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- From: Emmanuel Arras <emmanuel.arras@cea.fr>
- To: forum@abinit.org
- Subject: {Spam?} Re: [abinit-forum] ecutsm and stress
- Date: Tue, 07 Apr 2009 18:39:43 +0200
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Sorry I didn't look before... Thanks. Josef Zwanziger a écrit : 3d21fbf50904070834y577e55a3n49dc43d228c145ee@mail.gmail.com" type="cite">Hi, Don Hamann answered this question on the forum a few months ago. What you are seeing is normal. After optimization I typically leave ecutsm to whatever I used for the optcell run, for all subsequent calculations. Joe On Tue, Apr 7, 2009 at 10:46 AM, Emmanuel Arras <emmanuel.arras@cea.fr> wrote:I have a problem with ecutsm and stress. I use Aluminium with HGH Krack pseudo as an exemple (files attached) The sheme I use is the following : - Dataset 1 : full relaxation (optcell 2) with ecut 61 Ry, ecutsm 1 Ry, dilatmx 1.2 - Dataset 2 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 61.0 Ry, ecutsm 0 Ry - Dataset 3 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 60.5 Ry, ecutsm 0 Ry - Dataset 4 : use dataset 1 cell, and compute total energy (optcell 0) with ecut 60.0 Ry, ecutsm 0 Ry The cutoff is completely converged at 60 Ry ( better than 0.03 mHa / atom). The stress tensors I get for the 4 datasets are the following : ________________________________ =DATASET 1======================================================== -Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06 GPa] - sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00 =DATASET 2======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5177E-02 GPa] - sigma(1 1)= 1.51766871E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.51766871E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.51766871E-02 sigma(2 1)= 0.00000000E+00 =DATASET 3======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5484E-02 GPa] - sigma(1 1)= 1.54841346E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.54841346E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.54841346E-02 sigma(2 1)= 0.00000000E+00 =DATASET 4======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -1.5770E-02 GPa] - sigma(1 1)= 1.57695987E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.57695987E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.57695987E-02 sigma(2 1)= 0.00000000E+00 ________________________________ Now my problem : I don't understand why there is such a strong discrepency between the calculations for the components of stress tensor between "with ecutsm" and "without ecutsm". I get that the basis is not the same, and that the equilibrium parameter shoult not be the same, but I don't understand why none of the results for 61Ry, 60.5Ry and 60 Ry reproduce better 61 Ry + ecutsm 1 Ry... If I redo the same calculations with 101, 100.5 and 100 Ry, it gives the following results : ________________________________ =DATASET 1======================================================== -Cartesian components of stress tensor (GPa) [Pressure= 5.7236E-06 GPa] - sigma(1 1)= -5.72364208E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.72364231E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.72364218E-06 sigma(2 1)= 0.00000000E+00 =DATASET 2======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -8.6571E-04 GPa] - sigma(1 1)= 8.65710967E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 8.65710967E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 8.65710967E-04 sigma(2 1)= 0.00000000E+00 =DATASET 3======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -9.0825E-04 GPa] - sigma(1 1)= 9.08253977E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.08253977E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.08253977E-04 sigma(2 1)= 0.00000000E+00 =DATASET 4======================================================== -Cartesian components of stress tensor (GPa) [Pressure= -9.5470E-04 GPa] - sigma(1 1)= 9.54700058E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.54700058E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.54700058E-04 sigma(2 1)= 0.00000000E+00 ________________________________ we can see that the difference is indeed smaller, but still... Is it normal? Thanks Emmanuel ARRAS L_Sim (Laboratoire de Simulation Atomistique) SP2M / INAC CEA Grenoble tel : 00 33 4 38786862 Goedecker pseudopotential for Al 13 3 070301 zatom,zion,pspdat 10 11 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well 0.45000000 1 -7.55476126 rloc nloc c1 2 nnonloc 0.48743529 2 6.95993832 -1.88883584 rs ns hs11 hs12 2.43847659 hs22 0.56218949 2 1.86529857 0.00000000 rp np hp11 hp12 0.00000000 hp22 0.01323750 -0.01265070 kp11 kp12 0.01496851 kp22 ndtset 4 nband 12 diemac 10000 diemix 0.8d0 occopt 3 tsmear 300 K toldfe 1.0d-9 nstep 50 ionmov1 2 tolmxf1 1.0d-6 ntime1 50 optcell1 2 strfact1 1000 getwfk2 1 getwfk3 1 getwfk4 1 getcell2 1 getcell3 1 getcell4 1 ecut1 61.0 Ry ecutsm1 1 Ry dilatmx1 1.2 ecut2 61.0 Ry #ecutsm2 0 Ry #dilatmx2 1.0 ecut3 60.5 Ry #ecutsm 1 Ry #dilatmx 1.0 ecut4 60.0 Ry #ecutsm 1 Ry #dilatmx 1.0 iscf 7 ############################################# K-POINTS ############################################## kptopt 1 ngkpt 12 12 12 nshiftk 1 shiftk 0.5 0.5 0.5 ############################################# GEOMETRY ############################################## chkprim 0 acell 3*4.03813 Angstrom natom 4 ntypat 1 znucl 13 typat 4*1 xred 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 .Version 5.6.5 of ABINIT .(MPI version, prepared for a x86_64_linux_pathscale2.5 computer) .Copyright (C) 1998-2008 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 7 Apr 2009. - input file -> Al.in - output file -> Al.out - root for input files -> Al_in - root for output files -> Al_out DATASET 1 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 12 mffmem = 1 P mgfft = 48 mkmem = 4 mpssoang= 2 mpw = 6205 mqgrid = 3001 natom = 4 nfft = 110592 nkpt = 56 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ P This job should need less than 39.942 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 63.627 Mbytes ; DEN or POT disk file : 0.846 Mbytes. ================================================================================ DATASET 2 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 12 mffmem = 1 P mgfft = 40 mkmem = 4 mpssoang= 2 mpw = 3620 mqgrid = 3001 natom = 4 nfft = 64000 nkpt = 56 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ memory : COMMENT - The determination of memory needs at this stage is meaningless, since getcell = 1 is non-zero, while idtset= 2. The following numbers are obtained by supposing that acell and rprim are NOT taken from a previous dataset. You cannot rely on them. P This job should need less than 23.686 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 37.121 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ DATASET 3 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 12 mffmem = 1 P mgfft = 40 mkmem = 4 mpssoang= 2 mpw = 3555 mqgrid = 3001 natom = 4 nfft = 64000 nkpt = 56 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ memory : COMMENT - The determination of memory needs at this stage is meaningless, since getcell = 1 is non-zero, while idtset= 3. The following numbers are obtained by supposing that acell and rprim are NOT taken from a previous dataset. You cannot rely on them. P This job should need less than 23.636 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 36.455 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ DATASET 4 : the unit cell is not primitive ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 12 mffmem = 1 P mgfft = 40 mkmem = 4 mpssoang= 2 mpw = 3509 mqgrid = 3001 natom = 4 nfft = 64000 nkpt = 56 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1 occopt = 3 ================================================================================ memory : COMMENT - The determination of memory needs at this stage is meaningless, since getcell = 1 is non-zero, while idtset= 4. The following numbers are obtained by supposing that acell and rprim are NOT taken from a previous dataset. You cannot rely on them. P This job should need less than 23.600 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 35.983 Mbytes ; DEN or POT disk file : 0.490 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr amu 2.69815390E+01 diemac 1.00000000E+04 diemix 8.00000000E-01 dilatmx1 1.20000000E+00 dilatmx2 1.00000000E+00 dilatmx3 1.00000000E+00 dilatmx4 1.00000000E+00 ecut1 3.05000000E+01 Hartree ecut2 3.05000000E+01 Hartree ecut3 3.02500000E+01 Hartree ecut4 3.00000000E+01 Hartree ecutsm1 5.00000000E-01 Hartree ecutsm2 0.00000000E+00 Hartree ecutsm3 0.00000000E+00 Hartree ecutsm4 0.00000000E+00 Hartree getcell1 0 getcell2 1 getcell3 1 getcell4 1 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 ionmov1 2 ionmov2 0 ionmov3 0 ionmov4 0 ixc 11 jdtset 1 2 3 4 kpt 4.16666667E-02 4.16666667E-02 4.16666667E-02 1.25000000E-01 4.16666667E-02 4.16666667E-02 2.08333333E-01 4.16666667E-02 4.16666667E-02 2.91666667E-01 4.16666667E-02 4.16666667E-02 3.75000000E-01 4.16666667E-02 4.16666667E-02 4.58333333E-01 4.16666667E-02 4.16666667E-02 1.25000000E-01 1.25000000E-01 4.16666667E-02 2.08333333E-01 1.25000000E-01 4.16666667E-02 2.91666667E-01 1.25000000E-01 4.16666667E-02 3.75000000E-01 1.25000000E-01 4.16666667E-02 4.58333333E-01 1.25000000E-01 4.16666667E-02 2.08333333E-01 2.08333333E-01 4.16666667E-02 2.91666667E-01 2.08333333E-01 4.16666667E-02 3.75000000E-01 2.08333333E-01 4.16666667E-02 4.58333333E-01 2.08333333E-01 4.16666667E-02 2.91666667E-01 2.91666667E-01 4.16666667E-02 3.75000000E-01 2.91666667E-01 4.16666667E-02 4.58333333E-01 2.91666667E-01 4.16666667E-02 3.75000000E-01 3.75000000E-01 4.16666667E-02 4.58333333E-01 3.75000000E-01 4.16666667E-02 4.58333333E-01 4.58333333E-01 4.16666667E-02 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.08333333E-01 1.25000000E-01 1.25000000E-01 2.91666667E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 4.58333333E-01 1.25000000E-01 1.25000000E-01 2.08333333E-01 2.08333333E-01 1.25000000E-01 2.91666667E-01 2.08333333E-01 1.25000000E-01 3.75000000E-01 2.08333333E-01 1.25000000E-01 4.58333333E-01 2.08333333E-01 1.25000000E-01 2.91666667E-01 2.91666667E-01 1.25000000E-01 3.75000000E-01 2.91666667E-01 1.25000000E-01 4.58333333E-01 2.91666667E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 4.58333333E-01 3.75000000E-01 1.25000000E-01 4.58333333E-01 4.58333333E-01 1.25000000E-01 2.08333333E-01 2.08333333E-01 2.08333333E-01 2.91666667E-01 2.08333333E-01 2.08333333E-01 3.75000000E-01 2.08333333E-01 2.08333333E-01 4.58333333E-01 2.08333333E-01 2.08333333E-01 2.91666667E-01 2.91666667E-01 2.08333333E-01 3.75000000E-01 2.91666667E-01 2.08333333E-01 4.58333333E-01 2.91666667E-01 2.08333333E-01 3.75000000E-01 3.75000000E-01 2.08333333E-01 4.58333333E-01 3.75000000E-01 2.08333333E-01 4.58333333E-01 4.58333333E-01 2.08333333E-01 2.91666667E-01 2.91666667E-01 2.91666667E-01 3.75000000E-01 2.91666667E-01 2.91666667E-01 4.58333333E-01 2.91666667E-01 2.91666667E-01 3.75000000E-01 3.75000000E-01 2.91666667E-01 outvar1 : prtvol=0, do not print more k-points. kptrlen 9.15715175E+01 kptopt 1 kptrlatt 12 0 0 0 12 0 0 0 12 P mkmem 4 natom 4 nband 12 ndtset 4 ngfft1 48 48 48 ngfft2 40 40 40 ngfft3 40 40 40 ngfft4 40 40 40 nkpt 56 nstep 50 nsym 192 ntime1 50 ntime2 0 ntime3 0 ntime4 0 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 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0.01389 0.02778 0.02778 0.02778 0.01389 0.02778 0.02778 0.01389 0.02778 0.01389 0.00463 0.01389 0.01389 0.01389 0.01389 0.02778 0.02778 0.01389 0.02778 0.01389 0.00463 0.01389 0.01389 0.01389 outvar1 : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.0190650000E+00 2.0190650000E+00 0.0000000000E+00 2.0190650000E+00 0.0000000000E+00 2.0190650000E+00 0.0000000000E+00 2.0190650000E+00 2.0190650000E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.8154798945E+00 3.8154798945E+00 0.0000000000E+00 3.8154798945E+00 0.0000000000E+00 3.8154798945E+00 0.0000000000E+00 3.8154798945E+00 3.8154798945E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.6309598 0.0000000 0.0000000 G(1)= 0.1310451 0.0000000 0.0000000 R(2)= 0.0000000 7.6309598 0.0000000 G(2)= 0.0000000 0.1310451 0.0000000 R(3)= 0.0000000 0.0000000 7.6309598 G(3)= 0.0000000 0.0000000 0.1310451 Unit cell volume ucvol= 4.4436260E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48 ecut(hartree)= 43.920 => boxcut(ratio)= 2.10846 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is 13al.3.hgh - pspatm: opening atomic psp file 13al.3.hgh Goedecker pseudopotential for Al 13.00000 3.00000 70301 znucl, zion, pspdat 10 11 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4500000 cc(1:1)= -7.5547613 for angular momentum l = 0 r(l) = 0.4874353 h11, h12, h13 = 6.9599383 -1.8888358 0.0000000 h22, h23 = 2.4384766 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.5621895 h11, h12, h13 = 1.8652986 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0132375 -0.0126507 0.0000000 k22, k23 = 0.0149685 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -7.02543141 --- l ekb(1:nproj) --> 0 0.719784 3.138644 1 0.000000 0.742672 pspatm: atomic psp has been read and splines computed -3.37220708E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 12 bands with npw= 6160 for ikpt= 1 by node 0 P newkpt: treating 12 bands with npw= 6183 for ikpt= 2 by node 0 P newkpt: treating 12 bands with npw= 6191 for ikpt= 3 by node 0 P newkpt: treating 12 bands with npw= 6185 for ikpt= 4 by node 0 P newkpt: treating 12 bands with npw= 6188 for ikpt= 5 by node 1 P newkpt: treating 12 bands with npw= 6188 for ikpt= 6 by node 1 P newkpt: treating 12 bands with npw= 6190 for ikpt= 7 by node 1 P newkpt: treating 12 bands with npw= 6185 for ikpt= 8 by node 1 P newkpt: treating 12 bands with npw= 6178 for ikpt= 9 by node 2 P newkpt: treating 12 bands with npw= 6185 for ikpt= 10 by node 2 P newkpt: treating 12 bands with npw= 6192 for ikpt= 11 by node 2 P newkpt: treating 12 bands with npw= 6179 for ikpt= 12 by node 2 P newkpt: treating 12 bands with npw= 6185 for ikpt= 13 by node 3 P newkpt: treating 12 bands with npw= 6179 for ikpt= 14 by node 3 P newkpt: treating 12 bands with npw= 6188 for ikpt= 15 by node 3 P newkpt: treating 12 bands with npw= 6177 for ikpt= 16 by node 3 P newkpt: treating 12 bands with npw= 6175 for ikpt= 17 by node 4 P newkpt: treating 12 bands with npw= 6183 for ikpt= 18 by node 4 P newkpt: treating 12 bands with npw= 6170 for ikpt= 19 by node 4 P newkpt: treating 12 bands with npw= 6177 for ikpt= 20 by node 4 P newkpt: treating 12 bands with npw= 6183 for ikpt= 21 by node 5 P newkpt: treating 12 bands with npw= 6205 for ikpt= 22 by node 5 P newkpt: treating 12 bands with npw= 6185 for ikpt= 23 by node 5 P newkpt: treating 12 bands with npw= 6183 for ikpt= 24 by node 5 P newkpt: treating 12 bands with npw= 6183 for ikpt= 25 by node 6 P newkpt: treating 12 bands with npw= 6183 for ikpt= 26 by node 6 P newkpt: treating 12 bands with npw= 6178 for ikpt= 27 by node 6 P newkpt: treating 12 bands with npw= 6176 for ikpt= 28 by node 6 P newkpt: treating 12 bands with npw= 6172 for ikpt= 29 by node 7 P newkpt: treating 12 bands with npw= 6186 for ikpt= 30 by node 7 P newkpt: treating 12 bands with npw= 6175 for ikpt= 31 by node 7 P newkpt: treating 12 bands with npw= 6169 for ikpt= 32 by node 7 P newkpt: treating 12 bands with npw= 6178 for ikpt= 33 by node 8 P newkpt: treating 12 bands with npw= 6190 for ikpt= 34 by node 8 P newkpt: treating 12 bands with npw= 6176 for ikpt= 35 by node 8 P newkpt: treating 12 bands with npw= 6173 for ikpt= 36 by node 8 P newkpt: treating 12 bands with npw= 6178 for ikpt= 37 by node 9 P newkpt: treating 12 bands with npw= 6174 for ikpt= 38 by node 9 P newkpt: treating 12 bands with npw= 6178 for ikpt= 39 by node 9 P newkpt: treating 12 bands with npw= 6190 for ikpt= 40 by node 9 P newkpt: treating 12 bands with npw= 6182 for ikpt= 41 by node 10 P newkpt: treating 12 bands with npw= 6182 for ikpt= 42 by node 10 P newkpt: treating 12 bands with npw= 6180 for ikpt= 43 by node 10 P newkpt: treating 12 bands with npw= 6187 for ikpt= 44 by node 10 P newkpt: treating 12 bands with npw= 6170 for ikpt= 45 by node 11 P newkpt: treating 12 bands with npw= 6174 for ikpt= 46 by node 11 P newkpt: treating 12 bands with npw= 6169 for ikpt= 47 by node 11 P newkpt: treating 12 bands with npw= 6175 for ikpt= 48 by node 11 P newkpt: treating 12 bands with npw= 6188 for ikpt= 49 by node 12 P newkpt: treating 12 bands with npw= 6175 for ikpt= 50 by node 12 newkpt: prtvol=0 or 1, do not print more k-points. setup2: Arith. and geom. avg. npw (full set) are 6177.852 6177.841 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.2853393214742 -8.285E+00 2.410E-02 6.087E+01 0.000E+00 0.000E+00 ETOT 2 -8.2958027686919 -1.046E-02 8.053E-04 5.357E+00 0.000E+00 0.000E+00 ETOT 3 -8.2959301101808 -1.273E-04 1.645E-04 3.572E-02 0.000E+00 0.000E+00 ETOT 4 -8.2959306862210 -5.760E-07 1.094E-04 1.121E-03 0.000E+00 0.000E+00 ETOT 5 -8.2959307184191 -3.220E-08 2.183E-04 3.279E-05 0.000E+00 0.000E+00 ETOT 6 -8.2959307201977 -1.779E-09 7.350E-05 3.714E-07 0.000E+00 0.000E+00 ETOT 7 -8.2959307202243 -2.655E-11 1.515E-04 2.099E-09 0.000E+00 0.000E+00 ETOT 8 -8.2959307202246 -3.784E-13 3.734E-05 4.699E-11 0.000E+00 0.000E+00 At SCF step 8, etot is converged : for the second time, diff in etot= 3.784E-13 < toldfe= 1.000E-09 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.63180325E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.63180325E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.63180325E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 4.4436259591E+02 Bohr^3 lengths= 7.6309597890E+00 7.6309597890E+00 7.6309597890E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 3.81547989449477E+00 3.81547989449477E+00 0.00000000000000E+00 3.81547989449477E+00 0.00000000000000E+00 3.81547989449477E+00 0.00000000000000E+00 3.81547989449477E+00 3.81547989449477E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -8.29593072022465E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.2959307202342 -8.296E+00 1.888E-05 1.673E-10 0.000E+00 0.000E+00 ETOT 2 -8.2959307202340 1.510E-13 8.990E-06 1.191E-11 0.000E+00 0.000E+00 ETOT 3 -8.2959307202338 1.847E-13 5.883E-06 2.464E-13 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.847E-13 < toldfe= 1.000E-09 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.25244439E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.25244439E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.25244439E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 4.4436194331E+02 Bohr^3 lengths= 7.6309560533E+00 7.6309560533E+00 7.6309560533E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) -1.05900788878761E-16 -1.05900788878761E-16 -1.05900788878761E-16 3.81547802666104E+00 3.81547802666104E+00 -1.05900788878761E-16 3.81547802666104E+00 -1.05900788878761E-16 3.81547802666104E+00 -1.05900788878761E-16 3.81547802666104E+00 3.81547802666104E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -8.29593072023385E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.2959307202470 -8.296E+00 4.639E-06 1.766E-09 0.000E+00 0.000E+00 ETOT 2 -8.2959307202472 -2.434E-13 3.561E-06 1.252E-10 0.000E+00 0.000E+00 ETOT 3 -8.2959307202473 -1.297E-13 4.062E-06 2.525E-12 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.297E-13 < toldfe= 1.000E-09 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00 rprim= 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 ucvol= 4.4435978878E+02 Bohr^3 lengths= 7.6309437202E+00 7.6309437202E+00 7.6309437202E+00 Bohr angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees Cartesian coordinates (bohr) -5.61427439196660E-16 -5.61427439196660E-16 -5.61427439196660E-16 3.81547186009059E+00 3.81547186009059E+00 -5.61427439196660E-16 3.81547186009059E+00 -5.61427439196660E-16 3.81547186009059E+00 -5.61427439196660E-16 3.81547186009059E+00 3.81547186009059E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -8.29593072024735E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 2.2037E-07 < tolmxf= 1.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0354E-08; max= 4.0617E-06 0.0417 0.0417 0.0417 1 5.97977E-17 kpt; spin; max resid(k); each band: 3.14E-18 4.68E-18 4.68E-18 4.68E-18 9.54E-18 9.54E-18 9.54E-18 5.98E-17 5.98E-17 5.98E-17 3.18E-18 3.28E-18 0.1250 0.0417 0.0417 1 6.06454E-17 kpt; spin; max resid(k); each band: 2.86E-18 7.40E-18 5.75E-18 5.75E-18 1.50E-17 1.50E-17 8.12E-18 2.51E-17 2.51E-17 6.06E-17 1.20E-17 1.33E-17 0.2083 0.0417 0.0417 1 6.26230E-17 kpt; spin; max resid(k); each band: 2.41E-18 1.10E-17 6.33E-18 6.33E-18 1.88E-17 1.88E-17 1.74E-17 8.42E-18 8.42E-18 2.61E-17 2.61E-17 6.26E-17 0.2917 0.0417 0.0417 1 6.58812E-17 kpt; spin; max resid(k); each band: 1.98E-18 9.77E-18 6.42E-18 6.42E-18 2.02E-17 2.02E-17 9.46E-18 9.46E-18 1.86E-17 1.86E-17 2.03E-17 6.59E-17 0.3750 0.0417 0.0417 1 7.58389E-17 kpt; spin; max resid(k); each band: 1.76E-18 8.47E-18 6.12E-18 6.12E-18 7.94E-18 7.94E-18 1.92E-17 1.92E-17 1.94E-17 1.94E-17 9.25E-18 7.58E-17 0.4583 0.0417 0.0417 1 9.21832E-14 kpt; spin; max resid(k); each band: 2.08E-18 2.20E-18 5.07E-18 5.07E-18 5.16E-18 5.16E-18 9.07E-18 9.07E-18 1.50E-17 1.50E-17 6.12E-17 9.22E-14 0.1250 0.1250 0.0417 1 2.54099E-17 kpt; spin; max resid(k); each band: 2.62E-18 9.88E-18 9.88E-18 5.06E-18 1.27E-17 1.22E-17 1.22E-17 9.17E-18 2.54E-17 2.54E-17 1.46E-17 1.49E-17 0.2083 0.1250 0.0417 1 9.62740E-10 kpt; spin; max resid(k); each band: 2.24E-18 1.13E-17 1.14E-17 5.93E-18 1.74E-17 1.41E-17 1.44E-17 9.41E-18 8.89E-18 1.57E-17 2.61E-17 9.63E-10 0.2917 0.1250 0.0417 1 2.31144E-17 kpt; spin; max resid(k); each band: 1.89E-18 9.76E-18 1.20E-17 6.08E-18 8.38E-18 2.31E-17 9.43E-18 1.47E-17 1.84E-17 8.03E-18 2.25E-17 1.88E-17 0.3750 0.1250 0.0417 1 2.44326E-17 kpt; spin; max resid(k); each band: 1.73E-18 7.24E-18 1.20E-17 5.15E-18 8.32E-18 2.44E-17 4.94E-18 9.91E-18 1.79E-17 2.13E-17 1.23E-17 1.31E-17 0.4583 0.1250 0.0417 1 2.28748E-17 kpt; spin; max resid(k); each band: 2.38E-18 2.57E-18 1.13E-17 8.66E-18 8.67E-18 6.56E-18 1.80E-17 8.61E-18 2.10E-17 2.29E-17 1.35E-17 1.38E-17 0.2083 0.2083 0.0417 1 2.61879E-17 kpt; spin; max resid(k); each band: 1.98E-18 1.60E-17 1.60E-17 4.98E-18 7.24E-18 9.46E-18 1.50E-17 1.50E-17 1.35E-17 1.35E-17 2.62E-17 2.62E-17 0.2917 0.2083 0.0417 1 2.62885E-17 kpt; spin; max resid(k); each band: 1.77E-18 1.50E-17 1.71E-17 4.30E-18 3.69E-18 1.46E-17 5.00E-18 9.66E-18 5.39E-18 1.74E-17 1.56E-17 2.63E-17 0.3750 0.2083 0.0417 1 3.18905E-11 kpt; spin; max resid(k); each band: 1.72E-18 4.12E-18 1.76E-17 8.55E-18 9.04E-18 2.31E-17 6.13E-18 8.60E-18 2.19E-17 5.83E-18 9.37E-12 3.19E-11 0.4583 0.2083 0.0417 1 5.17946E-17 kpt; spin; max resid(k); each band: 2.54E-18 2.81E-18 1.77E-17 1.19E-17 7.21E-18 6.67E-18 1.87E-17 1.75E-17 2.28E-17 5.18E-17 2.10E-17 8.53E-18 0.2917 0.2917 0.0417 1 2.14600E-17 kpt; spin; max resid(k); each band: 1.71E-18 1.62E-17 1.62E-17 3.96E-18 6.87E-18 8.94E-18 6.06E-18 6.06E-18 9.08E-18 9.08E-18 2.15E-17 2.15E-17 0.3750 0.2917 0.0417 1 3.20217E-17 kpt; spin; max resid(k); each band: 2.52E-18 6.86E-18 1.68E-17 5.46E-18 5.67E-18 1.69E-17 6.32E-18 1.16E-17 1.69E-17 3.20E-17 9.13E-18 2.18E-17 0.4583 0.2917 0.0417 1 8.58155E-08 kpt; spin; max resid(k); each band: 2.73E-18 7.06E-18 1.69E-17 1.02E-17 5.29E-18 6.54E-18 1.01E-17 1.81E-17 1.19E-17 8.66E-18 1.29E-17 8.58E-08 0.3750 0.3750 0.0417 1 1.35487E-17 kpt; spin; max resid(k); each band: 7.14E-18 8.23E-18 8.23E-18 1.03E-17 5.43E-18 9.67E-18 1.19E-17 1.19E-17 1.35E-17 1.35E-17 5.20E-18 9.25E-18 0.4583 0.3750 0.0417 1 2.11783E-17 kpt; spin; max resid(k); each band: 7.65E-18 8.02E-18 9.16E-18 9.86E-18 5.24E-18 5.05E-18 1.85E-17 5.01E-18 1.03E-17 5.09E-18 1.02E-17 2.12E-17 0.4583 0.4583 0.0417 1 1.99741E-17 kpt; spin; max resid(k); each band: 8.26E-18 8.75E-18 8.75E-18 9.34E-18 5.15E-18 5.05E-18 5.05E-18 5.05E-18 1.87E-17 2.00E-17 2.00E-17 9.59E-18 0.1250 0.1250 0.1250 1 1.64225E-17 kpt; spin; max resid(k); each band: 2.42E-18 8.43E-18 8.43E-18 8.43E-18 1.64E-17 1.64E-17 1.64E-17 9.65E-18 9.65E-18 9.65E-18 3.42E-18 3.42E-18 0.2083 0.1250 0.1250 1 6.37117E-17 kpt; spin; max resid(k); each band: 2.10E-18 1.24E-17 1.07E-17 1.07E-17 8.71E-18 8.71E-18 2.75E-17 2.75E-17 1.40E-17 1.26E-17 6.35E-17 6.37E-17 0.2917 0.1250 0.1250 1 2.56154E-17 kpt; spin; max resid(k); each band: 1.82E-18 1.12E-17 1.16E-17 1.16E-17 7.73E-18 7.73E-18 2.56E-17 2.56E-17 1.57E-17 1.42E-17 1.88E-17 1.88E-17 0.3750 0.1250 0.1250 1 1.03211E-12 kpt; spin; max resid(k); each band: 3.15E-18 3.79E-18 1.15E-17 1.15E-17 1.20E-17 1.20E-17 1.73E-17 1.73E-17 6.23E-18 2.15E-17 2.15E-17 1.03E-12 0.4583 0.1250 0.1250 1 2.27543E-17 kpt; spin; max resid(k); each band: 3.24E-18 3.47E-18 8.93E-18 8.93E-18 1.53E-17 1.53E-17 9.93E-18 9.93E-18 2.28E-17 2.28E-17 5.89E-18 6.08E-18 0.2083 0.2083 0.1250 1 7.46659E-16 kpt; spin; max resid(k); each band: 1.89E-18 1.52E-17 1.52E-17 8.82E-18 3.54E-18 2.04E-17 6.64E-18 6.64E-18 2.55E-17 2.55E-17 8.49E-17 7.47E-16 0.2917 0.2083 0.1250 1 7.35288E-17 kpt; spin; max resid(k); each band: 3.41E-18 1.13E-17 1.67E-17 8.57E-18 5.65E-18 1.07E-17 2.11E-17 1.49E-17 2.35E-17 7.35E-17 1.90E-17 1.43E-17 0.3750 0.2083 0.1250 1 5.53654E-17 kpt; spin; max resid(k); each band: 3.49E-18 4.35E-18 1.73E-17 8.79E-18 1.51E-17 1.24E-17 1.78E-17 4.11E-18 9.92E-18 2.18E-17 1.46E-17 5.54E-17 0.4583 0.2083 0.1250 1 2.31745E-17 kpt; spin; max resid(k); each band: 3.66E-18 3.94E-18 1.24E-17 9.35E-18 1.62E-17 1.36E-17 1.70E-17 1.46E-17 1.01E-17 1.45E-17 2.32E-17 2.13E-17 0.2917 0.2917 0.1250 1 2.06523E-17 kpt; spin; max resid(k); each band: 3.55E-18 1.11E-17 1.44E-17 7.24E-18 7.38E-18 1.68E-17 1.44E-17 2.07E-17 1.37E-17 1.57E-17 1.34E-17 1.93E-17 0.3750 0.2917 0.1250 1 4.14176E-17 kpt; spin; max resid(k); each band: 3.72E-18 5.84E-18 1.66E-17 4.19E-18 1.10E-17 1.23E-17 1.46E-17 2.17E-17 1.36E-17 1.05E-17 2.24E-17 4.14E-17 0.4583 0.2917 0.1250 1 1.18000E-06 kpt; spin; max resid(k); each band: 3.98E-18 6.07E-18 1.67E-17 1.18E-17 1.07E-17 1.30E-17 1.49E-17 3.87E-18 1.47E-17 1.67E-17 2.06E-17 1.18E-06 0.3750 0.3750 0.1250 1 1.18675E-07 kpt; spin; max resid(k); each band: 4.03E-18 8.39E-18 1.48E-17 1.02E-17 1.00E-17 1.17E-17 8.55E-18 3.94E-18 2.15E-17 2.46E-17 2.39E-17 1.19E-07 0.4583 0.3750 0.1250 1 2.31128E-17 kpt; spin; max resid(k); each band: 7.52E-18 7.89E-18 9.05E-18 9.79E-18 9.62E-18 9.12E-18 8.71E-18 8.70E-18 2.25E-17 1.39E-17 1.35E-17 2.31E-17 0.4583 0.4583 0.1250 1 2.31753E-17 kpt; spin; max resid(k); each band: 8.17E-18 8.68E-18 8.68E-18 9.30E-18 9.45E-18 9.16E-18 9.16E-18 9.01E-18 2.24E-17 2.32E-17 2.32E-17 2.28E-17 0.2083 0.2083 0.2083 1 1.37139E-17 kpt; spin; max resid(k); each band: 3.65E-18 1.34E-17 1.34E-17 1.34E-17 5.25E-18 5.25E-18 5.25E-18 1.22E-17 1.22E-17 1.22E-17 1.37E-17 4.26E-18 0.2917 0.2083 0.2083 1 2.42226E-17 kpt; spin; max resid(k); each band: 3.77E-18 1.22E-17 1.41E-17 1.52E-17 9.39E-18 6.94E-18 5.46E-18 1.37E-17 2.42E-17 1.32E-17 1.43E-17 2.25E-17 0.3750 0.2083 0.2083 1 2.36836E-17 kpt; spin; max resid(k); each band: 3.92E-18 4.93E-18 1.67E-17 1.67E-17 1.35E-17 1.35E-17 1.19E-17 1.28E-17 2.37E-17 2.37E-17 1.89E-17 1.89E-17 0.4583 0.2083 0.2083 1 2.20793E-17 kpt; spin; max resid(k); each band: 4.16E-18 4.49E-18 9.63E-18 9.63E-18 2.14E-17 2.14E-17 1.21E-17 3.47E-18 1.02E-17 1.02E-17 2.21E-17 2.21E-17 0.2917 0.2917 0.2083 1 6.50409E-17 kpt; spin; max resid(k); each band: 3.99E-18 1.34E-17 1.36E-17 1.38E-17 6.52E-18 8.19E-18 7.70E-18 3.53E-18 1.24E-17 1.65E-17 6.50E-17 1.31E-17 0.3750 0.2917 0.2083 1 7.35245E-17 kpt; spin; max resid(k); each band: 4.23E-18 9.57E-18 1.61E-17 7.62E-18 1.20E-17 1.29E-17 4.37E-18 3.45E-18 1.34E-17 1.67E-17 1.96E-17 7.35E-17 0.4583 0.2917 0.2083 1 2.39260E-17 kpt; spin; max resid(k); each band: 4.53E-18 4.92E-18 1.62E-17 9.04E-18 2.05E-17 1.42E-17 3.32E-18 3.38E-18 2.39E-17 1.06E-17 2.13E-17 1.82E-17 0.3750 0.3750 0.2083 1 7.48431E-17 kpt; spin; max resid(k); each band: 4.54E-18 1.31E-17 8.57E-18 4.46E-18 1.55E-17 8.10E-18 1.12E-17 3.39E-18 1.24E-17 2.06E-17 1.50E-17 7.48E-17 0.4583 0.3750 0.2083 1 4.06172E-06 kpt; spin; max resid(k); each band: 7.01E-18 7.55E-18 9.36E-18 9.64E-18 1.52E-17 9.53E-18 8.41E-18 7.92E-18 1.33E-17 1.97E-17 2.25E-17 4.06E-06 0.4583 0.4583 0.2083 1 2.39233E-17 kpt; spin; max resid(k); each band: 8.01E-18 8.54E-18 8.54E-18 9.22E-18 9.83E-18 9.35E-18 9.35E-18 9.08E-18 1.21E-17 1.29E-17 1.29E-17 2.39E-17 0.2917 0.2917 0.2917 1 1.45766E-17 kpt; spin; max resid(k); each band: 4.29E-18 1.28E-17 1.28E-17 1.28E-17 6.12E-18 6.12E-18 6.12E-18 3.47E-18 1.46E-17 1.46E-17 1.46E-17 5.90E-18 0.3750 0.2917 0.2917 1 6.24256E-17 kpt; spin; max resid(k); each band: 4.59E-18 1.13E-17 1.40E-17 1.35E-17 7.93E-18 9.24E-18 5.69E-18 3.44E-18 1.58E-17 1.68E-17 5.88E-17 6.24E-17 0.4583 0.2917 0.2917 1 1.88815E-17 kpt; spin; max resid(k); each band: 4.94E-18 5.37E-18 9.29E-18 9.29E-18 1.89E-17 1.89E-17 3.38E-18 3.42E-18 1.76E-17 1.76E-17 1.89E-17 1.89E-17 0.3750 0.3750 0.2917 1 3.38024E-15 kpt; spin; max resid(k); each band: 4.95E-18 1.23E-17 1.16E-17 7.54E-18 1.10E-17 6.84E-18 8.06E-18 3.45E-18 1.45E-17 4.81E-16 3.38E-15 1.46E-17 outwf : prtvol=0 or 1, do not print more k-points. reduced coordinates (array xred) for 4 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.01906500000000 2.01906500000000 0.00000000000000 3 2.01906500000000 0.00000000000000 2.01906500000000 4 0.00000000000000 2.01906500000000 2.01906500000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.630943720181 7.630943720181 7.630943720181 bohr = 4.038121496753 4.038121496753 4.038121496753 angstroms prteigrs : about to open file Al_out_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)= -0.34345 Eigenvalues (hartree) for nkpt= 56 k points: kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced coord) -0.05182 0.23877 0.23877 0.23877 0.31059 0.31059 0.31059 0.51710 0.51710 0.51710 0.56362 0.56362 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced coord) -0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168 0.47370 0.47370 0.52138 0.54111 0.54111 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04010 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced coord) -0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096 0.43184 0.43184 0.50563 0.50563 0.52994 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced coord) -0.02412 0.11223 0.26455 0.26455 0.33647 0.33647 0.39389 0.39389 0.47023 0.47023 0.48466 0.54277 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced coord) -0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272 0.36272 0.43791 0.43791 0.55139 0.56055 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359 0.01359 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced coord) 0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260 0.37260 0.41200 0.41200 0.58051 0.60577 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced coord) -0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592 0.43317 0.47800 0.47800 0.54518 0.54518 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced coord) -0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225 0.42497 0.43624 0.48663 0.50991 0.55072 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced coord) -0.01952 0.11671 0.22195 0.26881 0.33736 0.35763 0.38513 0.39961 0.47489 0.48734 0.50053 0.51703 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 1.18434 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced coord) -0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291 0.40255 0.44423 0.48486 0.51566 0.55566 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.05963 0.01117 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced coord) 0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145 0.40294 0.43528 0.45646 0.53704 0.56239 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced coord) -0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170 0.43170 0.44607 0.44607 0.51857 0.51857 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 1.95312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced coord) -0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561 0.44467 0.45665 0.48523 0.49592 0.53251 occupation numbers for kpt# 13 2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced coord) 0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180 0.44176 0.47182 0.47396 0.54101 0.54243 occupation numbers for kpt# 14 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced coord) 0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107 0.41611 0.48882 0.49528 0.51297 0.52073 occupation numbers for kpt# 15 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced coord) 0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874 0.41874 0.48860 0.48860 0.51693 0.51693 occupation numbers for kpt# 16 2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced coord) 0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472 0.43589 0.45895 0.50917 0.51241 0.53031 occupation numbers for kpt# 17 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced coord) 0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444 0.42999 0.45722 0.48274 0.53070 0.55022 occupation numbers for kpt# 18 2.00000 2.00000 2.00000 2.00000 2.00000 1.92939 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced coord) 0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185 0.40185 0.47682 0.47682 0.47854 0.55214 occupation numbers for kpt# 19 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced coord) 0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192 0.42321 0.44753 0.44878 0.49823 0.52339 occupation numbers for kpt# 20 2.00000 2.00000 2.00000 2.00000 1.99999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 21, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.0417 (reduced coord) 0.08535 0.11236 0.11236 0.13924 0.36771 0.39335 0.39335 0.41897 0.44349 0.46901 0.46901 0.49436 occupation numbers for kpt# 21 2.00000 2.00000 2.00000 2.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 22, nband= 12, wtk= 0.00463, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.03796 0.20441 0.20441 0.20441 0.36998 0.36998 0.36998 0.43766 0.43766 0.43766 0.57537 0.57537 occupation numbers for kpt# 22 2.00000 2.00000 2.00000 2.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 23, nband= 12, wtk= 0.01389, kpt= 0.2083 0.1250 0.1250 (reduced coord) -0.02873 0.16111 0.21318 0.21318 0.37645 0.37645 0.39848 0.39848 0.42739 0.44794 0.55481 0.55481 occupation numbers for kpt# 23 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 24, nband= 12, wtk= 0.01389, kpt= 0.2917 0.1250 0.1250 (reduced coord) -0.01492 0.12120 0.22630 0.22630 0.35559 0.35559 0.39402 0.39402 0.45708 0.49463 0.52131 0.52131 occupation numbers for kpt# 24 2.00000 2.00000 2.00000 2.00000 1.85140 1.85140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 25, nband= 12, wtk= 0.01389, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.00345 0.08530 0.24369 0.24369 0.32221 0.32221 0.40987 0.40987 0.47478 0.48947 0.48947 0.55099 occupation numbers for kpt# 25 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 26, nband= 12, wtk= 0.01389, kpt= 0.4583 0.1250 0.1250 (reduced coord) 0.02632 0.05363 0.26493 0.26493 0.29270 0.29270 0.42848 0.42848 0.46291 0.46291 0.49615 0.52156 occupation numbers for kpt# 26 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 27, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.1250 (reduced coord) -0.01952 0.16999 0.16999 0.22192 0.35206 0.39018 0.40253 0.40253 0.43993 0.43993 0.56301 0.56301 occupation numbers for kpt# 27 2.00000 2.00000 2.00000 2.00000 1.99609 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 28, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.1250 (reduced coord) -0.00573 0.13016 0.18328 0.23497 0.31469 0.36514 0.40220 0.41625 0.45155 0.50235 0.52997 0.54366 occupation numbers for kpt# 28 2.00000 2.00000 2.00000 2.00000 2.00000 0.00107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 29, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.1250 (reduced coord) 0.01261 0.09432 0.20093 0.25190 0.28085 0.33103 0.41907 0.43358 0.46615 0.49990 0.51012 0.54525 occupation numbers for kpt# 29 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 30, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.1250 (reduced coord) 0.03544 0.06271 0.22285 0.24853 0.27555 0.30096 0.43991 0.45499 0.46285 0.48052 0.49506 0.51751 occupation numbers for kpt# 30 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 31, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.1250 (reduced coord) 0.00803 0.14357 0.14357 0.24755 0.27675 0.37827 0.37827 0.41505 0.50617 0.51296 0.51296 0.54402 occupation numbers for kpt# 31 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 32, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.1250 (reduced coord) 0.02632 0.10783 0.16140 0.24010 0.26687 0.34406 0.39556 0.43217 0.47243 0.50535 0.53612 0.55522 occupation numbers for kpt# 32 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 33, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.1250 (reduced coord) 0.04910 0.07630 0.18357 0.20999 0.28801 0.31392 0.41704 0.44268 0.45337 0.47830 0.55463 0.57760 occupation numbers for kpt# 33 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 34, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.04455 0.12579 0.12579 0.20567 0.28368 0.36136 0.36136 0.43854 0.44938 0.52446 0.52446 0.59995 occupation numbers for kpt# 34 2.00000 2.00000 2.00000 2.00000 2.00000 0.05562 0.05562 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 35, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.1250 (reduced coord) 0.06725 0.09436 0.14814 0.17482 0.30529 0.33123 0.38291 0.40865 0.47065 0.49580 0.54573 0.57058 occupation numbers for kpt# 35 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 36, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.1250 (reduced coord) 0.08986 0.11686 0.11686 0.14371 0.32693 0.35283 0.35283 0.37866 0.49189 0.51701 0.51701 0.54201 occupation numbers for kpt# 36 2.00000 2.00000 2.00000 2.00000 2.00000 1.99122 1.99122 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 37, nband= 12, wtk= 0.00463, kpt= 0.2083 0.2083 0.2083 (reduced coord) -0.01032 0.17885 0.17885 0.17885 0.36174 0.36174 0.36174 0.44799 0.44799 0.44799 0.54036 0.59890 occupation numbers for kpt# 37 2.00000 2.00000 2.00000 2.00000 0.03766 0.03766 0.03766 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 38, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2083 0.2083 (reduced coord) 0.00345 0.13911 0.19210 0.19210 0.32356 0.32356 0.37492 0.46055 0.46055 0.50291 0.51104 0.58297 occupation numbers for kpt# 38 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 39, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2083 0.2083 (reduced coord) 0.02175 0.10333 0.20967 0.20967 0.28916 0.28916 0.39224 0.46918 0.47707 0.47707 0.55382 0.55382 occupation numbers for kpt# 39 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 40, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2083 0.2083 (reduced coord) 0.04455 0.07177 0.23109 0.23109 0.25927 0.25927 0.41375 0.43942 0.49605 0.49605 0.52769 0.52769 occupation numbers for kpt# 40 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 41, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.2083 (reduced coord) 0.01718 0.15249 0.15249 0.20527 0.28507 0.33664 0.33664 0.46525 0.47342 0.52339 0.52339 0.59526 occupation numbers for kpt# 41 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 42, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.2083 (reduced coord) 0.03544 0.11682 0.17027 0.22236 0.25082 0.30217 0.35399 0.43133 0.49029 0.53835 0.56762 0.58909 occupation numbers for kpt# 42 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97045 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 43, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.2083 (reduced coord) 0.05818 0.08534 0.19236 0.21829 0.24614 0.27182 0.37560 0.40140 0.51094 0.53408 0.56434 0.58650 occupation numbers for kpt# 43 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 44, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2083 (reduced coord) 0.05365 0.13474 0.13474 0.21399 0.24174 0.31956 0.31956 0.39724 0.50729 0.57953 0.57953 0.60891 occupation numbers for kpt# 44 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 45, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.2083 (reduced coord) 0.07631 0.10337 0.15705 0.18363 0.26310 0.28920 0.34124 0.36716 0.52816 0.55263 0.60127 0.62576 occupation numbers for kpt# 45 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00013 0.00000 0.00000 0.00000 0.00000 kpt# 46, nband= 12, wtk= 0.01389, kpt= 0.4583 0.4583 0.2083 (reduced coord) 0.09888 0.12583 0.12583 0.15263 0.28486 0.31095 0.31095 0.33697 0.54907 0.57361 0.57361 0.59806 occupation numbers for kpt# 46 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 kpt# 47, nband= 12, wtk= 0.00463, kpt= 0.2917 0.2917 0.2917 (reduced coord) 0.03089 0.16583 0.16583 0.16583 0.29810 0.29810 0.29810 0.42738 0.53625 0.53625 0.53625 0.63427 occupation numbers for kpt# 47 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 48, nband= 12, wtk= 0.01389, kpt= 0.3750 0.2917 0.2917 (reduced coord) 0.04910 0.13027 0.18352 0.18352 0.26343 0.26343 0.31551 0.39326 0.55269 0.55269 0.60256 0.62346 occupation numbers for kpt# 48 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 49, nband= 12, wtk= 0.01389, kpt= 0.4583 0.2917 0.2917 (reduced coord) 0.07179 0.09887 0.20516 0.20516 0.23326 0.23326 0.33722 0.36316 0.57180 0.57180 0.59985 0.59985 occupation numbers for kpt# 49 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00853 0.00000 0.00000 0.00000 0.00000 kpt# 50, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.2917 (reduced coord) 0.06726 0.14814 0.14814 0.20077 0.22892 0.28085 0.28085 0.35897 0.56949 0.61782 0.61782 0.64010 occupation numbers for kpt# 50 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.52168 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Total charge density [el/Bohr^3] , Maximum= 3.2125E-02 at reduced coord. 0.8542 0.8542 0.8750 ,Next maximum= 3.2125E-02 at reduced coord. 0.1458 0.8542 0.8750 , Minimum= 2.3419E-05 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 2.3419E-05 at reduced coord. 0.5000 0.5000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 3.48855536416097E+00 Hartree energy = 1.73604278315339E-02 XC energy = -3.21952466170040E+00 Ewald energy = -1.08148507393380E+01 PspCore energy = -7.58891142679906E-01 Loc. psp. energy= 1.39151930645684E+00 NL psp energy= 1.60000875863740E+00 >>>>> Internal E= -8.29582268663160E+00 -kT*entropy = -1.08033615745607E-04 >>>>>>>>> Etotal= -8.29593072024735E+00 Other information on the energy : Total energy(eV)= -2.25743755304617E+02 ; Band energy (Ha)= 2.3223143779E+00 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.20365551E-10 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.20365548E-10 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.20365545E-10 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 6.4834E-06 GPa] - sigma(1 1)= -6.48337726E-06 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.48337716E-06 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.48337709E-06 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. driver : getcell/=0, take acell and rprim from output of dataset with index 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.6309437 0.0000000 0.0000000 G(1)= 0.1310454 0.0000000 0.0000000 R(2)= 0.0000000 7.6309437 0.0000000 G(2)= 0.0000000 0.1310454 0.0000000 R(3)= 0.0000000 0.0000000 7.6309437 G(3)= 0.0000000 0.0000000 0.1310454 Unit cell volume ucvol= 4.4435979E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40 ecut(hartree)= 30.500 => boxcut(ratio)= 2.10847 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is 13al.3.hgh - pspatm: opening atomic psp file 13al.3.hgh Goedecker pseudopotential for Al 13.00000 3.00000 70301 znucl, zion, pspdat 10 11 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4500000 cc(1:1)= -7.5547613 for angular momentum l = 0 r(l) = 0.4874353 h11, h12, h13 = 6.9599383 -1.8888358 0.0000000 h22, h23 = 2.4384766 0.0000000 h33 = 0.0000000 for angular momentum l = 1 r(l) = 0.5621895 h11, h12, h13 = 1.8652986 0.0000000 0.0000000 h22, h23 = 0.0000000 0.0000000 h33 = 0.0000000 k11, k12, k13 = 0.0132375 -0.0126507 0.0000000 k22, k23 = 0.0149685 0.0000000 k33 = 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -7.02543141 --- l ekb(1:nproj) --> 0 0.719784 3.138644 1 0.000000 0.742672 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file Al_out_DS1_WFK -P-0000 - newkpt: read input wf with ikpt,npw= 1 3620, make ikpt,npw= 1 3620 -P-0000 - newkpt: read input wf with ikpt,npw= 2 3592, make ikpt,npw= 2 3592 -P-0000 - newkpt: read input wf with ikpt,npw= 3 3594, make ikpt,npw= 3 3594 -P-0000 - newkpt: read input wf with ikpt,npw= 4 3581, make ikpt,npw= 4 3581 setup2: Arith. and geom. avg. npw (full set) are 3574.125 3574.110 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -8.2959333042884 -8.296E+00 3.441E-06 7.167E-06 0.000E+00 0.000E+00 ETOT 2 -8.2959333043111 -2.269E-11 2.277E-06 3.983E-07 0.000E+00 0.000E+00 ETOT 3 -8.2959333043137 -2.613E-12 1.529E-06 4.686E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.613E-12 < toldfe= 1.000E-09 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.15845197E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.15845197E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.15845197E-07 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.4356E-09; max= 1.5288E-06 0.0417 0.0417 0.0417 1 1.43772E-14 kpt; spin; max resid(k); each band: 4.48E-16 1.76E-15 1.76E-15 1.76E-15 1.54E-15 1.54E-15 1.54E-15 4.98E-15 4.98E-15 4.98E-15 1.44E-14 1.44E-14 0.1250 0.0417 0.0417 1 4.61705E-15 kpt; spin; max resid(k); each band: 4.15E-15 1.77E-15 1.71E-15 1.71E-15 2.17E-15 2.17E-15 2.08E-15 2.73E-15 2.73E-15 4.62E-15 3.43E-15 3.43E-15 0.2083 0.0417 0.0417 1 4.91315E-15 kpt; spin; max resid(k); each band: 4.19E-15 1.57E-15 1.76E-15 1.76E-15 2.63E-15 2.63E-15 2.48E-15 2.52E-15 2.52E-15 4.10E-15 4.10E-15 4.91E-15 0.2917 0.0417 0.0417 1 5.63667E-15 kpt; spin; max resid(k); each band: 3.99E-16 1.33E-15 1.77E-15 1.77E-15 2.87E-15 2.87E-15 2.42E-15 2.42E-15 4.23E-15 4.23E-15 2.96E-15 5.64E-15 0.3750 0.0417 0.0417 1 6.77486E-15 kpt; spin; max resid(k); each band: 5.32E-16 1.11E-15 1.77E-15 1.77E-15 2.44E-15 2.44E-15 2.83E-15 2.83E-15 4.00E-15 4.00E-15 3.64E-15 6.77E-15 0.4583 0.0417 0.0417 1 9.74350E-15 kpt; spin; max resid(k); each band: 7.65E-16 9.90E-16 1.75E-15 1.75E-15 1.87E-15 1.87E-15 2.68E-15 2.68E-15 3.07E-15 3.07E-15 5.94E-15 9.74E-15 0.1250 0.1250 0.0417 1 3.97010E-15 kpt; spin; max resid(k); each band: 3.97E-15 1.92E-15 1.92E-15 1.70E-15 1.89E-15 2.61E-15 2.61E-15 2.84E-15 2.80E-15 2.80E-15 3.45E-15 3.45E-15 0.2083 0.1250 0.0417 1 3.05902E-11 kpt; spin; max resid(k); each band: 4.20E-15 1.61E-15 1.97E-15 1.77E-15 2.54E-15 2.88E-15 2.98E-15 2.53E-15 2.54E-15 2.96E-15 4.10E-15 3.06E-11 0.2917 0.1250 0.0417 1 4.23750E-15 kpt; spin; max resid(k); each band: 4.21E-16 1.39E-15 2.02E-15 1.77E-15 2.40E-15 3.05E-15 2.64E-15 2.72E-15 4.24E-15 3.07E-15 3.45E-15 4.15E-15 0.3750 0.1250 0.0417 1 7.35783E-15 kpt; spin; max resid(k); each band: 5.75E-16 1.18E-15 2.09E-15 1.74E-15 2.22E-15 3.20E-15 2.02E-15 2.83E-15 3.81E-15 4.15E-15 3.19E-15 7.36E-15 0.4583 0.1250 0.0417 1 4.07011E-15 kpt; spin; max resid(k); each band: 8.18E-16 1.03E-15 2.15E-15 2.11E-15 2.03E-15 2.01E-15 3.43E-15 2.85E-15 3.53E-15 4.07E-15 3.37E-15 3.58E-15 0.2083 0.2083 0.0417 1 4.17404E-15 kpt; spin; max resid(k); each band: 3.92E-16 1.87E-15 1.87E-15 1.73E-15 2.11E-15 2.39E-15 2.82E-15 2.82E-15 2.90E-15 2.90E-15 4.17E-15 4.17E-15 0.2917 0.2083 0.0417 1 4.11209E-15 kpt; spin; max resid(k); each band: 4.87E-16 1.67E-15 1.94E-15 1.70E-15 2.29E-15 1.98E-15 2.17E-15 3.00E-15 2.43E-15 4.10E-15 3.34E-15 4.11E-15 0.3750 0.2083 0.0417 1 2.39046E-12 kpt; spin; max resid(k); each band: 6.54E-16 1.49E-15 2.00E-15 2.17E-15 2.02E-15 3.28E-15 2.10E-15 3.08E-15 3.85E-15 2.57E-15 5.32E-13 2.39E-12 0.4583 0.2083 0.0417 1 4.31344E-15 kpt; spin; max resid(k); each band: 8.96E-16 1.11E-15 2.08E-15 2.20E-15 1.98E-15 2.03E-15 3.61E-15 3.78E-15 4.23E-15 2.79E-15 4.31E-15 3.06E-15 0.2917 0.2917 0.0417 1 4.21445E-15 kpt; spin; max resid(k); each band: 6.09E-16 1.77E-15 1.77E-15 2.20E-15 1.90E-15 2.28E-15 2.29E-15 2.29E-15 3.35E-15 3.35E-15 4.21E-15 4.21E-15 0.3750 0.2917 0.0417 1 5.13104E-15 kpt; spin; max resid(k); each band: 8.19E-16 1.61E-15 1.89E-15 2.20E-15 1.85E-15 2.51E-15 2.18E-15 2.24E-15 4.14E-15 5.13E-15 2.99E-15 4.57E-15 0.4583 0.2917 0.0417 1 1.02499E-08 kpt; spin; max resid(k); each band: 1.00E-15 1.44E-15 1.96E-15 2.08E-15 1.87E-15 2.06E-15 2.74E-15 4.03E-15 2.46E-15 2.67E-15 4.08E-15 1.02E-08 0.3750 0.3750 0.0417 1 3.89886E-15 kpt; spin; max resid(k); each band: 1.26E-15 1.73E-15 1.73E-15 2.06E-15 1.83E-15 2.68E-15 2.10E-15 2.10E-15 3.58E-15 3.58E-15 2.66E-15 3.90E-15 0.4583 0.3750 0.0417 1 3.76422E-15 kpt; spin; max resid(k); each band: 1.39E-15 1.55E-15 1.83E-15 1.94E-15 1.90E-15 2.00E-15 2.91E-15 2.26E-15 3.18E-15 2.43E-15 3.63E-15 3.76E-15 0.4583 0.4583 0.0417 1 3.53991E-15 kpt; spin; max resid(k); each band: 1.52E-15 1.67E-15 1.67E-15 1.82E-15 1.97E-15 2.07E-15 2.07E-15 2.21E-15 3.16E-15 3.34E-15 3.34E-15 3.54E-15 0.1250 0.1250 0.1250 1 1.50404E-14 kpt; spin; max resid(k); each band: 3.90E-15 1.85E-15 1.85E-15 1.85E-15 2.33E-15 2.33E-15 2.33E-15 2.84E-15 2.84E-15 2.84E-15 1.50E-14 1.50E-14 0.2083 0.1250 0.1250 1 3.68413E-15 kpt; spin; max resid(k); each band: 3.77E-16 1.68E-15 1.98E-15 1.98E-15 2.48E-15 2.48E-15 3.10E-15 3.10E-15 2.51E-15 2.96E-15 3.68E-15 3.68E-15 0.2917 0.1250 0.1250 1 4.17512E-15 kpt; spin; max resid(k); each band: 4.53E-16 1.45E-15 2.05E-15 2.05E-15 2.36E-15 2.36E-15 3.32E-15 3.32E-15 2.69E-15 3.44E-15 4.18E-15 4.18E-15 0.3750 0.1250 0.1250 1 9.30510E-15 kpt; spin; max resid(k); each band: 7.23E-16 1.33E-15 2.09E-15 2.09E-15 2.42E-15 2.42E-15 3.41E-15 3.41E-15 2.79E-15 4.21E-15 4.21E-15 9.31E-15 0.4583 0.1250 0.1250 1 3.97484E-15 kpt; spin; max resid(k); each band: 9.00E-16 1.10E-15 2.01E-15 2.01E-15 2.43E-15 2.43E-15 2.98E-15 2.98E-15 3.97E-15 3.97E-15 2.89E-15 3.03E-15 0.2083 0.2083 0.1250 1 3.85926E-15 kpt; spin; max resid(k); each band: 4.19E-16 1.85E-15 1.85E-15 1.89E-15 2.40E-15 2.51E-15 2.54E-15 2.54E-15 3.36E-15 3.36E-15 3.75E-15 3.86E-15 0.2917 0.2083 0.1250 1 4.20888E-15 kpt; spin; max resid(k); each band: 6.58E-16 1.51E-15 1.94E-15 1.89E-15 2.46E-15 2.56E-15 2.66E-15 2.61E-15 3.53E-15 3.95E-15 4.21E-15 3.34E-15 0.3750 0.2083 0.1250 1 4.30874E-15 kpt; spin; max resid(k); each band: 8.07E-16 1.39E-15 2.01E-15 1.98E-15 2.48E-15 2.48E-15 3.57E-15 2.55E-15 3.20E-15 4.22E-15 3.02E-15 4.31E-15 0.4583 0.2083 0.1250 1 4.36116E-15 kpt; spin; max resid(k); each band: 9.81E-16 1.17E-15 2.10E-15 2.03E-15 2.38E-15 2.41E-15 3.65E-15 2.61E-15 3.27E-15 2.77E-15 4.22E-15 4.36E-15 0.2917 0.2917 0.1250 1 6.36383E-15 kpt; spin; max resid(k); each band: 7.72E-16 1.89E-15 2.11E-15 1.81E-15 2.37E-15 2.62E-15 2.51E-15 2.79E-15 2.97E-15 6.36E-15 4.26E-15 4.27E-15 0.3750 0.2917 0.1250 1 1.02136E-14 kpt; spin; max resid(k); each band: 9.11E-16 1.62E-15 1.89E-15 2.12E-15 2.05E-15 2.55E-15 2.38E-15 2.95E-15 2.69E-15 3.54E-15 4.48E-15 1.02E-14 0.4583 0.2917 0.1250 1 1.12951E-06 kpt; spin; max resid(k); each band: 1.07E-15 1.42E-15 1.97E-15 2.13E-15 2.12E-15 2.41E-15 2.50E-15 2.54E-15 3.29E-15 3.94E-15 4.62E-15 1.13E-06 0.3750 0.3750 0.1250 1 6.06158E-07 kpt; spin; max resid(k); each band: 1.06E-15 1.77E-15 1.78E-15 2.08E-15 2.05E-15 2.60E-15 2.30E-15 2.52E-15 3.08E-15 4.26E-15 4.55E-15 6.06E-07 0.4583 0.3750 0.1250 1 3.96616E-15 kpt; spin; max resid(k); each band: 1.41E-15 1.57E-15 1.86E-15 1.97E-15 2.10E-15 2.16E-15 2.36E-15 2.47E-15 3.26E-15 3.55E-15 3.96E-15 3.97E-15 0.4583 0.4583 0.1250 1 3.75746E-15 kpt; spin; max resid(k); each band: 1.54E-15 1.70E-15 1.70E-15 1.84E-15 2.17E-15 2.26E-15 2.26E-15 2.35E-15 3.45E-15 3.61E-15 3.61E-15 3.76E-15 0.2083 0.2083 0.2083 1 1.69823E-14 kpt; spin; max resid(k); each band: 6.37E-16 1.76E-15 1.76E-15 1.76E-15 2.56E-15 2.56E-15 2.56E-15 2.95E-15 2.95E-15 2.95E-15 3.42E-15 1.70E-14 0.2917 0.2083 0.2083 1 3.98385E-15 kpt; spin; max resid(k); each band: 7.50E-16 1.57E-15 1.83E-15 1.91E-15 2.53E-15 2.50E-15 2.62E-15 3.21E-15 3.43E-15 2.99E-15 3.65E-15 3.98E-15 0.3750 0.2083 0.2083 1 4.42308E-15 kpt; spin; max resid(k); each band: 8.90E-16 1.45E-15 2.02E-15 2.02E-15 2.45E-15 2.45E-15 2.38E-15 2.70E-15 3.78E-15 3.78E-15 4.42E-15 4.42E-15 0.4583 0.2083 0.2083 1 4.39711E-15 kpt; spin; max resid(k); each band: 1.05E-15 1.22E-15 1.98E-15 1.98E-15 2.38E-15 2.38E-15 2.46E-15 2.59E-15 3.45E-15 3.45E-15 4.40E-15 4.40E-15 0.2917 0.2917 0.2083 1 4.18874E-15 kpt; spin; max resid(k); each band: 8.56E-16 1.76E-15 1.77E-15 1.80E-15 2.39E-15 2.58E-15 2.57E-15 2.68E-15 3.17E-15 4.19E-15 4.16E-15 4.16E-15 0.3750 0.2917 0.2083 1 7.02004E-15 kpt; spin; max resid(k); each band: 9.97E-16 1.46E-15 1.93E-15 1.80E-15 2.26E-15 2.52E-15 2.48E-15 2.50E-15 3.46E-15 3.81E-15 4.51E-15 7.02E-15 0.4583 0.2917 0.2083 1 4.71077E-15 kpt; spin; max resid(k); each band: 1.14E-15 1.32E-15 2.02E-15 1.98E-15 2.29E-15 2.40E-15 2.31E-15 2.41E-15 4.06E-15 3.76E-15 4.65E-15 4.71E-15 0.3750 0.3750 0.2083 1 6.15991E-15 kpt; spin; max resid(k); each band: 1.12E-15 1.89E-15 1.85E-15 2.01E-15 1.96E-15 2.25E-15 2.49E-15 2.37E-15 3.49E-15 6.16E-15 4.62E-15 5.25E-15 0.4583 0.3750 0.2083 1 1.52878E-06 kpt; spin; max resid(k); each band: 1.44E-15 1.60E-15 1.90E-15 2.01E-15 2.03E-15 2.11E-15 2.24E-15 2.33E-15 3.75E-15 4.88E-15 5.44E-15 1.53E-06 0.4583 0.4583 0.2083 1 4.26305E-15 kpt; spin; max resid(k); each band: 1.59E-15 1.74E-15 1.74E-15 1.87E-15 2.08E-15 2.19E-15 2.19E-15 2.24E-15 3.81E-15 4.21E-15 4.21E-15 4.26E-15 0.2917 0.2917 0.2917 1 1.99391E-14 kpt; spin; max resid(k); each band: 9.66E-16 1.72E-15 1.72E-15 1.72E-15 2.43E-15 2.43E-15 2.43E-15 2.48E-15 3.98E-15 3.98E-15 3.98E-15 1.99E-14 0.3750 0.2917 0.2917 1 7.00672E-15 kpt; spin; max resid(k); each band: 1.09E-15 1.54E-15 1.88E-15 1.84E-15 2.33E-15 2.35E-15 2.46E-15 2.34E-15 4.47E-15 4.60E-15 7.01E-15 4.50E-15 0.4583 0.2917 0.2917 1 4.85632E-15 kpt; spin; max resid(k); each band: 1.22E-15 1.41E-15 1.95E-15 1.95E-15 2.27E-15 2.27E-15 2.22E-15 2.26E-15 4.13E-15 4.13E-15 4.86E-15 4.86E-15 0.3750 0.3750 0.2917 1 8.00032E-15 kpt; spin; max resid(k); each band: 1.21E-15 1.77E-15 1.73E-15 1.76E-15 2.13E-15 2.37E-15 2.40E-15 2.25E-15 4.38E-15 7.12E-15 8.00E-15 4.74E-15 outwf : prtvol=0 or 1, do not print more k-points. reduced coordinates (array xred) for 4 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 2.01906074837643 2.01906074837643 0.00000000000000 3 2.01906074837643 0.00000000000000 2.01906074837643 4 0.00000000000000 2.01906074837643 2.01906074837643 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 3 0.00000000000000 0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.630943720181 7.630943720181 7.630943720181 bohr = 4.038121496753 4.038121496753 4.038121496753 angstroms prteigrs : about to open file Al_out_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.35798 Average Vxc (hartree)= -0.34345 Eigenvalues (hartree) for nkpt= 56 k points: kpt# 1, nband= 12, wtk= 0.00463, kpt= 0.0417 0.0417 0.0417 (reduced coord) -0.05183 0.23876 0.23876 0.23876 0.31059 0.31059 0.31059 0.51710 0.51710 0.51710 0.56362 0.56362 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 2, nband= 12, wtk= 0.01389, kpt= 0.1250 0.0417 0.0417 (reduced coord) -0.04720 0.19562 0.24307 0.24307 0.31498 0.31498 0.36168 0.47370 0.47370 0.52138 0.54111 0.54111 occupation numbers for kpt# 2 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.04009 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 3, nband= 12, wtk= 0.01389, kpt= 0.2083 0.0417 0.0417 (reduced coord) -0.03796 0.15221 0.25167 0.25167 0.32370 0.32370 0.42096 0.43184 0.43184 0.50563 0.50563 0.52994 occupation numbers for kpt# 3 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 4, nband= 12, wtk= 0.01389, kpt= 0.2917 0.0417 0.0417 (reduced coord) -0.02412 0.11222 0.26454 0.26454 0.33647 0.33647 0.39389 0.39389 0.47023 0.47023 0.48466 0.54277 occupation numbers for kpt# 4 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 5, nband= 12, wtk= 0.01389, kpt= 0.3750 0.0417 0.0417 (reduced coord) -0.00573 0.07626 0.28167 0.28167 0.35032 0.35032 0.36272 0.36272 0.43791 0.43791 0.55139 0.56055 occupation numbers for kpt# 5 2.00000 2.00000 2.00000 2.00000 1.99937 1.99937 0.01359 0.01359 0.00000 0.00000 0.00000 0.00000 kpt# 6, nband= 12, wtk= 0.01389, kpt= 0.4583 0.0417 0.0417 (reduced coord) 0.01718 0.04454 0.30291 0.30291 0.32870 0.32870 0.37260 0.37260 0.41200 0.41200 0.58051 0.60577 occupation numbers for kpt# 6 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 7, nband= 12, wtk= 0.01389, kpt= 0.1250 0.1250 0.0417 (reduced coord) -0.04258 0.20002 0.20002 0.24737 0.31931 0.36592 0.36592 0.43317 0.47799 0.47799 0.54518 0.54518 occupation numbers for kpt# 7 2.00000 2.00000 2.00000 2.00000 2.00000 0.00047 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 8, nband= 12, wtk= 0.02778, kpt= 0.2083 0.1250 0.0417 (reduced coord) -0.03334 0.15666 0.20880 0.25595 0.32771 0.37426 0.39225 0.42497 0.43623 0.48663 0.50991 0.55072 occupation numbers for kpt# 8 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 9, nband= 12, wtk= 0.02778, kpt= 0.2917 0.1250 0.0417 (reduced coord) -0.01952 0.11671 0.22195 0.26880 0.33736 0.35763 0.38513 0.39961 0.47489 0.48733 0.50053 0.51703 occupation numbers for kpt# 9 2.00000 2.00000 2.00000 2.00000 2.00000 1.18438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 12, wtk= 0.02778, kpt= 0.3750 0.1250 0.0417 (reduced coord) -0.00114 0.08078 0.23941 0.28576 0.31690 0.36129 0.36291 0.40255 0.44423 0.48486 0.51566 0.55566 occupation numbers for kpt# 10 2.00000 2.00000 2.00000 2.00000 2.00000 0.05962 0.01117 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 11, nband= 12, wtk= 0.02778, kpt= 0.4583 0.1250 0.0417 (reduced coord) 0.02175 0.04909 0.26109 0.28659 0.30809 0.33335 0.38145 0.40294 0.43528 0.45646 0.53704 0.56239 occupation numbers for kpt# 11 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 12, nband= 12, wtk= 0.01389, kpt= 0.2083 0.2083 0.0417 (reduced coord) -0.02412 0.16555 0.16555 0.26451 0.33298 0.35444 0.43170 0.43170 0.44607 0.44607 0.51857 0.51857 occupation numbers for kpt# 12 2.00000 2.00000 2.00000 2.00000 2.00000 1.95313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 13, nband= 12, wtk= 0.02778, kpt= 0.2917 0.2083 0.0417 (reduced coord) -0.01032 0.12568 0.17886 0.27718 0.30922 0.35324 0.40561 0.44467 0.45665 0.48523 0.49592 0.53251 occupation numbers for kpt# 13 2.00000 2.00000 2.00000 2.00000 2.00000 1.98650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 14, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2083 0.0417 (reduced coord) 0.00803 0.08981 0.19654 0.27459 0.29535 0.36975 0.37180 0.44176 0.47182 0.47396 0.54100 0.54243 occupation numbers for kpt# 14 2.00000 2.00000 2.00000 2.00000 2.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 15, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2083 0.0417 (reduced coord) 0.03088 0.05817 0.21853 0.24472 0.31636 0.34197 0.39107 0.41611 0.48882 0.49528 0.51297 0.52072 occupation numbers for kpt# 15 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 16, nband= 12, wtk= 0.01389, kpt= 0.2917 0.2917 0.0417 (reduced coord) 0.00345 0.13911 0.13911 0.27047 0.29109 0.36556 0.41874 0.41874 0.48860 0.48860 0.51693 0.51693 occupation numbers for kpt# 16 2.00000 2.00000 2.00000 2.00000 2.00000 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 17, nband= 12, wtk= 0.02778, kpt= 0.3750 0.2917 0.0417 (reduced coord) 0.02175 0.10333 0.15695 0.23628 0.30782 0.38285 0.38472 0.43589 0.45895 0.50917 0.51241 0.53031 occupation numbers for kpt# 17 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 18, nband= 12, wtk= 0.02778, kpt= 0.4583 0.2917 0.0417 (reduced coord) 0.04455 0.07177 0.17916 0.20565 0.32919 0.35484 0.40444 0.42999 0.45722 0.48274 0.53070 0.55022 occupation numbers for kpt# 18 2.00000 2.00000 2.00000 2.00000 2.00000 1.92938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 19, nband= 12, wtk= 0.01389, kpt= 0.3750 0.3750 0.0417 (reduced coord) 0.04000 0.12130 0.12130 0.20132 0.32491 0.40030 0.40185 0.40185 0.47682 0.47682 0.47854 0.55214 occupation numbers for kpt# 19 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 kpt# 20, nband= 12, wtk= 0.02778, kpt= 0.4583 0.3750 0.0417 (reduced coord) 0.06272 0.08985 0.14368 0.17039 0.34631 0.37197 0.42192 0. -- Emmanuel ARRAS L_Sim (Laboratoire de Simulation Atomistique) SP2M / INAC CEA Grenoble tel : 00 33 4 38786862 |
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