-17 4.75E-17 6.49E-17 8.96E-17 8.06E-17 7.47E-17 6.47E-17 7.86E-17 6.79E-17 4.74E-17 3.26E-17 8.07E-17 3.19E-17 3.79E-17 6.51E-17 4.43E-17 7.14E-17 6.47E-17 8.55E-17 5.98E-17 8.33E-17 4.70E-17 8.20E-17 7.64E-17 5.64E-17 4.72E-17 6.58E-17 3.96E-17 6.82E-17 6.53E-17 9.16E-17 4.09E-17 8.78E-17 4.95E-17 6.18E-17 4.83E-17 9.67E-17 6.09E-17 7.63E-17 6.11E-17 6.97E-17 4.23E-17 8.49E-17 6.04E-17 8.99E-17 4.88E-17 9.07E-17 6.30E-17 8.67E-17 8.32E-17 7.83E-17 7.28E-17 7.48E-17 5.77E-17 5.40E-17 9.32E-17 6.10E-17 6.41E-17 5.28E-17 6.08E-17 7.26E-17 5.88E-17 4.55E-17 8.28E-17 5.32E-17 6.78E-17 0.5000 0.0000 0.0000 1 1.00364E-16 kpt; spin; max resid(k); each band: 3.35E-17 3.11E-17 4.15E-17 3.74E-17 7.03E-17 4.78E-17 5.76E-17 3.48E-17 6.44E-17 2.47E-17 4.71E-17 6.87E-17 7.72E-17 7.88E-17 4.04E-17 8.35E-17 7.36E-17 6.11E-17 8.94E-17 4.94E-17 6.46E-17 7.31E-17 6.13E-17 6.82E-17 8.75E-17 4.62E-17 4.53E-17 3.53E-17 6.50E-17 2.46E-17 7.54E-17 6.27E-17 5.88E-17 6.67E-17 6.05E-17 6.91E-17 4.95E-17 7.02E-17 3.42E-17 4.53E-17 7.39E-17 4.29E-17 3.79E-17 1.00E-16 7.06E-17 6.07E-17 5.96E-17 9.76E-17 5.90E-17 6.57E-17 5.23E-17 4.72E-17 7.70E-17 7.60E-17 8.44E-17 5.80E-17 5.27E-17 5.44E-17 5.34E-17 6.66E-17 5.68E-17 5.82E-17 7.92E-17 4.43E-17 5.22E-17 6.72E-17 6.92E-17 3.32E-17 5.51E-17 8.03E-17 5.11E-17 6.86E-17 7.87E-17 6.75E-17 4.91E-17 6.55E-17 8.41E-17 6.05E-17 6.03E-17 4.42E-17 0.1667 0.1667 0.0000 1 1.00387E-16 kpt; spin; max resid(k); each band: 3.26E-17 2.76E-17 5.81E-17 6.16E-17 4.70E-17 5.85E-17 4.95E-17 3.67E-17 5.82E-17 8.18E-17 6.98E-17 7.04E-17 7.57E-17 5.91E-17 4.72E-17 6.41E-17 6.93E-17 3.84E-17 7.44E-17 6.71E-17 5.32E-17 6.60E-17 5.46E-17 6.19E-17 5.18E-17 7.44E-17 4.47E-17 5.07E-17 7.91E-17 4.78E-17 6.48E-17 6.02E-17 8.57E-17 7.49E-17 7.57E-17 7.20E-17 5.81E-17 6.79E-17 6.44E-17 3.94E-17 6.99E-17 6.28E-17 4.72E-17 5.72E-17 6.96E-17 3.76E-17 6.67E-17 8.69E-17 4.33E-17 7.92E-17 7.71E-17 8.52E-17 8.17E-17 7.72E-17 6.22E-17 7.29E-17 7.61E-17 5.29E-17 3.68E-17 8.40E-17 5.98E-17 5.56E-17 6.31E-17 6.23E-17 7.77E-17 4.85E-17 4.54E-17 7.78E-17 8.31E-17 5.72E-17 1.00E-16 8.76E-17 6.79E-17 6.07E-17 7.27E-17 6.48E-17 7.86E-17 8.65E-17 5.41E-17 6.38E-17 0.3333 0.1667 0.0000 1 9.35870E-17 kpt; spin; max resid(k); each band: 3.32E-17 3.05E-17 4.30E-17 4.44E-17 6.69E-17 4.96E-17 4.49E-17 5.26E-17 5.66E-17 5.87E-17 4.38E-17 7.92E-17 7.20E-17 8.09E-17 8.67E-17 5.28E-17 8.55E-17 4.78E-17 6.41E-17 8.55E-17 6.43E-17 9.36E-17 6.16E-17 5.99E-17 4.76E-17 6.83E-17 4.98E-17 7.38E-17 6.83E-17 5.41E-17 6.88E-17 6.23E-17 7.14E-17 5.36E-17 5.18E-17 5.87E-17 7.29E-17 4.87E-17 6.56E-17 7.13E-17 5.83E-17 7.81E-17 4.86E-17 7.08E-17 6.25E-17 6.05E-17 6.37E-17 6.44E-17 8.42E-17 5.71E-17 8.20E-17 7.86E-17 7.18E-17 7.00E-17 5.76E-17 7.29E-17 5.85E-17 5.84E-17 7.32E-17 7.12E-17 6.60E-17 6.67E-17 5.65E-17 5.90E-17 5.82E-17 7.73E-17 6.37E-17 7.49E-17 5.78E-17 7.56E-17 6.14E-17 8.27E-17 5.32E-17 7.01E-17 7.73E-17 7.01E-17 5.69E-17 7.85E-17 7.16E-17 5.85E-17 0.3333 0.3333 0.0000 1 1.30347E-16 kpt; spin; max resid(k); each band: 3.37E-17 3.10E-17 4.47E-17 3.44E-17 4.21E-17 7.20E-17 2.34E-17 6.85E-17 5.05E-17 2.27E-17 8.49E-17 6.81E-17 5.92E-17 8.18E-17 7.01E-17 4.12E-17 1.23E-16 6.57E-17 5.05E-17 5.70E-17 3.47E-17 6.25E-17 3.08E-17 1.30E-16 4.87E-17 4.43E-17 4.85E-17 5.29E-17 6.00E-17 6.59E-17 4.36E-17 5.94E-17 5.96E-17 5.97E-17 6.10E-17 4.52E-17 5.45E-17 4.54E-17 7.56E-17 5.63E-17 3.21E-17 3.57E-17 8.58E-17 7.70E-17 3.02E-17 4.91E-17 6.12E-17 7.01E-17 7.08E-17 6.07E-17 6.61E-17 5.24E-17 1.00E-16 8.19E-17 4.81E-17 7.49E-17 5.67E-17 8.14E-17 6.93E-17 6.40E-17 8.30E-17 4.51E-17 5.35E-17 5.54E-17 6.62E-17 5.63E-17 5.14E-17 4.47E-17 4.27E-17 6.24E-17 4.62E-17 5.36E-17 7.30E-17 6.82E-17 6.64E-17 5.73E-17 7.07E-17 7.50E-17 5.74E-17 1.01E-16 reduced coordinates (array xred) for 3 atoms 0.333333333347 0.666666666688 0.000000000000 0.666666666680 0.333333333354 0.147871058607 0.666666666680 0.333333333354 -0.147871058607 cartesian coordinates (angstrom) at end: 1 1.57999987940000 0.91221335568000 0.00000000000000 2 1.57999987940000 -0.91221335563900 1.56499988050000 3 1.57999987940000 -0.91221335563900 -1.56499988050000 length scales= 5.971534123909 5.971534123909 20.000000000000 bohr = 3.159999758690 3.159999758690 10.583544171800 angstroms prteigrs : about to open file mos2-1mlo_DS2_EIG Eigenvalues (hartree) for nkpt= 7 k points: kpt# 1, nband= 80, wtk= 0.02778, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.59244 -0.54318 -0.28066 -0.16241 -0.16241 -0.13460 -0.11282 -0.11282 -0.06602 0.04623 0.04623 0.04939 0.04939 0.12436 0.17741 0.20410 0.26574 0.32534 0.34907 0.34907 0.42031 0.43305 0.43305 0.52673 0.55015 0.56520 0.56520 0.57195 0.57301 0.57301 0.63945 0.68270 0.76074 0.76074 0.84450 0.85413 0.85453 0.85453 0.86521 0.86521 0.87619 0.89137 0.89137 0.90714 0.92877 0.92877 0.93363 0.95872 1.01735 1.01735 1.02463 1.04867 1.07504 1.07504 1.12247 1.13020 1.13020 1.16779 1.21847 1.21847 1.24949 1.24949 1.29647 1.30136 1.35590 1.38180 1.38180 1.40965 1.40965 1.42653 1.47042 1.47042 1.47182 1.50227 1.50227 1.52871 1.57558 1.57558 1.61297 1.63627 kpt# 2, nband= 80, wtk= 0.16667, kpt= 0.1667 0.0000 0.0000 (reduced coord) -0.57760 -0.53573 -0.26436 -0.19352 -0.17371 -0.14625 -0.13786 -0.10726 -0.07651 0.02021 0.03372 0.03618 0.06608 0.14827 0.22040 0.23074 0.30089 0.31415 0.34809 0.36740 0.39111 0.41100 0.44354 0.46643 0.51375 0.51767 0.55786 0.59239 0.62798 0.64443 0.66283 0.70320 0.70690 0.75348 0.76042 0.76151 0.80181 0.82007 0.82114 0.82837 0.85705 0.92545 0.93890 0.94196 0.96729 0.96941 0.99896 1.01417 1.01594 1.04321 1.07653 1.12072 1.12594 1.13058 1.14245 1.14432 1.15916 1.18090 1.19601 1.24985 1.26628 1.26802 1.28123 1.29209 1.31336 1.31588 1.35092 1.36130 1.37410 1.41385 1.44520 1.45021 1.47698 1.48632 1.53058 1.54984 1.57844 1.59514 1.60079 1.65526 kpt# 3, nband= 80, wtk= 0.16667, kpt= 0.3333 0.0000 0.0000 (reduced coord) -0.54206 -0.51835 -0.26531 -0.22442 -0.21567 -0.17079 -0.12753 -0.11451 -0.10483 0.02242 0.02387 0.06391 0.09158 0.19058 0.21973 0.23482 0.27882 0.28258 0.36700 0.37431 0.40137 0.41230 0.47820 0.48721 0.49159 0.50766 0.52836 0.55604 0.61982 0.62105 0.65429 0.68341 0.68550 0.71274 0.72697 0.79738 0.80839 0.81334 0.83940 0.87022 0.88330 0.91207 0.92661 0.95788 0.98807 0.99558 1.00453 1.01273 1.02575 1.03270 1.10017 1.11297 1.13212 1.14785 1.16427 1.18506 1.20528 1.21850 1.23470 1.26602 1.26682 1.32773 1.35422 1.35599 1.36363 1.36811 1.39841 1.40435 1.42818 1.45443 1.47542 1.47927 1.52619 1.54712 1.54966 1.57293 1.57321 1.59257 1.59810 1.60054 kpt# 4, nband= 80, wtk= 0.08333, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.51961 -0.50809 -0.28883 -0.25000 -0.21992 -0.18419 -0.13632 -0.10049 -0.09412 0.02202 0.03929 0.08372 0.09830 0.15299 0.22578 0.23251 0.27772 0.29078 0.33582 0.36050 0.36096 0.37509 0.48127 0.49622 0.52415 0.52930 0.61095 0.62110 0.62916 0.64130 0.64505 0.64869 0.66879 0.68454 0.70200 0.76903 0.79204 0.79564 0.82017 0.82975 0.89043 0.89413 0.90794 0.91435 0.95420 1.00625 1.00626 1.06944 1.07795 1.09815 1.11588 1.16449 1.16615 1.17090 1.19144 1.21033 1.22119 1.26766 1.26814 1.27494 1.30476 1.32399 1.37222 1.38850 1.39165 1.39702 1.39704 1.41321 1.42003 1.45693 1.49026 1.51397 1.51430 1.52214 1.52301 1.54093 1.54458 1.55831 1.57961 1.61777 kpt# 5, nband= 80, wtk= 0.16667, kpt= 0.1667 0.1667 0.0000 (reduced coord) -0.55191 -0.52294 -0.25202 -0.21260 -0.20256 -0.18417 -0.13957 -0.10617 -0.09263 0.00732 0.03279 0.03803 0.09537 0.18339 0.24470 0.26087 0.30871 0.30947 0.34327 0.36843 0.37799 0.40254 0.40356 0.48483 0.50002 0.53329 0.56256 0.57284 0.58012 0.60476 0.66423 0.67840 0.70708 0.73399 0.75833 0.77796 0.78715 0.83936 0.85643 0.86404 0.88958 0.90018 0.92587 0.94370 0.98676 0.99019 1.00206 1.01655 1.02491 1.03167 1.08340 1.09928 1.13069 1.13784 1.17873 1.19201 1.21007 1.22824 1.24837 1.27060 1.27694 1.28286 1.30072 1.32672 1.34101 1.35869 1.36310 1.38492 1.41832 1.41871 1.45421 1.48452 1.48615 1.49922 1.52606 1.54346 1.56837 1.56912 1.58770 1.61946 kpt# 6, nband= 80, wtk= 0.33333, kpt= 0.3333 0.1667 0.0000 (reduced coord) -0.52049 -0.50730 -0.27022 -0.25084 -0.21069 -0.18662 -0.15730 -0.13048 -0.08376 0.02077 0.04197 0.06243 0.10703 0.18794 0.24651 0.26859 0.28995 0.30174 0.32536 0.37044 0.37109 0.40793 0.44367 0.46790 0.47743 0.51189 0.53681 0.54691 0.60824 0.61344 0.66213 0.66411 0.70489 0.73816 0.74569 0.74766 0.78240 0.83890 0.84753 0.89353 0.89445 0.91388 0.93292 0.96223 0.97359 1.00116 1.02574 1.04858 1.05402 1.08210 1.08625 1.11371 1.14460 1.16567 1.16949 1.20747 1.21048 1.26936 1.27582 1.28506 1.29843 1.30859 1.32381 1.36251 1.37054 1.38792 1.39869 1.41441 1.44116 1.45806 1.48560 1.48917 1.50871 1.51352 1.54851 1.54874 1.56435 1.57017 1.60347 1.61515 kpt# 7, nband= 80, wtk= 0.05556, kpt= 0.3333 0.3333 0.0000 (reduced coord) -0.50900 -0.50008 -0.26856 -0.24211 -0.22539 -0.19896 -0.17951 -0.14376 -0.06501 0.00307 0.05192 0.07180 0.12936 0.19916 0.20907 0.29052 0.32378 0.36213 0.36323 0.36755 0.38971 0.40925 0.41821 0.42683 0.43863 0.44129 0.52457 0.55683 0.58630 0.60276 0.60653 0.62055 0.65268 0.76101 0.78600 0.81938 0.83729 0.87476 0.88183 0.90230 0.92390 0.92990 0.93187 0.96117 0.98175 0.99956 1.04467 1.05088 1.06907 1.09058 1.10571 1.11134 1.14536 1.16892 1.18798 1.20769 1.21647 1.22360 1.27983 1.29109 1.29183 1.30047 1.31347 1.32946 1.34076 1.36551 1.37992 1.40957 1.42165 1.42210 1.46386 1.48802 1.49940 1.54700 1.55816 1.55988 1.57290 1.58310 1.59782 1.60226 Total charge density [el/Bohr^3] , Maximum= 1.7943E-01 at reduced coord. 0.6667 0.3333 0.8000 ,Next maximum= 1.7943E-01 at reduced coord. 0.6667 0.3333 0.2000 , Minimum= 6.4089E-06 at reduced coord. 0.1111 0.5556 0.5000 ,Next minimum= 6.4089E-06 at reduced coord. 0.4444 0.5556 0.5000 , Integrated= 1.8000E+01 ================================================================================ == DATASET 3 ================================================================== - nproc = 7 mkfilename : getkss/=0, take file _KSS 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 double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.9857671 -5.1715003 0.0000000 G(1)= 0.1674612 -0.0966837 0.0000000 R(2)= 2.9857671 5.1715003 0.0000000 G(2)= 0.1674612 0.0966837 0.0000000 R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000 Unit cell volume ucvol= 6.1763580E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/narzate/beto/work/abinitCases/psp/42mo.pspnc - pspatm: opening atomic psp file /home/narzate/beto/work/abinitCases/psp/42mo.pspnc - Troullier-Martins psp for element Mo Thu Oct 27 17:40:28 EDT 1994 - 42.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 4.276 7.035 0 2.8930462 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.499 2.758 1 3.1973167 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 11.774 15.725 1 2.1974630 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.63204696240783 0.28531456933550 4.53995799271176 rchrg,fchrg,qchrg pspatm: epsatm= 89.23647829 --- l ekb(1:nproj) --> 1 0.432305 2 -4.457359 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/narzate/beto/work/abinitCases/psp/16s.pspnc - pspatm: opening atomic psp file /home/narzate/beto/work/abinitCases/psp/16s.pspnc - Troullier-Martins psp for element S Thu Oct 27 17:31:52 EDT 1994 - 16.00000 6.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 8.873 21.501 1 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 4.476 7.312 1 1.7591368 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 1.7591368 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.37741381030740 0.71675323766344 1.63459417149422 rchrg,fchrg,qchrg pspatm: epsatm= 2.50416601 --- l ekb(1:nproj) --> 0 5.201824 1 3.062658 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- ==== K-mesh for the wavefunctions ==== Number of points in the irreducible wedge : 7 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02778 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.16667 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.16667 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.08333 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.16667 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.33333 7) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556 Together with 12 symmetry operations and time-reversal symmetry yields 36 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 7 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02778 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.16667 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.16667 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.08333 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.16667 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.33333 7) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556 Together with 12 symmetry operations and time-reversal symmetry yields 36 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 9x 9x 40 total number of points = 3240 screening : taking advantage of time-reversal symmetry Maximum band index for partially occupied states nbvw = 9 Remaining bands to be divided among processors nbcw = 71 P Number of bands treated by each node ~ 10 k eigenvalues [eV] 1 -16.12 -14.78 -7.64 -4.42 -4.42 -3.66 -3.07 -3.07 -1.80 1.26 1.26 1.34 1.34 3.38 4.83 5.55 7.23 8.85 9.50 9.50 11.44 11.78 11.78 14.33 14.97 15.38 15.38 15.56 15.59 15.59 17.40 18.58 20.70 20.70 22.98 23.24 23.25 23.25 23.54 23.54 23.84 24.26 24.26 24.68 25.27 25.27 25.41 26.09 27.68 27.68 27.88 28.54 29.25 29.25 30.54 30.75 30.75 31.78 33.16 33.16 34.00 34.00 35.28 35.41 36.90 37.60 37.60 38.36 38.36 38.82 40.01 40.01 40.05 40.88 40.88 41.60 42.87 42.87 43.89 44.53 2 -15.72 -14.58 -7.19 -5.27 -4.73 -3.98 -3.75 -2.92 -2.08 0.55 0.92 0.98 1.80 4.03 6.00 6.28 8.19 8.55 9.47 10.00 10.64 11.18 12.07 12.69 13.98 14.09 15.18 16.12 17.09 17.54 18.04 19.14 19.24 20.50 20.69 20.72 21.82 22.32 22.34 22.54 23.32 25.18 25.55 25.63 26.32 26.38 27.18 27.60 27.64 28.39 29.29 30.50 30.64 30.76 31.09 31.14 31.54 32.13 32.55 34.01 34.46 34.50 34.86 35.16 35.74 35.81 36.76 37.04 37.39 38.47 39.33 39.46 40.19 40.44 41.65 42.17 42.95 43.41 43.56 45.04 3 -14.75 -14.10 -7.22 -6.11 -5.87 -4.65 -3.47 -3.12 -2.85 0.61 0.65 1.74 2.49 5.19 5.98 6.39 7.59 7.69 9.99 10.19 10.92 11.22 13.01 13.26 13.38 13.81 14.38 15.13 16.87 16.90 17.80 18.60 18.65 19.39 19.78 21.70 22.00 22.13 22.84 23.68 24.04 24.82 25.21 26.07 26.89 27.09 27.33 27.56 27.91 28.10 29.94 30.29 30.81 31.23 31.68 32.25 32.80 33.16 33.60 34.45 34.47 36.13 36.85 36.90 37.11 37.23 38.05 38.21 38.86 39.58 40.15 40.25 41.53 42.10 42.17 42.80 42.81 43.34 43.49 43.55 4 -14.14 -13.83 -7.86 -6.80 -5.98 -5.01 -3.71 -2.73 -2.56 0.60 1.07 2.28 2.67 4.16 6.14 6.33 7.56 7.91 9.14 9.81 9.82 10.21 13.10 13.50 14.26 14.40 16.62 16.90 17.12 17.45 17.55 17.65 18.20 18.63 19.10 20.93 21.55 21.65 22.32 22.58 24.23 24.33 24.71 24.88 25.97 27.38 27.38 29.10 29.33 29.88 30.36 31.69 31.73 31.86 32.42 32.93 33.23 34.49 34.51 34.69 35.50 36.03 37.34 37.78 37.87 38.01 38.02 38.46 38.64 39.64 40.55 41.20 41.21 41.42 41.44 41.93 42.03 42.40 42.98 44.02 5 -15.02 -14.23 -6.86 -5.79 -5.51 -5.01 -3.80 -2.89 -2.52 0.20 0.89 1.03 2.60 4.99 6.66 7.10 8.40 8.42 9.34 10.03 10.29 10.95 10.98 13.19 13.61 14.51 15.31 15.59 15.79 16.46 18.07 18.46 19.24 19.97 20.64 21.17 21.42 22.84 23.30 23.51 24.21 24.50 25.19 25.68 26.85 26.94 27.27 27.66 27.89 28.07 29.48 29.91 30.77 30.96 32.07 32.44 32.93 33.42 33.97 34.57 34.75 34.91 35.39 36.10 36.49 36.97 37.09 37.69 38.59 38.61 39.57 40.40 40.44 40.80 41.53 42.00 42.68 42.70 43.20 44.07 6 -14.16 -13.80 -7.35 -6.83 -5.73 -5.08 -4.28 -3.55 -2.28 0.57 1.14 1.70 2.91 5.11 6.71 7.31 7.89 8.21 8.85 10.08 10.10 11.10 12.07 12.73 12.99 13.93 14.61 14.88 16.55 16.69 18.02 18.07 19.18 20.09 20.29 20.34 21.29 22.83 23.06 24.31 24.34 24.87 25.39 26.18 26.49 27.24 27.91 28.53 28.68 29.45 29.56 30.31 31.15 31.72 31.82 32.86 32.94 34.54 34.72 34.97 35.33 35.61 36.02 37.08 37.29 37.77 38.06 38.49 39.22 39.68 40.43 40.52 41.05 41.18 42.14 42.14 42.57 42.73 43.63 43.95 7 -13.85 -13.61 -7.31 -6.59 -6.13 -5.41 -4.88 -3.91 -1.77 0.08 1.41 1.95 3.52 5.42 5.69 7.91 8.81 9.85 9.88 10.00 10.60 11.14 11.38 11.61 11.94 12.01 14.27 15.15 15.95 16.40 16.50 16.89 17.76 20.71 21.39 22.30 22.78 23.80 24.00 24.55 25.14 25.30 25.36 26.15 26.71 27.20 28.43 28.60 29.09 29.68 30.09 30.24 31.17 31.81 32.33 32.86 33.10 33.30 34.83 35.13 35.15 35.39 35.74 36.18 36.48 37.16 37.55 38.36 38.68 38.70 39.83 40.49 40.80 42.10 42.40 42.45 42.80 43.08 43.48 43.60 Number of electrons calculated from density = 17.5653; Expected = 18.0000 average of density, n = 0.028440 r_s = 2.0323 omega_plasma = 16.2674 [eV] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 2 0.000000E+00 8.600000E+00 -------------------------------------------------------------------------------- q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 2 -0.000 -14.699 7.393 -16.212 1.670 -3.872 -4.219 -0.073 -0.073 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -1.516 -1.516 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 2 -0.000 -6.151 2.084 -7.019 -0.470 -1.286 -1.714 -0.057 -0.057 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.400 -0.400 For q-point: 0.000010 0.000010 0.000000 dielectric constant = 1.0013 dielectric constant without local fields = 1.0015 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 180.19 [%] Heads and wings of the symmetrical epsilon^-1(G,G') Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.999 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.002 -0.002 1 2 3 4 5 6 7 8 9 0.999 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.002 0.002 Upper and lower wings at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.001 -0.001 1 2 3 4 5 6 7 8 9 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 -0.001 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.001 0.001 -------------------------------------------------------------------------------- q-point number 2 q = ( 0.166667, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -11.179 -7.278 -7.278 -0.958 -0.958 1.236 1.236 1.972 0.920 0.000 -0.107 -0.107 -0.218 -0.218 -0.122 -0.122 2.881 -0.211 2 -7.278 -20.415 2.509 -17.986 0.387 -3.957 -4.397 1.081 0.781 0.107 -0.000 -0.000 -0.117 -0.136 -0.046 -0.106 -0.003 -2.241 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -2.999 -1.868 -1.868 0.079 0.079 0.850 0.850 1.026 -0.252 -0.000 -0.020 -0.020 -0.048 -0.048 -0.040 -0.040 1.696 -0.099 2 -1.868 -7.986 1.260 -7.724 -0.254 -1.176 -1.410 0.559 -0.111 0.020 -0.000 -0.000 -0.028 -0.032 -0.023 -0.035 0.392 -0.610 Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.17 [%] -------------------------------------------------------------------------------- q-point number 3 q = ( 0.333333, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -25.993 -17.545 -17.545 -3.577 -3.577 1.694 1.694 3.107 3.737 -0.000 -0.512 -0.512 -1.089 -1.089 -0.732 -0.732 4.021 -0.656 2 -17.545 -28.290 -3.508 -20.234 -0.399 -3.615 -3.724 1.656 2.680 0.512 0.000 -0.000 -0.608 -0.681 -0.377 -0.572 0.990 -2.537 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -9.105 -5.960 -5.960 -0.532 -0.532 1.708 1.708 1.727 0.468 -0.000 -0.116 -0.116 -0.275 -0.275 -0.233 -0.233 2.793 -0.045 2 -5.960 -12.042 -0.180 -9.355 0.495 -0.932 -0.645 0.891 0.380 0.116 0.000 -0.000 -0.167 -0.179 -0.151 -0.197 1.097 -0.535 Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 78.70 [%] -------------------------------------------------------------------------------- q-point number 4 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -32.230 -21.711 -21.711 -3.982 -3.982 3.002 3.002 3.070 5.452 -0.000 -0.891 -0.891 -2.007 -2.007 -1.543 -1.543 4.687 -0.444 2 -21.711 -31.923 -4.834 -21.071 1.074 -2.736 -1.899 1.530 3.638 0.891 0.000 -0.000 -1.237 -1.220 -1.059 -1.109 1.752 -2.360 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -14.707 -9.619 -9.619 -0.864 -0.864 2.727 2.727 1.937 1.567 0.000 -0.240 -0.240 -0.566 -0.566 -0.486 -0.486 3.449 0.393 2 -9.619 -16.023 -0.965 -11.042 1.715 -0.653 0.307 0.934 1.074 0.240 0.000 -0.000 -0.366 -0.352 -0.366 -0.372 1.580 -0.287 Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 73.97 [%] -------------------------------------------------------------------------------- q-point number 5 q = ( 0.166667, 0.166667, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -22.958 -15.470 -15.470 -3.167 -3.167 1.414 1.414 2.808 1.757 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 3.538 -3.151 2 -15.470 -26.662 -2.442 -19.839 -0.503 -3.812 -4.098 1.524 1.632 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.629 -4.269 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.413 -4.836 -4.836 -0.386 -0.386 1.449 1.449 1.504 -0.923 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 2.369 -1.125 2 -4.836 -10.895 0.169 -8.889 0.237 -1.008 -0.879 0.797 -0.472 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.830 -1.072 Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 81.52 [%] -------------------------------------------------------------------------------- q-point number 6 q = ( 0.333333, 0.166667, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -31.406 -21.253 -21.253 -4.252 -4.252 2.388 2.388 3.022 4.521 0.000 -0.413 -0.413 -0.916 -0.916 -0.685 -0.685 4.261 -3.182 2 -21.253 -31.505 -5.095 -21.217 0.157 -3.217 -2.773 1.524 3.463 0.413 0.000 -0.000 -0.542 -0.568 -0.426 -0.513 1.345 -4.379 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -12.955 -8.497 -8.497 -0.813 -0.813 2.360 2.360 1.871 0.225 0.000 -0.107 -0.107 -0.253 -0.253 -0.216 -0.216 3.191 -0.827 2 -8.497 -14.768 -0.801 -10.526 1.246 -0.777 -0.037 0.925 0.287 0.107 0.000 -0.000 -0.160 -0.161 -0.153 -0.173 1.386 -0.890 Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 74.32 [%] -------------------------------------------------------------------------------- q-point number 7 q = ( 0.333333, 0.333333, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -34.123 -22.990 -22.990 -4.105 -4.105 3.476 3.476 2.470 4.786 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 4.182 -4.205 2 -22.990 -33.364 -4.993 -21.719 1.748 -2.604 -1.194 1.041 3.867 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 1.494 -4.954 chi0(G,G') at the 2 th omega 0.0000 8.6000 [eV] 1 2 3 4 5 6 7 8 9 1 -16.749 -10.931 -10.931 -0.918 -0.918 3.190 3.190 1.868 0.157 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 3.425 -1.106 2 -10.931 -17.616 -1.065 -11.807 2.350 -0.597 0.756 0.864 0.267 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 1.589 -0.913 Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 72.82 [%] ================================================================================ == DATASET 4 ================================================================== - nproc = 7 mkfilename : getsus/=0, take file _SUS from output of DATASET 3. mkfilename : getkss/=0, take file _KSS 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) SIGMA: Calculation of the GW corrections 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 double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 2.9857671 -5.1715003 0.0000000 G(1)= 0.1674612 -0.0966837 0.0000000 R(2)= 2.9857671 5.1715003 0.0000000 G(2)= 0.1674612 0.0966837 0.0000000 R(3)= 0.0000000 0.0000000 20.0000000 G(3)= 0.0000000 0.0000000 0.0500000 Unit cell volume ucvol= 6.1763580E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees -------------------------------------------------------------------------------- ==== K-mesh for the wavefunctions ==== Number of points in the irreducible wedge : 7 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02778 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.16667 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.16667 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.08333 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.16667 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.33333 7) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556 Together with 12 symmetry operations and time-reversal symmetry yields 36 points in the full Brillouin Zone. 1 2 3 4 5 6 7 8 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 2 3 4 5 6 7 8 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 2 3 4 5 6 7 8 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 2 3 4 5 6 7 8 9 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ==== Q-mesh for screening function ==== Number of points in the irreducible wedge : 7 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02778 2) 1.66666667E-01 0.00000000E+00 0.00000000E+00 0.16667 3) 3.33333333E-01 0.00000000E+00 0.00000000E+00 0.16667 4) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.08333 5) 1.66666667E-01 1.66666667E-01 0.00000000E+00 0.16667 6) 3.33333333E-01 1.66666667E-01 0.00000000E+00 0.33333 7) 3.33333333E-01 3.33333333E-01 0.00000000E+00 0.05556 Together with 12 symmetry operations and time-reversal symmetry yields 36 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 9x 9x 40 total number of points = 3240 k eigenvalues [eV] 1 -16.12 -14.78 -7.64 -4.42 -4.42 -3.66 -3.07 -3.07 -1.80 1.26 1.26 1.34 1.34 3.38 4.83 5.55 7.23 8.85 9.50 9.50 11.44 11.78 11.78 14.33 14.97 15.38 15.38 15.56 15.59 15.59 17.40 18.58 20.70 20.70 22.98 23.24 23.25 23.25 23.54 23.54 23.84 24.26 24.26 24.68 25.27 25.27 25.41 26.09 27.68 27.68 27.88 28.54 29.25 29.25 30.54 30.75 30.75 31.78 33.16 33.16 34.00 34.00 35.28 35.41 36.90 37.60 37.60 38.36 38.36 38.82 40.01 40.01 40.05 40.88 40.88 41.60 42.87 42.87 43.89 44.53 2 -15.72 -14.58 -7.19 -5.27 -4.73 -3.98 -3.75 -2.92 -2.08 0.55 0.92 0.98 1.80 4.03 6.00 6.28 8.19 8.55 9.47 10.00 10.64 11.18 12.07 12.69 13.98 14.09 15.18 16.12 17.09 17.54 18.04 19.14 19.24 20.50 20.69 20.72 21.82 22.32 22.34 22.54 23.32 25.18 25.55 25.63 26.32 26.38 27.18 27.60 27.64 28.39 29.29 30.50 30.64 30.76 31.09 31.14 31.54 32.13 32.55 34.01 34.46 34.50 34.86 35.16 35.74 35.81 36.76 37.04 37.39 38.47 39.33 39.46 40.19 40.44 41.65 42.17 42.95 43.41 43.56 45.04 3 -14.75 -14.10 -7.22 -6.11 -5.87 -4.65 -3.47 -3.12 -2.85 0.61 0.65 1.74 2.49 5.19 5.98 6.39 7.59 7.69 9.99 10.19 10.92 11.22 13.01 13.26 13.38 13.81 14.38 15.13 16.87 16.90 17.80 18.60 18.65 19.39 19.78 21.70 22.00 22.13 22.84 23.68 24.04 24.82 25.21 26.07 26.89 27.09 27.33 27.56 27.91 28.10 29.94 30.29 30.81 31.23 31.68 32.25 32.80 33.16 33.60 34.45 34.47 36.13 36.85 36.90 37.11 37.23 38.05 38.21 38.86 39.58 40.15 40.25 41.53 42.10 42.17 42.80 42.81 43.34 43.49 43.55 4 -14.14 -13.83 -7.86 -6.80 -5.98 -5.01 -3.71 -2.73 -2.56 0.60 1.07 2.28 2.67 4.16 6.14 6.33 7.56 7.91 9.14 9.81 9.82 10.21 13.10 13.50 14.26 14.40 16.62 16.90 17.12 17.45 17.55 17.65 18.20 18.63 19.10 20.93 21.55 21.65 22.32 22.58 24.23 24.33 24.71 24.88 25.97 27.38 27.38 29.10 29.33 29.88 30.36 31.69 31.73 31.86 32.42 32.93 33.23 34.49 34.51 34.69 35.50 36.03 37.34 37.78 37.87 38.01 38.02 38.46 38.64 39.64 40.55 41.20 41.21 41.42 41.44 41.93 42.03 42.40 42.98 44.02 5 -15.02 -14.23 -6.86 -5.79 -5.51 -5.01 -3.80 -2.89 -2.52 0.20 0.89 1.03 2.60 4.99 6.66 7.10 8.40 8.42 9.34 10.03 10.29 10.95 10.98 13.19 13.61 14.51 15.31 15.59 15.79 16.46 18.07 18.46 19.24 19.97 20.64 21.17 21.42 22.84 23.30 23.51 24.21 24.50 25.19 25.68 26.85 26.94 27.27 27.66 27.89 28.07 29.48 29.91 30.77 30.96 32.07 32.44 32.93 33.42 33.97 34.57 34.75 34.91 35.39 36.10 36.49 36.97 37.09 37.69 38.59 38.61 39.57 40.40 40.44 40.80 41.53 42.00 42.68 42.70 43.20 44.07 6 -14.16 -13.80 -7.35 -6.83 -5.73 -5.08 -4.28 -3.55 -2.28 0.57 1.14 1.70 2.91 5.11 6.71 7.31 7.89 8.21 8.85 10.08 10.10 11.10 12.07 12.73 12.99 13.93 14.61 14.88 16.55 16.69 18.02 18.07 19.18 20.09 20.29 20.34 21.29 22.83 23.06 24.31 24.34 24.87 25.39 26.18 26.49 27.24 27.91 28.53 28.68 29.45 29.56 30.31 31.15 31.72 31.82 32.86 32.94 34.54 34.72 34.97 35.33 35.61 36.02 37.08 37.29 37.77 38.06 38.49 39.22 39.68 40.43 40.52 41.05 41.18 42.14 42.14 42.57 42.73 43.63 43.95 7 -13.85 -13.61 -7.31 -6.59 -6.13 -5.41 -4.88 -3.91 -1.77 0.08 1.41 1.95 3.52 5.42 5.69 7.91 8.81 9.85 9.88 10.00 10.60 11.14 11.38 11.61 11.94 12.01 14.27 15.15 15.95 16.40 16.50 16.89 17.76 20.71 21.39 22.30 22.78 23.80 24.00 24.55 25.14 25.30 25.36 26.15 26.71 27.20 28.43 28.60 29.09 29.68 30.09 30.24 31.17 31.81 32.33 32.86 33.10 33.30 34.83 35.13 35.15 35.39 35.74 36.18 36.48 37.16 37.55 38.36 38.68 38.70 39.83 40.49 40.80 42.10 42.40 42.45 42.80 43.08 43.48 43.60 Number of electrons calculated from density = 17.5653; Expected = 18.0000 average of density, n = 0.028440 r_s = 2.0323 omega_plasma = 16.2674 [eV] For q-point: 0.000010 0.000010 0.000000 dielectric constant = 1.0013 dielectric constant without local fields = 1.0015 === KS Band Gaps === >>>> For spin 1 Minimum optical gap = 1.8526 [eV], located at k-point : 0.3333 0.3333 0.0000 Fundamental gap = 1.8526 [eV], Top of valence bands at : 0.3333 0.3333 0.0000 Bottom of conduction at : 0.3333 0.3333 0.0000 SIGMA fundamental parameters: PLASMON POLE MODEL 1 number of plane-waves for SigmaX 253 number of plane-waves for SigmaC and W 253 number of plane-waves for wavefunctions 253 number of bands 80 number of independent spin polarizations 1 number of spinorial components 1 number of k-points in IBZ 7 number of q-points in IBZ 7 number of symmetry operations 12 number of k-points in BZ 36 number of q-points in BZ 36 number of frequencies for dSigma/dE 9 frequency step for dSigma/dE [eV] 0.25 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 EPSILON^-1 parameters (SCR file): dimension of the eps^-1 matrix on file 253 dimension of the eps^-1 matrix used 253 number of plane-waves for wavefunctions 253 number of bands 80 number of q-points in IBZ 7 number of frequencies 2 number of real frequencies 1 number of imag frequencies 1 matrix elements of self-energy operator (all in [eV]) Perturbative Calculation k = 0.000 0.000 0.000 Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 9 -1.796 -10.955 -8.366 0.403 0.811 -0.233 -8.528 2.427 0.630 10 1.258 -12.193 -7.182 -1.875 0.809 -0.236 -9.656 2.537 3.795 E^0_gap 3.054 E^GW_gap 3.164 DeltaE^GW_gap 0.110 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.9715341239E+00 5.9715341239E+00 2.0000000000E+01 Bohr amu 9.59400000E+01 3.20660000E+01 bdgw4 9 10 chksymbreak 0 diemac 4.00000000E+00 ecut1 1.00000000E+01 Hartree ecut2 1.00000000E+01 Hartree ecut3 3.99718978E+00 Hartree ecut4 3.99718978E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 3.99718978E+00 Hartree ecuteps4 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 0.00000000E+00 Hartree ecutsigx4 3.99718978E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 3.99718978E+00 Hartree ecutwfn4 3.99718978E+00 Hartree etotal1 -3.2305383877E+01 etotal3 0.0000000000E+00 etotal4 0.0000000000E+00 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.5544273764E-02 0.0000000000E+00 0.0000000000E+00 -3.5544273764E-02 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 112 getden1 0 getden2 -1 getden3 0 getden4 0 getkss1 0 getkss2 0 getkss3 -1 getkss4 -2 getsuscep1 0 getsuscep2 0 getsuscep3 0 getsuscep4 -1 getwfk1 0 getwfk2 -1 getwfk3 0 getwfk4 0 gwpara 2 gw_nqlwl 1 gw_nstep 2000 gw_qlwl 1.00000000E-05 1.00000000E-05 0.00000000E+00 gw_toldfeig 1.00000000E-06 Hartree icutcoul 2 inclvkb 0 iscf1 7 iscf2 -2 iscf3 7 iscf4 7 istwfk 1 0 0 1 0 0 0 jdtset 1 2 3 4 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66666667E-01 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.66666667E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 1.66666667E-01 0.00000000E+00 3.33333333E-01 3.33333333E-01 0.00000000E+00 kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptrlatt 6 0 0 0 6 0 0 0 1 kptrlen 3.58292047E+01 kssform1 1 kssform2 3 kssform3 1 kssform4 1 P mkmem 1 natom 3 nband1 130 nband2 80 nband3 80 nband4 80 nbandkss1 0 nbandkss2 80 nbandkss3 0 nbandkss4 0 nbdbuf1 0 nbdbuf2 2 nbdbuf3 0 nbdbuf4 0 ndtset 4 ngfft1 18 18 60 ngfft2 18 18 60 ngfft3 12 12 36 ngfft4 12 12 36 nkpt 7 nkptgw1 0 nkptgw2 0 nkptgw3 0 nkptgw4 1 npweps1 0 npweps2 0 npweps3 253 npweps4 0 npwsigx1 0 npwsigx2 0 npwsigx3 0 npwsigx4 253 npwwfn1 0 npwwfn2 0 npwwfn3 253 npwwfn4 253 nsheps1 0 nsheps2 0 nsheps3 45 nsheps4 0 nshsigx1 0 nshsigx2 0 nshsigx3 0 nshsigx4 45 nstep 2000 nsym 12 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 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 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 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 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 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 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 3.16044198E-01 Hartree ppmfrq4 0.00000000E+00 Hartree prtvol 10 rcut 1.00000000E+01 Bohr rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00 5.0000000000E-01 8.6602540378E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 spgroup 187 strten1 7.8119860401E-04 7.8119860401E-04 7.2161998608E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symmorphi 0 symrel 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 -1 0 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 1 1 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 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 1 1 0 0 -1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe1 1.00000000E-12 Hartree toldfe2 0.00000000E+00 Hartree toldfe3 1.00000000E-12 Hartree toldfe4 1.00000000E-12 Hartree tolwfr1 0.00000000E+00 tolwfr2 1.00000000E-10 tolwfr3 0.00000000E+00 tolwfr4 0.00000000E+00 typat 1 2 2 vcutgeo 1.0000000 1.0000000 0.0000000 wtk 0.02778 0.16667 0.16667 0.08333 0.16667 0.33333 0.05556 xangst1 1.5799998794E+00 9.1221335568E-01 0.0000000000E+00 1.5799998794E+00 -9.1221335564E-01 1.5649998805E+00 1.5799998794E+00 -9.1221335564E-01 -1.5649998805E+00 xangst2 1.5799998794E+00 9.1221335568E-01 0.0000000000E+00 1.5799998794E+00 -9.1221335564E-01 1.5649998805E+00 1.5799998794E+00 -9.1221335564E-01 -1.5649998805E+00 xangst3 1.5799998794E+00 9.1221335568E-01 0.0000000000E+00 1.5799998794E+00 -9.1221335564E-01 1.5649998805E+00 1.5799998794E+00 -9.1221335564E-01 -1.5649998805E+00 xangst4 1.5799998794E+00 9.1221335568E-01 0.0000000000E+00 1.5799998794E+00 -9.1221335564E-01 1.5649998805E+00 1.5799998794E+00 -9.1221335564E-01 -1.5649998805E+00 xcart1 2.9857670621E+00 1.7238334170E+00 0.0000000000E+00 2.9857670621E+00 -1.7238334169E+00 2.9574211721E+00 2.9857670621E+00 -1.7238334169E+00 -2.9574211721E+00 xcart2 2.9857670621E+00 1.7238334170E+00 0.0000000000E+00 2.9857670621E+00 -1.7238334169E+00 2.9574211721E+00 2.9857670621E+00 -1.7238334169E+00 -2.9574211721E+00 xcart3 2.9857670621E+00 1.7238334170E+00 0.0000000000E+00 2.9857670621E+00 -1.7238334169E+00 2.9574211721E+00 2.9857670621E+00 -1.7238334169E+00 -2.9574211721E+00 xcart4 2.9857670621E+00 1.7238334170E+00 0.0000000000E+00 2.9857670621E+00 -1.7238334169E+00 2.9574211721E+00 2.9857670621E+00 -1.7238334169E+00 -2.9574211721E+00 xred1 3.3333333335E-01 6.6666666669E-01 0.0000000000E+00 6.6666666668E-01 3.3333333335E-01 1.4787105861E-01 6.6666666668E-01 3.3333333335E-01 -1.4787105861E-01 xred2 3.3333333335E-01 6.6666666669E-01 0.0000000000E+00 6.6666666668E-01 3.3333333335E-01 1.4787105861E-01 6.6666666668E-01 3.3333333335E-01 -1.4787105861E-01 xred3 3.3333333335E-01 6.6666666669E-01 0.0000000000E+00 6.6666666668E-01 3.3333333335E-01 1.4787105861E-01 6.6666666668E-01 3.3333333335E-01 -1.4787105861E-01 xred4 3.3333333335E-01 6.6666666669E-01 0.0000000000E+00 6.6666666668E-01 3.3333333335E-01 1.4787105861E-01 6.6666666668E-01 3.3333333335E-01 -1.4787105861E-01 znucl 42.00000 16.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. [1] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [2] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). And optionally : [3] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). - - Proc. 0 individual time (sec): cpu= 28.8 wall= 73.2 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 0 COMMENTs to log file. +Overall time at end (sec) : cpu= 247.5 wall= 512.7