mirror of https://github.com/abinit/abinit.git
2597 lines
168 KiB
Plaintext
2597 lines
168 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/wannier90_t04/t04.abi
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- output file -> t04.abo
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- root for input files -> t04i
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- root for output files -> t04o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
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Symmetries : space group Im m m (# 71); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 12 mffmem = 1 mkmem = 64
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mpw = 236 nfft = 4096 nkpt = 64
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 18 nfftf = 5832
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================================================================================
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P This job should need less than 14.460 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 5.533 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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accuracy 2
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acell 2.6910795749E+00 2.6910795749E+00 2.6910795749E+00 Bohr
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amu 5.58470000E+01
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boxcutmin 1.80000000E+00
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bxctmindg 1.80000000E+00
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chksymbreak 0
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diemac 4.00000000E+00
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ecut 1.50000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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istwfk 1 0 1 0 0 0 0 0 1 0
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1 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 1 0 0 0 0 0
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1 0 1 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0
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ixc 11
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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-2.50000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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5.00000000E-01 2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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2.50000000E-01 5.00000000E-01 -2.50000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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-2.50000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 -2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt 3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 1.86449677E+01
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P mkmem 64
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natom 1
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nband 12
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ngfft 16 16 16
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ngfftdg 18 18 18
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nkpt 64
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nspden 2
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nsppol 2
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nstep 40
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nsym 8
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
optforces 1
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawovlp 7.0000000000E+00
|
|
prtden 0
|
|
prteig 0
|
|
prtvol 3
|
|
prtwant 2
|
|
rprim -1.0100000000E+00 1.0000000000E+00 9.9000000000E-01
|
|
1.0100000000E+00 -1.0000000000E+00 9.9000000000E-01
|
|
1.0100000000E+00 1.0000000000E+00 -9.9000000000E-01
|
|
spgroup 71
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
tolmxf 5.00000000E-04
|
|
tolvrs 1.00000000E-05
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
w90iniprj 2
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 64, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 236, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7179904 2.6910796 2.6641688 G(1)= 0.0000000 0.1857990 0.1876758
|
|
R(2)= 2.7179904 -2.6910796 2.6641688 G(2)= 0.1839594 0.0000000 0.1876758
|
|
R(3)= 2.7179904 2.6910796 -2.6641688 G(3)= 0.1839594 0.1857990 0.0000000
|
|
Unit cell volume ucvol= 7.7946421E+01 bohr^3
|
|
Angles (23,13,12)= 1.08661635E+02 1.09473921E+02 1.10282157E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 15.000 => boxcut(ratio)= 1.97425
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 1.91844
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
|
|
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.11531574
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 1.80687083
|
|
mmax= 1500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1332 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.97277064E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 12 bands with npw= 217 for ikpt= 1 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 2 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 3 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 4 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 5 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 6 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 7 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 8 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 9 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 10 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 11 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 12 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 13 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 14 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 15 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 16 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 17 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 18 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 19 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 20 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 21 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 22 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 23 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 24 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 25 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 26 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 27 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 28 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 29 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 30 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 31 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 32 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 33 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 34 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 35 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 36 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 37 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 38 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 39 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 40 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 41 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 42 by node 0
|
|
P newkpt: treating 12 bands with npw= 236 for ikpt= 43 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 44 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 45 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 46 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 47 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 48 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 49 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 50 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 51 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 52 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 53 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 54 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 55 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 56 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 57 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 58 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 59 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 60 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 61 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 62 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 63 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 64 by node 0
|
|
P newkpt: treating 12 bands with npw= 217 for ikpt= 1 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 2 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 3 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 4 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 5 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 6 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 7 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 8 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 9 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 10 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 11 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 12 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 13 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 14 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 15 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 16 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 17 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 18 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 19 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 20 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 21 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 22 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 23 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 24 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 25 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 26 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 27 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 28 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 29 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 30 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 31 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 32 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 33 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 34 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 35 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 36 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 37 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 38 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 39 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 40 by node 0
|
|
P newkpt: treating 12 bands with npw= 214 for ikpt= 41 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 42 by node 0
|
|
P newkpt: treating 12 bands with npw= 236 for ikpt= 43 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 44 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 45 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 46 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 47 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 48 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 49 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 50 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 51 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 52 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 53 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 54 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 55 by node 0
|
|
P newkpt: treating 12 bands with npw= 211 for ikpt= 56 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 57 by node 0
|
|
P newkpt: treating 12 bands with npw= 218 for ikpt= 58 by node 0
|
|
P newkpt: treating 12 bands with npw= 220 for ikpt= 59 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 60 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 61 by node 0
|
|
P newkpt: treating 12 bands with npw= 213 for ikpt= 62 by node 0
|
|
P newkpt: treating 12 bands with npw= 219 for ikpt= 63 by node 0
|
|
P newkpt: treating 12 bands with npw= 216 for ikpt= 64 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 216.484 216.448
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 40, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-05, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor magn
|
|
ETOT 1 -123.92678212385 -1.24E+02 1.86E+01 8.52E+01 0.0E+00 0.00E+00 1.210
|
|
ETOT 2 -125.40729709829 -1.48E+00 3.37E-01 1.35E+02 0.0E+00 0.00E+00 2.000
|
|
ETOT 3 -124.44069710225 9.67E-01 4.86E-01 2.39E-01 0.0E+00 0.00E+00 1.812
|
|
ETOT 4 -124.44145203433 -7.55E-04 2.84E-01 2.45E+00 0.0E+00 0.00E+00 2.000
|
|
ETOT 5 -124.43028535009 1.12E-02 2.87E-01 2.23E-02 0.0E+00 0.00E+00 1.974
|
|
ETOT 6 -124.43069334995 -4.08E-04 9.05E-02 3.13E-02 0.0E+00 0.00E+00 1.978
|
|
ETOT 7 -124.43073782522 -4.45E-05 7.82E-04 3.08E-02 0.0E+00 0.00E+00 1.982
|
|
ETOT 8 -124.43086947624 -1.32E-04 5.18E-04 3.92E-02 0.0E+00 0.00E+00 2.000
|
|
ETOT 9 -124.43075393072 1.16E-04 3.35E-04 1.68E-03 0.0E+00 0.00E+00 2.000
|
|
ETOT 10 -124.43075555719 -1.63E-06 4.12E-04 9.79E-04 0.0E+00 0.00E+00 2.000
|
|
ETOT 11 -124.43076106208 -5.50E-06 3.22E-04 3.18E-04 0.0E+00 0.00E+00 2.000
|
|
ETOT 12 -124.43076080641 2.56E-07 3.27E-04 2.91E-05 0.0E+00 0.00E+00 2.000
|
|
ETOT 13 -124.43076094493 -1.39E-07 2.12E-04 5.80E-05 0.0E+00 0.00E+00 2.000
|
|
ETOT 14 -124.43076103144 -8.65E-08 2.09E-04 9.93E-06 0.0E+00 0.00E+00 2.000
|
|
|
|
At SCF step 14 nres2 = 9.93E-06 < tolvrs= 1.00E-05 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.54728573E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.41358452E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.05842019E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7179904, 2.6910796, 2.6641688, ]
|
|
- [ 2.7179904, -2.6910796, 2.6641688, ]
|
|
- [ 2.7179904, 2.6910796, -2.6641688, ]
|
|
lattice_lengths: [ 4.66124, 4.66124, 4.66124, ]
|
|
lattice_angles: [108.662, 109.474, 110.282, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.7946421E+01
|
|
convergence: {deltae: -8.651E-08, res2: 9.932E-06, residm: 2.087E-04, diffor: 0.000E+00, }
|
|
etotal : -1.24430761E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.41166078E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.54728573E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.41358452E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.05842019E-04, ]
|
|
pressure_GPa: -8.8452E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
|
|
---------------------------------------------------------------
|
|
|
|
Calculation of overlap and call to wannier90 library
|
|
to obtain maximally localized wannier functions
|
|
|
|
- t04o_w90_up.win and t04o_w90_down.win
|
|
are mandatory secondary input
|
|
- t04o_w90_up.wout and t04o_w90_down.wout
|
|
are the output for the library
|
|
- t04o_w90random_up.amn and t04o_w90random_down.amn
|
|
contain random projections
|
|
- t04o_w90_up.amn and t04o_w90_down.amn
|
|
contain projections
|
|
- t04o_w90_up.mmn and t04o_w90_down.mmn
|
|
contain the overlap
|
|
- t04o_w90_up.eig and t04o_w90_down.eig
|
|
contain the eigenvalues
|
|
|
|
---------------------------------------------------------------
|
|
|
|
mlwfovlp: Calculating matrices for both spin polarization
|
|
|
|
|
|
mlwfovlp : mlwfovlp_setup done -
|
|
- see t04o_w90_up.wout for details.
|
|
|
|
mlwfovlp : mlwfovlp_setup done -
|
|
- see t04o_w90_down.wout for details.
|
|
|
|
Writing top of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=1:3, ikb=1, ik=1
|
|
spin up:
|
|
; ( 0.979346 -0.000000 , 0.190492 0.000000 , 0.000000 -0.000000 , )
|
|
; ( 0.133682 0.000000 , -0.684292 -0.000000 , 0.000000 -0.000000 , )
|
|
; ( 0.000000 0.000000 , -0.000002 -0.000000 , 0.984813 0.000000 , )
|
|
spin down:
|
|
; ( 0.979272 0.000000 , 0.190893 -0.000000 , 0.000000 0.000000 , )
|
|
; ( 0.000000 0.000000 , -0.000000 -0.000000 , 0.984581 0.000000 , )
|
|
; ( 0.135255 -0.000000 , -0.676843 0.000000 , -0.000000 -0.000000 , )
|
|
|
|
Writing bottom of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
|
|
spin up:
|
|
; ( -0.451087 0.000005 , -0.676542 0.000002 , -0.129867 0.000022 , )
|
|
; ( -0.453790 -0.000001 , 0.634349 -0.000000 , -0.271789 -0.000002 , )
|
|
; ( 0.600347 -0.000005 , -0.061489 -0.000002 , -0.577454 -0.000022 , )
|
|
spin down:
|
|
; ( -0.421116 -0.000003 , -0.667584 -0.000003 , -0.142394 -0.000021 , )
|
|
; ( -0.422922 -0.000001 , 0.610458 -0.000001 , -0.308382 -0.000006 , )
|
|
; ( 0.592311 0.000007 , -0.072687 0.000006 , -0.553905 0.000051 , )
|
|
|
|
Writing top of the initial projections matrix: A_mn(ik)
|
|
m=1:3, n=1:3, ik=1
|
|
spin up:
|
|
; ( 0.398599 -0.000000 , 0.000000 0.000000 , 0.000000 0.000000 , )
|
|
; ( -0.000000 -0.000000 , 0.000000 -0.000000 , 0.000000 0.376382 , )
|
|
; ( 0.000000 -0.000000 , -0.000000 -0.376469 , 0.000000 -0.000000 , )
|
|
spin down:
|
|
; ( 0.400216 -0.000000 , -0.000000 -0.000000 , 0.000000 0.000000 , )
|
|
; ( 0.000000 -0.000000 , 0.000000 -0.377840 , 0.000000 -0.000000 , )
|
|
; ( 0.000000 -0.000000 , 0.000000 0.000000 , 0.000000 -0.000005 , )
|
|
|
|
Writing bottom of the initial projections matrix: A_mn(ik)
|
|
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
|
|
spin up:
|
|
; ( 0.000000 0.000000 , 0.000000 0.000000 , -0.018954 0.000000 , )
|
|
; ( 0.000000 0.000000 , 0.000000 -0.000000 , 0.000000 0.000000 , )
|
|
; ( -0.021294 0.000000 , -0.000000 -0.000000 , -0.000000 -0.000000 , )
|
|
spin down:
|
|
; ( -0.000000 -0.000000 , -0.000000 -0.000000 , 0.011931 -0.000000 , )
|
|
; ( -0.000000 0.000000 , -0.000000 -0.000000 , 0.000000 0.000000 , )
|
|
; ( 0.008447 0.000000 , -0.000000 0.000000 , -0.000000 -0.000000 , )
|
|
|
|
mlwfovlp : mlwfovlp_run completed -
|
|
- see t04o_w90_up.wout for details.
|
|
|
|
|
|
mlwfovlp : mlwfovlp_run completed -
|
|
- see t04o_w90_down.wout for details.
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.11532 8.216479 6.204157 14.420636 2.012322
|
|
---------------------------------------------------------------------
|
|
Sum: 8.216479 6.204157 14.420636 2.012322
|
|
Total magnetization (from the atomic spheres): 2.012322
|
|
Total magnetization (exact up - dn): 1.999961
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 8.583607866596630
|
|
Compensation charge over fine fft grid = 8.583828930071538
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.42378 0.25035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 ...
|
|
0.25035 0.06827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -1.80876 0.00000 0.00000 0.18545 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.80871 0.00000 0.00000 0.18545 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.80895 0.00000 0.00000 0.18561 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.18545 0.00000 0.00000 2.91546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.18545 0.00000 0.00000 2.91552 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.18561 0.00000 0.00000 2.91534 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21968 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21973 0.00000 0.00000 ...
|
|
0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22659 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.21978 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.34528 0.23841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 ...
|
|
0.23841 0.07013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 ...
|
|
0.00000 0.00000 -1.73646 0.00000 0.00000 0.13150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73680 0.00000 0.00000 0.13179 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73652 0.00000 0.00000 0.13158 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.13150 0.00000 0.00000 2.96752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.13179 0.00000 0.00000 2.96748 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.13158 0.00000 0.00000 2.96744 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17093 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17060 0.00000 0.00000 ...
|
|
-0.00022 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16411 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17077 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.99747 -0.02825 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
|
|
-0.02825 0.70702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01702 0.00000 ...
|
|
0.00000 0.00000 0.99906 0.00000 0.00000 -0.01196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99875 0.00000 0.00000 -0.01146 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99906 0.00000 0.00000 -0.01199 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01196 0.00000 0.00000 0.00462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01146 0.00000 0.00000 0.00392 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01199 0.00000 0.00000 0.00465 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82734 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.83858 0.00000 0.00000 ...
|
|
-0.00011 -0.01702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.96093 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.83536 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
0.99911 -0.01451 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 ...
|
|
-0.01451 0.67100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00410 0.00000 ...
|
|
0.00000 0.00000 0.99905 0.00000 0.00000 -0.00929 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.99909 0.00000 0.00000 -0.00926 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99902 0.00000 0.00000 -0.00929 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00929 0.00000 0.00000 0.00449 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00926 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00929 0.00000 0.00000 0.00445 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.55759 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.56039 0.00000 0.00000 ...
|
|
0.00013 0.00410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.29305 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.56010 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.604E-08; max= 20.870E-05
|
|
0.0000 0.0000 0.0000 1 4.36040E-05 kpt; spin; max resid(k); each band:
|
|
1.86E-09 1.67E-11 1.66E-11 1.62E-11 2.92E-09 2.32E-12 8.99E-13 2.41E-12
|
|
9.31E-11 5.55E-10 2.02E-05 4.36E-05
|
|
0.2500 0.0000 0.0000 1 7.45751E-09 kpt; spin; max resid(k); each band:
|
|
1.81E-09 1.65E-09 3.55E-10 7.33E-10 4.11E-09 2.29E-11 1.01E-09 3.41E-10
|
|
1.22E-10 2.18E-10 3.87E-09 7.46E-09
|
|
0.5000 0.0000 0.0000 1 9.19919E-09 kpt; spin; max resid(k); each band:
|
|
2.15E-09 1.44E-09 1.89E-11 6.88E-10 1.88E-09 1.98E-11 2.40E-10 1.75E-10
|
|
5.33E-09 2.10E-11 3.18E-09 9.20E-09
|
|
-0.2500 0.0000 0.0000 1 7.34997E-09 kpt; spin; max resid(k); each band:
|
|
1.81E-09 1.65E-09 3.55E-10 7.33E-10 4.11E-09 2.29E-11 1.01E-09 3.41E-10
|
|
1.22E-10 2.18E-10 3.84E-09 7.35E-09
|
|
0.0000 0.2500 0.0000 1 6.33042E-09 kpt; spin; max resid(k); each band:
|
|
2.77E-09 1.74E-09 9.10E-11 1.82E-09 4.16E-09 6.41E-11 2.03E-09 1.47E-09
|
|
1.54E-10 3.12E-10 6.33E-09 3.15E-09
|
|
0.2500 0.2500 0.0000 1 9.40583E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.84E-09 9.41E-09
|
|
0.5000 0.2500 0.0000 1 5.87916E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.28E-09 5.88E-09
|
|
-0.2500 0.2500 0.0000 1 4.93713E-09 kpt; spin; max resid(k); each band:
|
|
2.36E-09 1.87E-09 3.80E-10 1.52E-09 3.90E-09 1.46E-10 1.34E-09 4.38E-10
|
|
2.38E-10 1.12E-09 4.94E-09 3.96E-09
|
|
0.0000 0.5000 0.0000 1 5.55932E-09 kpt; spin; max resid(k); each band:
|
|
4.61E-09 1.50E-09 2.51E-11 1.65E-09 6.24E-10 7.53E-11 1.02E-09 1.74E-10
|
|
3.23E-09 1.03E-10 4.94E-09 5.56E-09
|
|
0.2500 0.5000 0.0000 1 9.20638E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.78E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.21E-09
|
|
0.5000 0.5000 0.0000 1 4.53775E-09 kpt; spin; max resid(k); each band:
|
|
3.07E-09 2.48E-09 2.54E-11 1.46E-09 1.62E-09 1.49E-10 5.66E-10 7.06E-10
|
|
4.45E-09 1.80E-10 4.49E-09 4.54E-09
|
|
-0.2500 0.5000 0.0000 1 9.20570E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.79E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.21E-09
|
|
0.0000 -0.2500 0.0000 1 6.33564E-09 kpt; spin; max resid(k); each band:
|
|
2.77E-09 1.74E-09 9.10E-11 1.82E-09 4.16E-09 6.41E-11 2.03E-09 1.47E-09
|
|
1.54E-10 3.12E-10 6.34E-09 4.98E-09
|
|
0.2500 -0.2500 0.0000 1 4.93791E-09 kpt; spin; max resid(k); each band:
|
|
2.36E-09 1.87E-09 3.80E-10 1.52E-09 3.90E-09 1.46E-10 1.34E-09 4.38E-10
|
|
2.38E-10 1.12E-09 4.94E-09 3.84E-09
|
|
0.5000 -0.2500 0.0000 1 5.87854E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.23E-09 5.88E-09
|
|
-0.2500 -0.2500 0.0000 1 9.40584E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.83E-09 9.41E-09
|
|
0.0000 0.0000 0.2500 1 4.93738E-09 kpt; spin; max resid(k); each band:
|
|
2.36E-09 1.87E-09 3.80E-10 1.52E-09 3.90E-09 1.46E-10 1.34E-09 4.38E-10
|
|
2.38E-10 1.12E-09 4.94E-09 3.94E-09
|
|
0.2500 0.0000 0.2500 1 5.87867E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.23E-09 5.88E-09
|
|
0.5000 0.0000 0.2500 1 9.40603E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.80E-09 9.41E-09
|
|
-0.2500 0.0000 0.2500 1 6.36783E-09 kpt; spin; max resid(k); each band:
|
|
2.77E-09 1.74E-09 9.10E-11 1.82E-09 4.16E-09 6.41E-11 2.03E-09 1.47E-09
|
|
1.54E-10 3.12E-10 6.37E-09 3.14E-09
|
|
0.0000 0.2500 0.2500 1 9.18438E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.77E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.18E-09
|
|
0.2500 0.2500 0.2500 1 5.06424E-09 kpt; spin; max resid(k); each band:
|
|
7.64E-10 1.55E-09 1.35E-09 2.41E-09 3.51E-09 6.92E-10 4.12E-09 7.49E-10
|
|
1.29E-10 5.06E-09 2.43E-09 4.85E-09
|
|
0.5000 0.2500 0.2500 1 9.18229E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.79E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.18E-09
|
|
-0.2500 0.2500 0.2500 1 1.18159E-07 kpt; spin; max resid(k); each band:
|
|
2.08E-09 3.61E-10 2.34E-09 3.38E-09 2.48E-09 1.80E-10 3.20E-10 2.46E-10
|
|
2.14E-12 3.35E-09 8.91E-09 1.18E-07
|
|
0.0000 0.5000 0.2500 1 9.40579E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.81E-09 9.41E-09
|
|
0.2500 0.5000 0.2500 1 5.87817E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.32E-09 5.88E-09
|
|
0.5000 0.5000 0.2500 1 5.59611E-09 kpt; spin; max resid(k); each band:
|
|
2.62E-09 2.40E-09 3.58E-09 1.52E-09 9.48E-10 9.32E-10 3.71E-10 5.18E-10
|
|
2.37E-10 5.20E-09 4.33E-09 5.60E-09
|
|
-0.2500 0.5000 0.2500 1 7.41212E-09 kpt; spin; max resid(k); each band:
|
|
3.08E-09 2.50E-09 2.49E-09 9.46E-10 3.79E-10 3.25E-09 3.75E-10 5.96E-10
|
|
6.86E-11 6.41E-09 4.09E-09 7.41E-09
|
|
0.0000 -0.2500 0.2500 1 7.08319E-09 kpt; spin; max resid(k); each band:
|
|
1.81E-09 1.65E-09 3.55E-10 7.33E-10 4.11E-09 2.29E-11 1.01E-09 3.41E-10
|
|
1.22E-10 2.18E-10 3.86E-09 7.08E-09
|
|
0.2500 -0.2500 0.2500 1 9.90791E-05 kpt; spin; max resid(k); each band:
|
|
1.53E-09 4.35E-10 2.84E-09 3.36E-09 3.09E-09 4.49E-10 2.72E-10 3.37E-10
|
|
8.07E-13 9.15E-10 1.38E-08 9.91E-05
|
|
0.5000 -0.2500 0.2500 1 5.03645E-09 kpt; spin; max resid(k); each band:
|
|
1.79E-09 2.27E-09 2.89E-09 6.42E-10 1.46E-09 7.96E-10 2.40E-10 2.34E-10
|
|
7.60E-11 4.51E-09 4.97E-09 5.04E-09
|
|
-0.2500 -0.2500 0.2500 1 3.92312E-06 kpt; spin; max resid(k); each band:
|
|
1.78E-09 4.68E-10 2.93E-09 2.51E-09 2.98E-09 6.13E-10 2.52E-10 3.01E-10
|
|
1.74E-12 1.56E-09 4.94E-09 3.92E-06
|
|
0.0000 0.0000 0.5000 1 1.08172E-08 kpt; spin; max resid(k); each band:
|
|
3.07E-09 2.48E-09 2.53E-11 1.46E-09 1.62E-09 1.49E-10 5.66E-10 7.06E-10
|
|
4.45E-09 1.80E-10 4.49E-09 1.08E-08
|
|
0.2500 0.0000 0.5000 1 9.18379E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.79E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.18E-09
|
|
0.5000 0.0000 0.5000 1 5.38871E-09 kpt; spin; max resid(k); each band:
|
|
4.61E-09 1.50E-09 2.51E-11 1.65E-09 6.24E-10 7.53E-11 1.02E-09 1.74E-10
|
|
3.23E-09 1.03E-10 4.94E-09 5.39E-09
|
|
-0.2500 0.0000 0.5000 1 9.18486E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.78E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.18E-09
|
|
0.0000 0.2500 0.5000 1 5.87827E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.36E-09 5.88E-09
|
|
0.2500 0.2500 0.5000 1 9.40583E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.83E-09 9.41E-09
|
|
0.5000 0.2500 0.5000 1 6.41093E-09 kpt; spin; max resid(k); each band:
|
|
3.08E-09 2.50E-09 2.49E-09 9.46E-10 3.79E-10 3.25E-09 3.75E-10 5.96E-10
|
|
6.86E-11 6.41E-09 4.09E-09 5.99E-09
|
|
-0.2500 0.2500 0.5000 1 5.20278E-09 kpt; spin; max resid(k); each band:
|
|
2.62E-09 2.40E-09 3.58E-09 1.52E-09 9.48E-10 9.32E-10 3.71E-10 5.18E-10
|
|
2.37E-10 5.20E-09 4.33E-09 4.69E-09
|
|
0.0000 0.5000 0.5000 1 9.13221E-09 kpt; spin; max resid(k); each band:
|
|
2.15E-09 1.45E-09 1.88E-11 6.88E-10 1.88E-09 1.98E-11 2.40E-10 1.75E-10
|
|
5.33E-09 2.10E-11 3.18E-09 9.13E-09
|
|
0.2500 0.5000 0.5000 1 4.96741E-09 kpt; spin; max resid(k); each band:
|
|
1.79E-09 2.27E-09 2.89E-09 6.42E-10 1.46E-09 7.96E-10 2.40E-10 2.34E-10
|
|
7.60E-11 4.51E-09 4.97E-09 4.89E-09
|
|
0.5000 0.5000 0.5000 1 5.54650E-09 kpt; spin; max resid(k); each band:
|
|
3.84E-10 3.31E-09 1.93E-09 2.79E-09 4.23E-10 1.66E-10 1.54E-12 5.98E-11
|
|
1.06E-12 5.55E-09 3.96E-09 5.28E-09
|
|
-0.2500 0.5000 0.5000 1 4.96740E-09 kpt; spin; max resid(k); each band:
|
|
1.79E-09 2.27E-09 2.89E-09 6.42E-10 1.46E-09 7.96E-10 2.40E-10 2.34E-10
|
|
7.60E-11 4.51E-09 4.97E-09 4.90E-09
|
|
0.0000 -0.2500 0.5000 1 5.87896E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.25E-09 5.88E-09
|
|
0.2500 -0.2500 0.5000 1 5.20269E-09 kpt; spin; max resid(k); each band:
|
|
2.62E-09 2.40E-09 3.58E-09 1.52E-09 9.48E-10 9.32E-10 3.71E-10 5.18E-10
|
|
2.37E-10 5.20E-09 4.33E-09 4.85E-09
|
|
0.5000 -0.2500 0.5000 1 6.40761E-09 kpt; spin; max resid(k); each band:
|
|
3.08E-09 2.50E-09 2.49E-09 9.46E-10 3.79E-10 3.25E-09 3.75E-10 5.96E-10
|
|
6.86E-11 6.41E-09 4.09E-09 5.95E-09
|
|
-0.2500 -0.2500 0.5000 1 9.40577E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.79E-09 9.41E-09
|
|
0.0000 0.0000 -0.2500 1 4.93692E-09 kpt; spin; max resid(k); each band:
|
|
2.36E-09 1.87E-09 3.80E-10 1.52E-09 3.90E-09 1.46E-10 1.34E-09 4.38E-10
|
|
2.38E-10 1.12E-09 4.94E-09 3.85E-09
|
|
0.2500 0.0000 -0.2500 1 6.32446E-09 kpt; spin; max resid(k); each band:
|
|
2.77E-09 1.74E-09 9.10E-11 1.82E-09 4.16E-09 6.41E-11 2.03E-09 1.47E-09
|
|
1.54E-10 3.12E-10 6.32E-09 3.14E-09
|
|
0.5000 0.0000 -0.2500 1 9.40580E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.80E-09 9.41E-09
|
|
-0.2500 0.0000 -0.2500 1 5.87847E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.39E-09 5.88E-09
|
|
0.0000 0.2500 -0.2500 1 7.16481E-09 kpt; spin; max resid(k); each band:
|
|
1.81E-09 1.65E-09 3.55E-10 7.33E-10 4.11E-09 2.29E-11 1.01E-09 3.41E-10
|
|
1.22E-10 2.18E-10 3.82E-09 7.16E-09
|
|
0.2500 0.2500 -0.2500 1 1.77199E-06 kpt; spin; max resid(k); each band:
|
|
1.78E-09 4.68E-10 2.93E-09 2.51E-09 2.98E-09 6.13E-10 2.52E-10 3.00E-10
|
|
1.74E-12 1.56E-09 3.69E-08 1.77E-06
|
|
0.5000 0.2500 -0.2500 1 5.05723E-09 kpt; spin; max resid(k); each band:
|
|
1.79E-09 2.27E-09 2.89E-09 6.42E-10 1.46E-09 7.96E-10 2.40E-10 2.34E-10
|
|
7.60E-11 4.51E-09 4.97E-09 5.06E-09
|
|
-0.2500 0.2500 -0.2500 1 3.65661E-06 kpt; spin; max resid(k); each band:
|
|
1.52E-09 4.31E-10 2.84E-09 3.54E-09 3.09E-09 2.81E-10 2.72E-10 3.52E-10
|
|
8.07E-13 9.09E-10 1.50E-08 3.66E-06
|
|
0.0000 0.5000 -0.2500 1 9.40582E-09 kpt; spin; max resid(k); each band:
|
|
3.00E-09 1.95E-09 2.20E-09 2.75E-10 2.23E-09 1.09E-09 3.62E-09 5.58E-10
|
|
4.56E-10 3.75E-09 4.80E-09 9.41E-09
|
|
0.2500 0.5000 -0.2500 1 6.40778E-09 kpt; spin; max resid(k); each band:
|
|
3.08E-09 2.50E-09 2.49E-09 9.46E-10 3.79E-10 3.25E-09 3.75E-10 5.96E-10
|
|
6.86E-11 6.41E-09 4.09E-09 6.03E-09
|
|
0.5000 0.5000 -0.2500 1 5.59445E-09 kpt; spin; max resid(k); each band:
|
|
2.62E-09 2.40E-09 3.58E-09 1.52E-09 9.48E-10 9.32E-10 3.71E-10 5.18E-10
|
|
2.37E-10 5.20E-09 4.33E-09 5.59E-09
|
|
-0.2500 0.5000 -0.2500 1 5.87888E-09 kpt; spin; max resid(k); each band:
|
|
2.73E-09 3.15E-09 2.21E-09 5.51E-10 2.33E-09 1.58E-09 1.55E-09 2.69E-10
|
|
4.21E-10 2.49E-09 4.36E-09 5.88E-09
|
|
0.0000 -0.2500 -0.2500 1 9.20143E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.76E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.20E-09
|
|
0.2500 -0.2500 -0.2500 1 7.97009E-08 kpt; spin; max resid(k); each band:
|
|
2.08E-09 3.61E-10 2.34E-09 3.38E-09 2.48E-09 1.80E-10 3.19E-10 2.46E-10
|
|
2.14E-12 3.35E-09 5.80E-09 7.97E-08
|
|
0.5000 -0.2500 -0.2500 1 9.22939E-09 kpt; spin; max resid(k); each band:
|
|
3.17E-09 1.75E-09 1.94E-09 2.56E-10 2.19E-09 1.24E-09 2.74E-09 6.23E-10
|
|
1.38E-09 3.68E-09 4.58E-09 9.23E-09
|
|
-0.2500 -0.2500 -0.2500 1 5.47576E-09 kpt; spin; max resid(k); each band:
|
|
7.64E-10 1.55E-09 1.35E-09 2.41E-09 3.51E-09 6.92E-10 4.13E-09 7.49E-10
|
|
1.29E-10 4.73E-09 2.43E-09 5.48E-09
|
|
0.0000 0.0000 0.0000 2 2.08699E-04 kpt; spin; max resid(k); each band:
|
|
4.98E-09 1.32E-11 2.19E-11 2.58E-11 1.89E-08 4.33E-11 3.46E-11 4.18E-11
|
|
3.38E-09 3.79E-09 2.17E-05 2.09E-04
|
|
0.2500 0.0000 0.0000 2 2.02755E-07 kpt; spin; max resid(k); each band:
|
|
4.28E-09 6.68E-09 7.59E-10 2.14E-09 4.83E-08 1.69E-10 9.77E-08 8.12E-10
|
|
3.53E-09 6.60E-09 2.03E-07 3.09E-08
|
|
0.5000 0.0000 0.0000 2 1.90984E-07 kpt; spin; max resid(k); each band:
|
|
4.06E-09 1.09E-08 1.92E-11 1.72E-09 1.91E-07 2.07E-10 7.08E-08 4.83E-09
|
|
2.29E-09 8.66E-11 1.50E-07 2.74E-08
|
|
-0.2500 0.0000 0.0000 2 2.02903E-07 kpt; spin; max resid(k); each band:
|
|
4.28E-09 6.68E-09 7.59E-10 2.14E-09 4.83E-08 1.69E-10 9.77E-08 8.12E-10
|
|
3.53E-09 6.60E-09 2.03E-07 3.04E-08
|
|
0.0000 0.2500 0.0000 2 1.32753E-07 kpt; spin; max resid(k); each band:
|
|
5.22E-09 9.35E-09 3.35E-10 3.65E-09 3.54E-08 5.35E-10 1.01E-07 1.06E-09
|
|
2.26E-09 6.30E-09 1.33E-07 2.48E-08
|
|
0.2500 0.2500 0.0000 2 1.77397E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.92E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.40E-07
|
|
0.5000 0.2500 0.0000 2 2.23859E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.69E-08
|
|
-0.2500 0.2500 0.0000 2 1.96055E-07 kpt; spin; max resid(k); each band:
|
|
5.23E-09 7.08E-09 8.45E-10 2.62E-09 3.77E-08 1.95E-10 8.64E-08 8.24E-10
|
|
4.83E-09 7.10E-09 1.96E-07 5.61E-08
|
|
0.0000 0.5000 0.0000 2 9.32016E-08 kpt; spin; max resid(k); each band:
|
|
6.59E-09 1.42E-08 4.57E-11 4.43E-09 9.32E-08 6.51E-10 7.52E-08 3.33E-09
|
|
5.49E-10 3.83E-10 8.93E-08 1.04E-08
|
|
0.2500 0.5000 0.0000 2 1.34629E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.17E-08 1.35E-07
|
|
0.5000 0.5000 0.0000 2 1.62508E-07 kpt; spin; max resid(k); each band:
|
|
5.59E-09 1.08E-08 1.59E-11 2.86E-09 1.63E-07 2.41E-10 6.38E-08 2.43E-09
|
|
2.44E-09 1.15E-10 1.29E-07 2.41E-08
|
|
-0.2500 0.5000 0.0000 2 1.34622E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.18E-08 1.35E-07
|
|
0.0000 -0.2500 0.0000 2 1.32945E-07 kpt; spin; max resid(k); each band:
|
|
5.22E-09 9.35E-09 3.35E-10 3.65E-09 3.54E-08 5.35E-10 1.01E-07 1.06E-09
|
|
2.26E-09 6.30E-09 1.33E-07 2.48E-08
|
|
0.2500 -0.2500 0.0000 2 1.96050E-07 kpt; spin; max resid(k); each band:
|
|
5.23E-09 7.08E-09 8.45E-10 2.62E-09 3.77E-08 1.95E-10 8.64E-08 8.24E-10
|
|
4.83E-09 7.10E-09 1.96E-07 4.29E-08
|
|
0.5000 -0.2500 0.0000 2 2.23809E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.72E-08
|
|
-0.2500 -0.2500 0.0000 2 1.77346E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.93E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
0.0000 0.0000 0.2500 2 1.96053E-07 kpt; spin; max resid(k); each band:
|
|
5.23E-09 7.08E-09 8.45E-10 2.62E-09 3.77E-08 1.95E-10 8.64E-08 8.24E-10
|
|
4.83E-09 7.10E-09 1.96E-07 4.48E-08
|
|
0.2500 0.0000 0.2500 2 2.23898E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.69E-08
|
|
0.5000 0.0000 0.2500 2 1.77380E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.93E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
-0.2500 0.0000 0.2500 2 1.32565E-07 kpt; spin; max resid(k); each band:
|
|
5.22E-09 9.35E-09 3.35E-10 3.65E-09 3.54E-08 5.35E-10 1.01E-07 1.06E-09
|
|
2.26E-09 6.30E-09 1.33E-07 2.50E-08
|
|
0.0000 0.2500 0.2500 2 1.34624E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.16E-08 1.35E-07
|
|
0.2500 0.2500 0.2500 2 2.51306E-07 kpt; spin; max resid(k); each band:
|
|
1.67E-09 9.55E-09 4.38E-09 7.63E-09 2.02E-07 9.50E-08 1.72E-07 2.20E-09
|
|
1.55E-09 2.21E-07 8.78E-08 2.51E-07
|
|
0.5000 0.2500 0.2500 2 1.34605E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.15E-08 1.35E-07
|
|
-0.2500 0.2500 0.2500 2 8.10182E-08 kpt; spin; max resid(k); each band:
|
|
4.37E-09 3.56E-09 8.74E-09 6.77E-09 8.10E-08 3.19E-09 6.18E-08 5.87E-08
|
|
4.65E-11 9.58E-09 7.69E-08 6.54E-08
|
|
0.0000 0.5000 0.2500 2 1.77362E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.92E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
0.2500 0.5000 0.2500 2 2.23875E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.72E-08
|
|
0.5000 0.5000 0.2500 2 1.56832E-07 kpt; spin; max resid(k); each band:
|
|
5.21E-09 1.12E-08 1.08E-08 3.95E-09 5.61E-08 8.62E-08 1.81E-08 1.11E-08
|
|
1.44E-10 1.18E-07 1.57E-07 1.37E-07
|
|
-0.2500 0.5000 0.2500 2 1.38124E-07 kpt; spin; max resid(k); each band:
|
|
5.75E-09 1.33E-08 9.08E-09 4.23E-09 2.27E-08 9.24E-08 2.40E-08 1.15E-08
|
|
6.74E-10 1.38E-07 1.12E-07 1.19E-07
|
|
0.0000 -0.2500 0.2500 2 2.02836E-07 kpt; spin; max resid(k); each band:
|
|
4.28E-09 6.68E-09 7.59E-10 2.14E-09 4.83E-08 1.69E-10 9.77E-08 8.12E-10
|
|
3.53E-09 6.60E-09 2.03E-07 3.00E-08
|
|
0.2500 -0.2500 0.2500 2 2.06273E-05 kpt; spin; max resid(k); each band:
|
|
3.55E-09 3.04E-09 9.00E-09 8.12E-09 8.19E-08 1.53E-09 5.46E-08 5.92E-08
|
|
3.80E-11 1.20E-08 6.38E-08 2.06E-05
|
|
0.5000 -0.2500 0.2500 2 1.74576E-07 kpt; spin; max resid(k); each band:
|
|
3.09E-09 1.09E-08 9.62E-09 3.09E-09 3.85E-08 8.42E-08 2.73E-08 1.42E-08
|
|
2.04E-10 8.28E-08 1.75E-07 1.38E-07
|
|
-0.2500 -0.2500 0.2500 2 7.91749E-07 kpt; spin; max resid(k); each band:
|
|
4.36E-09 4.12E-09 7.75E-09 6.73E-09 9.90E-08 3.84E-09 6.54E-08 7.87E-08
|
|
4.30E-11 9.68E-09 8.37E-08 7.92E-07
|
|
0.0000 0.0000 0.5000 2 1.62500E-07 kpt; spin; max resid(k); each band:
|
|
5.59E-09 1.08E-08 1.60E-11 2.86E-09 1.62E-07 2.41E-10 6.38E-08 2.43E-09
|
|
2.44E-09 1.15E-10 1.29E-07 2.51E-08
|
|
0.2500 0.0000 0.5000 2 1.34627E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.18E-08 1.35E-07
|
|
0.5000 0.0000 0.5000 2 9.31988E-08 kpt; spin; max resid(k); each band:
|
|
6.60E-09 1.42E-08 4.58E-11 4.43E-09 9.32E-08 6.51E-10 7.52E-08 3.33E-09
|
|
5.49E-10 3.83E-10 8.89E-08 7.45E-09
|
|
-0.2500 0.0000 0.5000 2 1.34611E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.19E-08 1.35E-07
|
|
0.0000 0.2500 0.5000 2 2.23898E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.70E-08
|
|
0.2500 0.2500 0.5000 2 1.77371E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.92E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
0.5000 0.2500 0.5000 2 1.38298E-07 kpt; spin; max resid(k); each band:
|
|
5.75E-09 1.33E-08 9.08E-09 4.23E-09 2.27E-08 9.24E-08 2.40E-08 1.15E-08
|
|
6.74E-10 1.38E-07 1.12E-07 1.24E-07
|
|
-0.2500 0.2500 0.5000 2 1.56837E-07 kpt; spin; max resid(k); each band:
|
|
5.21E-09 1.12E-08 1.08E-08 3.95E-09 5.61E-08 8.62E-08 1.81E-08 1.11E-08
|
|
1.44E-10 1.18E-07 1.57E-07 1.39E-07
|
|
0.0000 0.5000 0.5000 2 1.90973E-07 kpt; spin; max resid(k); each band:
|
|
4.06E-09 1.09E-08 1.92E-11 1.72E-09 1.91E-07 2.07E-10 7.08E-08 4.83E-09
|
|
2.29E-09 8.66E-11 1.49E-07 2.75E-08
|
|
0.2500 0.5000 0.5000 2 1.74572E-07 kpt; spin; max resid(k); each band:
|
|
3.09E-09 1.09E-08 9.62E-09 3.09E-09 3.85E-08 8.42E-08 2.73E-08 1.42E-08
|
|
2.04E-10 8.27E-08 1.75E-07 1.37E-07
|
|
0.5000 0.5000 0.5000 2 6.88042E-08 kpt; spin; max resid(k); each band:
|
|
1.10E-09 1.16E-08 1.02E-08 1.09E-08 1.03E-09 1.11E-09 1.31E-11 1.06E-11
|
|
1.24E-11 6.16E-08 5.62E-08 6.88E-08
|
|
-0.2500 0.5000 0.5000 2 1.74540E-07 kpt; spin; max resid(k); each band:
|
|
3.09E-09 1.09E-08 9.62E-09 3.09E-09 3.86E-08 8.42E-08 2.73E-08 1.42E-08
|
|
2.04E-10 8.28E-08 1.75E-07 1.38E-07
|
|
0.0000 -0.2500 0.5000 2 2.23865E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.70E-08
|
|
0.2500 -0.2500 0.5000 2 1.56832E-07 kpt; spin; max resid(k); each band:
|
|
5.21E-09 1.12E-08 1.08E-08 3.95E-09 5.61E-08 8.62E-08 1.81E-08 1.11E-08
|
|
1.44E-10 1.18E-07 1.57E-07 1.39E-07
|
|
0.5000 -0.2500 0.5000 2 1.49078E-07 kpt; spin; max resid(k); each band:
|
|
5.75E-09 1.33E-08 9.08E-09 4.23E-09 2.27E-08 9.24E-08 2.40E-08 1.15E-08
|
|
6.74E-10 1.38E-07 1.12E-07 1.49E-07
|
|
-0.2500 -0.2500 0.5000 2 1.77329E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.93E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
0.0000 0.0000 -0.2500 2 1.96050E-07 kpt; spin; max resid(k); each band:
|
|
5.23E-09 7.08E-09 8.45E-10 2.62E-09 3.77E-08 1.95E-10 8.64E-08 8.24E-10
|
|
4.83E-09 7.10E-09 1.96E-07 4.48E-08
|
|
0.2500 0.0000 -0.2500 2 1.32379E-07 kpt; spin; max resid(k); each band:
|
|
5.22E-09 9.35E-09 3.35E-10 3.65E-09 3.54E-08 5.35E-10 1.01E-07 1.06E-09
|
|
2.26E-09 6.30E-09 1.32E-07 2.49E-08
|
|
0.5000 0.0000 -0.2500 2 1.77340E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.92E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
-0.2500 0.0000 -0.2500 2 2.23873E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.70E-08
|
|
0.0000 0.2500 -0.2500 2 2.02895E-07 kpt; spin; max resid(k); each band:
|
|
4.28E-09 6.68E-09 7.59E-10 2.14E-09 4.83E-08 1.69E-10 9.76E-08 8.12E-10
|
|
3.53E-09 6.60E-09 2.03E-07 2.86E-08
|
|
0.2500 0.2500 -0.2500 2 1.86438E-07 kpt; spin; max resid(k); each band:
|
|
4.35E-09 4.12E-09 7.75E-09 6.73E-09 9.90E-08 3.83E-09 6.53E-08 7.87E-08
|
|
4.30E-11 9.68E-09 1.82E-07 1.86E-07
|
|
0.5000 0.2500 -0.2500 2 1.74577E-07 kpt; spin; max resid(k); each band:
|
|
3.09E-09 1.09E-08 9.62E-09 3.09E-09 3.85E-08 8.42E-08 2.73E-08 1.42E-08
|
|
2.04E-10 8.27E-08 1.75E-07 1.35E-07
|
|
-0.2500 0.2500 -0.2500 2 8.03340E-06 kpt; spin; max resid(k); each band:
|
|
3.54E-09 3.04E-09 8.89E-09 8.13E-09 8.19E-08 1.29E-09 5.46E-08 5.93E-08
|
|
3.80E-11 1.18E-08 6.18E-08 8.03E-06
|
|
0.0000 0.5000 -0.2500 2 1.77337E-07 kpt; spin; max resid(k); each band:
|
|
5.33E-09 1.23E-08 7.38E-09 8.63E-10 1.32E-07 1.31E-07 7.93E-08 2.25E-09
|
|
4.20E-09 7.03E-08 1.77E-07 1.39E-07
|
|
0.2500 0.5000 -0.2500 2 1.37796E-07 kpt; spin; max resid(k); each band:
|
|
5.75E-09 1.33E-08 9.08E-09 4.23E-09 2.30E-08 9.24E-08 2.40E-08 1.15E-08
|
|
6.74E-10 1.38E-07 1.13E-07 1.21E-07
|
|
0.5000 0.5000 -0.2500 2 1.56829E-07 kpt; spin; max resid(k); each band:
|
|
5.21E-09 1.12E-08 1.08E-08 3.95E-09 5.61E-08 8.62E-08 1.82E-08 1.11E-08
|
|
1.44E-10 1.18E-07 1.57E-07 1.38E-07
|
|
-0.2500 0.5000 -0.2500 2 2.23897E-07 kpt; spin; max resid(k); each band:
|
|
5.24E-09 9.34E-09 9.86E-09 8.78E-10 1.67E-07 1.64E-07 4.50E-08 2.11E-09
|
|
6.90E-10 4.14E-08 2.24E-07 7.69E-08
|
|
0.0000 -0.2500 -0.2500 2 1.34620E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.18E-08 1.35E-07
|
|
0.2500 -0.2500 -0.2500 2 2.69167E-07 kpt; spin; max resid(k); each band:
|
|
4.37E-09 3.56E-09 8.74E-09 6.77E-09 8.10E-08 3.20E-09 6.18E-08 5.91E-08
|
|
4.65E-11 9.58E-09 2.69E-07 2.32E-07
|
|
0.5000 -0.2500 -0.2500 2 1.34616E-07 kpt; spin; max resid(k); each band:
|
|
5.76E-09 1.12E-08 7.44E-09 6.72E-10 1.24E-07 1.20E-07 8.47E-08 2.02E-09
|
|
4.18E-09 6.76E-08 7.17E-08 1.35E-07
|
|
-0.2500 -0.2500 -0.2500 2 2.49468E-07 kpt; spin; max resid(k); each band:
|
|
1.67E-09 9.55E-09 4.38E-09 7.63E-09 2.02E-07 9.51E-08 1.72E-07 2.20E-09
|
|
1.55E-09 2.26E-07 8.85E-08 2.49E-07
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -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
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 2.691079574876 2.691079574876 2.691079574876 bohr
|
|
= 1.424057977527 1.424057977527 1.424057977527 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.34117 Average Vxc (hartree)= -0.46592
|
|
Magnetization (Bohr magneton)= 2.00000000E+00
|
|
Total spin up = 9.00000000E+00 Total spin down = 7.00000000E+00
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.90036 -1.64297 -1.64275 -1.64273 0.01838 0.25023 0.25225 0.25436
|
|
0.29431 0.29759 1.21869 1.22677
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 2, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.89899 -1.65014 -1.64554 -1.64281 0.10178 0.22976 0.24632 0.29212
|
|
0.29624 0.29841 0.90658 1.08808
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 3, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-2.89761 -1.65737 -1.64806 -1.64287 0.15362 0.20990 0.30026 0.30476
|
|
0.34537 0.35080 0.60001 0.98078
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 4, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.89899 -1.65014 -1.64554 -1.64281 0.10178 0.22976 0.24632 0.29212
|
|
0.29624 0.29841 0.90658 1.08808
|
|
occupation numbers for kpt# 4
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 5, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-2.89900 -1.65029 -1.64524 -1.64288 0.10107 0.23163 0.24524 0.29025
|
|
0.29678 0.29855 0.90016 1.09317
|
|
occupation numbers for kpt# 5
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 6, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 6
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 7, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 8, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.89901 -1.65029 -1.64520 -1.64280 0.10040 0.23347 0.24421 0.28837
|
|
0.29725 0.29873 0.89360 1.09850
|
|
occupation numbers for kpt# 8
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 1.00000 0.00000 0.00000
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kpt# 9, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
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|
-2.89763 -1.65752 -1.64768 -1.64288 0.15373 0.21250 0.29742 0.30423
|
|
0.34233 0.35047 0.59618 0.98837
|
|
occupation numbers for kpt# 9
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
0.04916 0.00000 0.00000 0.00000
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kpt# 10, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 10
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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1.00000 0.00000 0.00000 0.00000
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kpt# 11, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.89766 -1.65756 -1.64759 -1.64279 0.15409 0.21504 0.29612 0.30209
|
|
0.33887 0.35005 0.59251 0.99594
|
|
occupation numbers for kpt# 11
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
0.99942 0.00000 0.00000 0.00000
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kpt# 12, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 12
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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kpt# 13, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-2.89900 -1.65029 -1.64524 -1.64288 0.10107 0.23163 0.24524 0.29025
|
|
0.29678 0.29855 0.90016 1.09317
|
|
occupation numbers for kpt# 13
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 1.00000 0.00000 0.00000
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kpt# 14, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.89901 -1.65029 -1.64520 -1.64280 0.10040 0.23347 0.24421 0.28837
|
|
0.29725 0.29873 0.89360 1.09850
|
|
occupation numbers for kpt# 14
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 1.00000 0.00000 0.00000
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kpt# 15, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 15
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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kpt# 16, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 16
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 17, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-2.89901 -1.65029 -1.64520 -1.64280 0.10040 0.23347 0.24421 0.28837
|
|
0.29725 0.29873 0.89360 1.09850
|
|
occupation numbers for kpt# 17
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
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|
kpt# 18, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 18
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 19, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 19
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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kpt# 20, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.89900 -1.65029 -1.64524 -1.64288 0.10107 0.23163 0.24524 0.29025
|
|
0.29678 0.29855 0.90016 1.09317
|
|
occupation numbers for kpt# 20
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
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|
kpt# 21, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 21
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 22, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.89746 -1.65008 -1.65007 -1.64993 0.21494 0.21597 0.21732 0.30311
|
|
0.30570 0.63966 0.64140 0.64377
|
|
occupation numbers for kpt# 22
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
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|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 23, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 23
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 24, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.89784 -1.65050 -1.64790 -1.64778 0.15635 0.22498 0.26822 0.26978
|
|
0.29605 0.33646 0.94218 0.95494
|
|
occupation numbers for kpt# 24
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
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|
kpt# 25, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 25
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 26, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 26
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
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|
kpt# 27, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-2.89665 -1.65557 -1.65034 -1.64822 0.18000 0.19754 0.26750 0.28712
|
|
0.34511 0.50909 0.60928 0.83857
|
|
occupation numbers for kpt# 27
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
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kpt# 28, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.89663 -1.65549 -1.65054 -1.64820 0.17978 0.19864 0.26574 0.28752
|
|
0.34549 0.51339 0.61396 0.82659
|
|
occupation numbers for kpt# 28
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
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kpt# 29, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-2.89899 -1.65014 -1.64554 -1.64281 0.10178 0.22976 0.24632 0.29212
|
|
0.29624 0.29841 0.90658 1.08808
|
|
occupation numbers for kpt# 29
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
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|
kpt# 30, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.89782 -1.65034 -1.64827 -1.64775 0.15835 0.22563 0.26616 0.26949
|
|
0.29529 0.34058 0.93376 0.95936
|
|
occupation numbers for kpt# 30
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.79666 0.00000 0.00000
|
|
kpt# 31, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
-2.89662 -1.65527 -1.65100 -1.64805 0.17976 0.19956 0.26388 0.28818
|
|
0.34578 0.51814 0.61802 0.81491
|
|
occupation numbers for kpt# 31
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
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kpt# 32, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.89779 -1.65044 -1.64824 -1.64785 0.16038 0.22631 0.26563 0.26739
|
|
0.29471 0.34479 0.93791 0.95043
|
|
occupation numbers for kpt# 32
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 33, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-2.89766 -1.65756 -1.64759 -1.64279 0.15409 0.21504 0.29612 0.30209
|
|
0.33887 0.35005 0.59251 0.99594
|
|
occupation numbers for kpt# 33
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99942 0.00000 0.00000 0.00000
|
|
kpt# 34, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 34
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 35, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.89763 -1.65752 -1.64768 -1.64288 0.15373 0.21250 0.29742 0.30423
|
|
0.34233 0.35047 0.59618 0.98837
|
|
occupation numbers for kpt# 35
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.04916 0.00000 0.00000 0.00000
|
|
kpt# 36, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 36
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 37, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 37
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 38, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 38
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 39, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-2.89663 -1.65549 -1.65054 -1.64820 0.17978 0.19864 0.26574 0.28752
|
|
0.34549 0.51339 0.61396 0.82659
|
|
occupation numbers for kpt# 39
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 40, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.89665 -1.65557 -1.65034 -1.64822 0.18000 0.19754 0.26750 0.28712
|
|
0.34511 0.50909 0.60928 0.83857
|
|
occupation numbers for kpt# 40
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 41, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.89761 -1.65737 -1.64806 -1.64287 0.15362 0.20990 0.30026 0.30476
|
|
0.34537 0.35080 0.60001 0.98078
|
|
occupation numbers for kpt# 41
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 42, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.89662 -1.65527 -1.65100 -1.64805 0.17976 0.19956 0.26388 0.28818
|
|
0.34578 0.51814 0.61802 0.81491
|
|
occupation numbers for kpt# 42
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 43, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-2.89564 -1.65394 -1.65342 -1.65316 0.15676 0.15854 0.33989 0.34041
|
|
0.34119 0.66979 0.68370 0.69788
|
|
occupation numbers for kpt# 43
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.96413 0.85718
|
|
0.48821 0.00000 0.00000 0.00000
|
|
kpt# 44, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.89662 -1.65527 -1.65100 -1.64805 0.17976 0.19956 0.26388 0.28818
|
|
0.34578 0.51814 0.61802 0.81491
|
|
occupation numbers for kpt# 44
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 45, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 45
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 46, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.89665 -1.65557 -1.65034 -1.64822 0.18000 0.19754 0.26750 0.28712
|
|
0.34511 0.50909 0.60928 0.83857
|
|
occupation numbers for kpt# 46
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 47, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-2.89663 -1.65549 -1.65054 -1.64820 0.17978 0.19864 0.26574 0.28752
|
|
0.34549 0.51339 0.61396 0.82659
|
|
occupation numbers for kpt# 47
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 48, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 48
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 49, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-2.89901 -1.65029 -1.64520 -1.64280 0.10040 0.23347 0.24421 0.28837
|
|
0.29725 0.29873 0.89360 1.09850
|
|
occupation numbers for kpt# 49
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 50, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.89900 -1.65029 -1.64524 -1.64288 0.10107 0.23163 0.24524 0.29025
|
|
0.29678 0.29855 0.90016 1.09317
|
|
occupation numbers for kpt# 50
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 51, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 51
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 52, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 52
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 53, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 -0.2500 (reduced coord)
|
|
-2.89899 -1.65014 -1.64554 -1.64281 0.10178 0.22976 0.24632 0.29212
|
|
0.29624 0.29841 0.90658 1.08808
|
|
occupation numbers for kpt# 53
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 54, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.89779 -1.65044 -1.64824 -1.64785 0.16038 0.22631 0.26563 0.26739
|
|
0.29471 0.34479 0.93791 0.95043
|
|
occupation numbers for kpt# 54
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 55, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 -0.2500 (reduced coord)
|
|
-2.89662 -1.65527 -1.65100 -1.64805 0.17976 0.19956 0.26388 0.28818
|
|
0.34578 0.51814 0.61802 0.81491
|
|
occupation numbers for kpt# 55
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 56, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.89782 -1.65034 -1.64827 -1.64775 0.15835 0.22563 0.26616 0.26949
|
|
0.29529 0.34058 0.93376 0.95905
|
|
occupation numbers for kpt# 56
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.79666 0.00000 0.00000
|
|
kpt# 57, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
|
|
-2.89762 -1.65483 -1.64905 -1.64441 0.18462 0.21229 0.23589 0.29413
|
|
0.31299 0.41686 0.72760 0.75872
|
|
occupation numbers for kpt# 57
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 58, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.89663 -1.65549 -1.65054 -1.64820 0.17978 0.19864 0.26574 0.28752
|
|
0.34549 0.51339 0.61396 0.82659
|
|
occupation numbers for kpt# 58
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 59, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
|
|
-2.89665 -1.65557 -1.65034 -1.64822 0.18000 0.19754 0.26750 0.28712
|
|
0.34511 0.50909 0.60928 0.83857
|
|
occupation numbers for kpt# 59
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 60, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.89764 -1.65478 -1.64907 -1.64434 0.18512 0.21263 0.23526 0.29474
|
|
0.31052 0.41572 0.72736 0.76041
|
|
occupation numbers for kpt# 60
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 61, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 -0.2500 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 61
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 62, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.89784 -1.65050 -1.64790 -1.64778 0.15635 0.22498 0.26822 0.26978
|
|
0.29605 0.33646 0.94218 0.95494
|
|
occupation numbers for kpt# 62
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000
|
|
kpt# 63, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 -0.2500 (reduced coord)
|
|
-2.89765 -1.65483 -1.64894 -1.64432 0.18551 0.21294 0.23477 0.29535
|
|
0.30801 0.41473 0.72897 0.76024
|
|
occupation numbers for kpt# 63
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
kpt# 64, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.89746 -1.65008 -1.65007 -1.64993 0.21494 0.21597 0.21732 0.30311
|
|
0.30570 0.63966 0.64140 0.64377
|
|
occupation numbers for kpt# 64
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000
|
|
Eigenvalues (hartree) for nkpt= 64 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.81394 -1.55843 -1.55771 -1.55771 0.02706 0.31157 0.31405 0.31653
|
|
0.38416 0.39029 1.21337 1.22251
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 2, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.81246 -1.56619 -1.56049 -1.55813 0.11339 0.28766 0.30408 0.36189
|
|
0.37774 0.38929 0.93101 1.09617
|
|
occupation numbers for kpt# 2
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-2.81097 -1.57407 -1.56322 -1.55819 0.19716 0.26479 0.35207 0.38514
|
|
0.39697 0.42299 0.64715 0.98714
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 4, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.81246 -1.56619 -1.56049 -1.55813 0.11339 0.28766 0.30408 0.36189
|
|
0.37774 0.38929 0.93101 1.09617
|
|
occupation numbers for kpt# 4
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 5, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-2.81248 -1.56622 -1.56043 -1.55807 0.11259 0.28986 0.30270 0.36259
|
|
0.37521 0.39002 0.92482 1.10070
|
|
occupation numbers for kpt# 5
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 6, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 6
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 7, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 8, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.81249 -1.56585 -1.56108 -1.55766 0.11164 0.29214 0.30138 0.36326
|
|
0.37189 0.39160 0.91810 1.10583
|
|
occupation numbers for kpt# 8
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 9, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-2.81100 -1.57411 -1.56307 -1.55808 0.19688 0.26782 0.34908 0.38216
|
|
0.39623 0.42270 0.64346 0.99444
|
|
occupation numbers for kpt# 9
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 10, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 10
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 11, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.81103 -1.57379 -1.56366 -1.55765 0.19587 0.27094 0.34664 0.37889
|
|
0.39591 0.42237 0.63937 1.00242
|
|
occupation numbers for kpt# 11
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 12, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 12
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 13, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-2.81248 -1.56622 -1.56043 -1.55807 0.11259 0.28986 0.30270 0.36259
|
|
0.37521 0.39002 0.92482 1.10070
|
|
occupation numbers for kpt# 13
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 14, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.81249 -1.56585 -1.56108 -1.55766 0.11164 0.29214 0.30138 0.36326
|
|
0.37189 0.39160 0.91810 1.10583
|
|
occupation numbers for kpt# 14
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 15, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 15
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 16, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 16
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 17, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-2.81249 -1.56585 -1.56108 -1.55766 0.11164 0.29214 0.30138 0.36326
|
|
0.37189 0.39160 0.91810 1.10583
|
|
occupation numbers for kpt# 17
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 18, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 18
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 19, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 19
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 20, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.81248 -1.56622 -1.56043 -1.55807 0.11259 0.28986 0.30270 0.36259
|
|
0.37521 0.39002 0.92482 1.10070
|
|
occupation numbers for kpt# 20
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 21, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 21
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 22, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.81081 -1.56644 -1.56557 -1.56546 0.26051 0.26158 0.26252 0.39744
|
|
0.39844 0.67064 0.67458 0.67734
|
|
occupation numbers for kpt# 22
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 23, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 23
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 24, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.81123 -1.56597 -1.56388 -1.56332 0.17755 0.29871 0.32795 0.33013
|
|
0.36242 0.41657 0.96519 0.97787
|
|
occupation numbers for kpt# 24
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 25, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 25
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 26, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 26
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 27, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-2.80995 -1.57157 -1.56665 -1.56356 0.23644 0.25656 0.32777 0.35223
|
|
0.41689 0.54570 0.64667 0.85825
|
|
occupation numbers for kpt# 27
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 28, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.80994 -1.57184 -1.56619 -1.56388 0.23790 0.25649 0.32542 0.35315
|
|
0.41717 0.54930 0.65160 0.84653
|
|
occupation numbers for kpt# 28
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 29, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-2.81246 -1.56619 -1.56049 -1.55813 0.11339 0.28766 0.30408 0.36189
|
|
0.37774 0.38929 0.93101 1.09617
|
|
occupation numbers for kpt# 29
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 30, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.81121 -1.56605 -1.56385 -1.56346 0.17996 0.29985 0.32547 0.32991
|
|
0.36142 0.42014 0.95731 0.98217
|
|
occupation numbers for kpt# 30
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 31, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
-2.80992 -1.57174 -1.56643 -1.56383 0.23822 0.25739 0.32307 0.35418
|
|
0.41742 0.55374 0.65552 0.83527
|
|
occupation numbers for kpt# 31
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 32, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.81118 -1.56686 -1.56343 -1.56326 0.18249 0.30216 0.32503 0.32728
|
|
0.36050 0.42277 0.96176 0.97390
|
|
occupation numbers for kpt# 32
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 33, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-2.81103 -1.57379 -1.56366 -1.55765 0.19587 0.27094 0.34664 0.37889
|
|
0.39591 0.42237 0.63937 1.00242
|
|
occupation numbers for kpt# 33
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 34, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 34
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 35, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.81100 -1.57411 -1.56307 -1.55808 0.19688 0.26782 0.34908 0.38216
|
|
0.39623 0.42270 0.64346 0.99444
|
|
occupation numbers for kpt# 35
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 36, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 36
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 37, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 37
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 38, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 38
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 39, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-2.80994 -1.57184 -1.56619 -1.56388 0.23790 0.25649 0.32542 0.35315
|
|
0.41717 0.54930 0.65160 0.84653
|
|
occupation numbers for kpt# 39
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 40, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.80995 -1.57157 -1.56665 -1.56356 0.23644 0.25656 0.32777 0.35223
|
|
0.41689 0.54570 0.64667 0.85825
|
|
occupation numbers for kpt# 40
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 41, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.81097 -1.57407 -1.56322 -1.55819 0.19716 0.26479 0.35207 0.38514
|
|
0.39697 0.42299 0.64715 0.98714
|
|
occupation numbers for kpt# 41
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 42, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.80992 -1.57174 -1.56643 -1.56383 0.23822 0.25739 0.32307 0.35418
|
|
0.41742 0.55374 0.65552 0.83527
|
|
occupation numbers for kpt# 42
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 43, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-2.80888 -1.56973 -1.56964 -1.56933 0.21936 0.22011 0.41120 0.41161
|
|
0.41218 0.68088 0.69474 0.70921
|
|
occupation numbers for kpt# 43
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 44, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.80992 -1.57174 -1.56643 -1.56383 0.23822 0.25739 0.32307 0.35418
|
|
0.41742 0.55374 0.65552 0.83527
|
|
occupation numbers for kpt# 44
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 45, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 45
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 46, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.80995 -1.57157 -1.56665 -1.56356 0.23644 0.25656 0.32777 0.35223
|
|
0.41689 0.54570 0.64667 0.85825
|
|
occupation numbers for kpt# 46
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 47, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-2.80994 -1.57184 -1.56619 -1.56388 0.23790 0.25649 0.32542 0.35315
|
|
0.41717 0.54930 0.65160 0.84653
|
|
occupation numbers for kpt# 47
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 48, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 48
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 49, nband= 12, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-2.81249 -1.56585 -1.56108 -1.55766 0.11164 0.29214 0.30138 0.36326
|
|
0.37189 0.39160 0.91810 1.10583
|
|
occupation numbers for kpt# 49
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 50, nband= 12, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.81248 -1.56622 -1.56043 -1.55807 0.11259 0.28986 0.30270 0.36259
|
|
0.37521 0.39002 0.92482 1.10070
|
|
occupation numbers for kpt# 50
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 51, nband= 12, wtk= 0.01563, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 51
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 52, nband= 12, wtk= 0.01563, kpt= -0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 52
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 53, nband= 12, wtk= 0.01563, kpt= 0.0000 0.2500 -0.2500 (reduced coord)
|
|
-2.81246 -1.56619 -1.56049 -1.55813 0.11339 0.28766 0.30408 0.36189
|
|
0.37774 0.38929 0.93101 1.09617
|
|
occupation numbers for kpt# 53
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 54, nband= 12, wtk= 0.01563, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.81118 -1.56686 -1.56343 -1.56326 0.18249 0.30216 0.32503 0.32728
|
|
0.36050 0.42277 0.96176 0.97390
|
|
occupation numbers for kpt# 54
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 55, nband= 12, wtk= 0.01563, kpt= 0.5000 0.2500 -0.2500 (reduced coord)
|
|
-2.80992 -1.57174 -1.56643 -1.56383 0.23822 0.25739 0.32307 0.35418
|
|
0.41742 0.55374 0.65552 0.83527
|
|
occupation numbers for kpt# 55
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 56, nband= 12, wtk= 0.01563, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.81121 -1.56605 -1.56385 -1.56346 0.17996 0.29985 0.32547 0.32991
|
|
0.36142 0.42014 0.95731 0.98216
|
|
occupation numbers for kpt# 56
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 57, nband= 12, wtk= 0.01563, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
|
|
-2.81099 -1.57127 -1.56446 -1.55976 0.22063 0.26752 0.28332 0.37661
|
|
0.39839 0.47190 0.76008 0.78501
|
|
occupation numbers for kpt# 57
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 58, nband= 12, wtk= 0.01563, kpt= 0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.80994 -1.57184 -1.56619 -1.56388 0.23790 0.25649 0.32542 0.35315
|
|
0.41717 0.54930 0.65160 0.84653
|
|
occupation numbers for kpt# 58
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 59, nband= 12, wtk= 0.01563, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
|
|
-2.80995 -1.57157 -1.56665 -1.56356 0.23644 0.25656 0.32777 0.35223
|
|
0.41689 0.54570 0.64667 0.85825
|
|
occupation numbers for kpt# 59
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 60, nband= 12, wtk= 0.01563, kpt= -0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.81101 -1.57097 -1.56484 -1.55956 0.22021 0.26741 0.28345 0.37614
|
|
0.39692 0.47171 0.75871 0.78754
|
|
occupation numbers for kpt# 60
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 61, nband= 12, wtk= 0.01563, kpt= 0.0000 -0.2500 -0.2500 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 61
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 62, nband= 12, wtk= 0.01563, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.81123 -1.56597 -1.56388 -1.56332 0.17755 0.29871 0.32795 0.33013
|
|
0.36242 0.41657 0.96519 0.97788
|
|
occupation numbers for kpt# 62
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 63, nband= 12, wtk= 0.01563, kpt= 0.5000 -0.2500 -0.2500 (reduced coord)
|
|
-2.81102 -1.57094 -1.56483 -1.55950 0.21986 0.26776 0.28336 0.37635
|
|
0.39469 0.47122 0.76040 0.78719
|
|
occupation numbers for kpt# 63
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
kpt# 64, nband= 12, wtk= 0.01563, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.81081 -1.56644 -1.56557 -1.56546 0.26051 0.26158 0.26252 0.39744
|
|
0.39844 0.67064 0.67458 0.67734
|
|
occupation numbers for kpt# 64
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.5429E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4491E+00 at reduced coord. 0.9444 0.9444 0.9444
|
|
) Minimum= 3.4799E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
)Next minimum= 3.4874E-02 at reduced coord. 0.9444 0.5000 0.4444
|
|
Integrated= 1.6000E+01
|
|
Spin up density [el/Bohr^3]
|
|
) Maximum= 1.4615E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.4022E+00 at reduced coord. 0.9444 0.9444 0.9444
|
|
) Minimum= 1.6651E-02 at reduced coord. 0.7222 0.5000 0.2222
|
|
)Next minimum= 1.6651E-02 at reduced coord. 0.2778 0.5000 0.7778
|
|
Integrated= 8.9998E+00
|
|
Spin down density [el/Bohr^3]
|
|
) Maximum= 1.0813E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 1.0469E+00 at reduced coord. 0.9444 0.9444 0.9444
|
|
) Minimum= 1.7574E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
)Next minimum= 1.7695E-02 at reduced coord. 0.0556 0.5000 0.5000
|
|
Integrated= 6.9998E+00
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
) Maximum= 3.8021E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 3.5530E-01 at reduced coord. 0.9444 0.0000 0.0000
|
|
) Minimum= -2.5401E-03 at reduced coord. 0.5000 0.7222 0.2222
|
|
)Next minimum= -2.5401E-03 at reduced coord. 0.5000 0.2778 0.7778
|
|
Integrated= 2.0000E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.7017E-01 at reduced coord. 0.0000 0.7222 0.7222
|
|
)Next maximum= 2.7017E-01 at reduced coord. 0.0000 0.2778 0.2778
|
|
) Minimum= -7.0356E-02 at reduced coord. 0.5000 0.7222 0.2222
|
|
)Next minimum= -7.0356E-02 at reduced coord. 0.5000 0.2778 0.7778
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.21661423924335E+01
|
|
hartree : 2.38134226607059E+01
|
|
xc : -3.41080773163386E+00
|
|
Ewald energy : -8.65516688314147E+01
|
|
psp_core : 6.37972926813074E+00
|
|
local_psp : -6.55353419076341E+01
|
|
spherical_terms : -1.12921341521889E+01
|
|
internal : -1.24430658301601E+02
|
|
'-kT*entropy' : -1.63111277502122E-05
|
|
total_energy : -1.24430674612729E+02
|
|
total_energy_eV : -3.38593085084573E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.33527271392539E+01
|
|
Ewald energy : -8.65516688314147E+01
|
|
psp_core : 6.37972926813074E+00
|
|
xc_dc : -2.27812833734411E+01
|
|
spherical_terms : -8.12479464432970E+00
|
|
internal : -1.24430744720309E+02
|
|
'-kT*entropy' : -1.63111277502122E-05
|
|
total_energy_dc : -1.24430761031436E+02
|
|
total_energy_dc_eV : -3.38593320241835E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.54728573E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.41358452E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.05842019E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.8452E+00 GPa]
|
|
- sigma(1 1)= 7.49437209E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.10100963E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.19402824E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
accuracy 2
|
|
acell 2.6910795749E+00 2.6910795749E+00 2.6910795749E+00 Bohr
|
|
amu 5.58470000E+01
|
|
boxcutmin 1.80000000E+00
|
|
bxctmindg 1.80000000E+00
|
|
chksymbreak 0
|
|
diemac 4.00000000E+00
|
|
ecut 1.50000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal -1.2443076103E+02
|
|
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
istwfk 1 0 1 0 0 0 0 0 1 0
|
|
1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 1 0 0 0 0 0
|
|
1 0 1 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0
|
|
ixc 11
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
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0.00000000E+00 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 5.00000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 5.00000000E-01
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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-2.50000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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5.00000000E-01 2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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2.50000000E-01 5.00000000E-01 -2.50000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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-2.50000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 -2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt 3
|
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 1.86449677E+01
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P mkmem 64
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natom 1
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nband 12
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ngfft 16 16 16
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ngfftdg 18 18 18
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nkpt 64
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nspden 2
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nsppol 2
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nstep 40
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nsym 8
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.049163 0.000000 0.000000 0.000000
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1.000000 1.000000 0.999420 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 0.796657 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.999420 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.049163 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.964130 0.857183 0.488208 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 0.796657 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
optforces 1
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawovlp 7.0000000000E+00
|
|
prtden 0
|
|
prteig 0
|
|
prtvol 3
|
|
prtwant 2
|
|
rprim -1.0100000000E+00 1.0000000000E+00 9.9000000000E-01
|
|
1.0100000000E+00 -1.0000000000E+00 9.9000000000E-01
|
|
1.0100000000E+00 1.0000000000E+00 -9.9000000000E-01
|
|
spgroup 71
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
strten 2.5472857263E-04 2.4135845205E-04 4.0584201928E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
tolmxf 5.00000000E-04
|
|
tolvrs 1.00000000E-05
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563
|
|
w90iniprj 2
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|
znucl 26.00000
|
|
|
|
================================================================================
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|
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- Timing analysis has been suppressed with timopt=0
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================================================================================
|
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|
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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 https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Plane-wave based electronic structure calculations for correlated materials.
|
|
- using dynamical mean-field theory and projected local orbitals,
|
|
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
|
|
- Phys. Rev. B 77, 205112 (2008).
|
|
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
|
|
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 19.2 wall= 19.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 19.2 wall= 19.3
|