mirror of https://github.com/abinit/abinit.git
4116 lines
307 KiB
Plaintext
4116 lines
307 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 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 : Tue 19 Nov 2024.
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- ( at 19h56 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/TestBot_MPI1/wannier90_t05/t05.abi
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- output file -> t05.abo
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- root for input files -> t05i
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- root for output files -> t05o
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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_EOF-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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invars1: COMMENT -
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With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
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Magnetic point group 42'2' (# 15)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 64
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mpw = 135 nfft = 3375 nkpt = 64
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 24.262 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.166 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type III
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Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
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Magnetic point group 42'2' (# 15)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 18
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lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 69
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mpw = 135 nfft = 3375 nkpt = 69
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 20 nfftf = 8000
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================================================================================
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P This job should need less than 15.746 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.413 Mbytes ; DEN or POT disk file : 0.063 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 6
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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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chksymbreak 0
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diemac 4.00000000E+00
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ecut 1.00000000E+01 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getden1 0
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getden2 1
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getwfk1 0
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getwfk2 1
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iscf1 17
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iscf2 -2
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istwfk1 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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istwfk2 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 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 0 0 0 0 0 0 1 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 1
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ixc 11
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jdtset 1 2
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kpt1 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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kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
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1.78571429E-02 -1.78571429E-02 1.78571429E-02
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3.57142857E-02 -3.57142857E-02 3.57142857E-02
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5.35714286E-02 -5.35714286E-02 5.35714286E-02
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7.14285714E-02 -7.14285714E-02 7.14285714E-02
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8.92857143E-02 -8.92857143E-02 8.92857143E-02
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1.07142857E-01 -1.07142857E-01 1.07142857E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.42857143E-01 -1.42857143E-01 1.42857143E-01
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1.60714286E-01 -1.60714286E-01 1.60714286E-01
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1.78571429E-01 -1.78571429E-01 1.78571429E-01
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1.96428571E-01 -1.96428571E-01 1.96428571E-01
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2.14285714E-01 -2.14285714E-01 2.14285714E-01
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2.32142857E-01 -2.32142857E-01 2.32142857E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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2.67857143E-01 -2.67857143E-01 2.67857143E-01
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2.85714286E-01 -2.85714286E-01 2.85714286E-01
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3.03571429E-01 -3.03571429E-01 3.03571429E-01
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3.21428571E-01 -3.21428571E-01 3.21428571E-01
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3.39285714E-01 -3.39285714E-01 3.39285714E-01
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3.57142857E-01 -3.57142857E-01 3.57142857E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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3.92857143E-01 -3.92857143E-01 3.92857143E-01
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4.10714286E-01 -4.10714286E-01 4.10714286E-01
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4.28571429E-01 -4.28571429E-01 4.28571429E-01
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4.46428571E-01 -4.46428571E-01 4.46428571E-01
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4.64285714E-01 -4.64285714E-01 4.64285714E-01
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4.82142857E-01 -4.82142857E-01 4.82142857E-01
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5.00000000E-01 -5.00000000E-01 5.00000000E-01
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4.75000000E-01 -4.75000000E-01 5.00000000E-01
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4.50000000E-01 -4.50000000E-01 5.00000000E-01
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4.25000000E-01 -4.25000000E-01 5.00000000E-01
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4.00000000E-01 -4.00000000E-01 5.00000000E-01
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3.75000000E-01 -3.75000000E-01 5.00000000E-01
|
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3.50000000E-01 -3.50000000E-01 5.00000000E-01
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3.25000000E-01 -3.25000000E-01 5.00000000E-01
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3.00000000E-01 -3.00000000E-01 5.00000000E-01
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2.75000000E-01 -2.75000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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2.25000000E-01 -2.25000000E-01 5.00000000E-01
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2.00000000E-01 -2.00000000E-01 5.00000000E-01
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1.75000000E-01 -1.75000000E-01 5.00000000E-01
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1.50000000E-01 -1.50000000E-01 5.00000000E-01
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1.25000000E-01 -1.25000000E-01 5.00000000E-01
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1.00000000E-01 -1.00000000E-01 5.00000000E-01
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7.50000000E-02 -7.50000000E-02 5.00000000E-01
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5.00000000E-02 -5.00000000E-02 5.00000000E-01
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2.50000000E-02 -2.50000000E-02 5.00000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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0.00000000E+00 0.00000000E+00 4.75000000E-01
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0.00000000E+00 0.00000000E+00 4.50000000E-01
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0.00000000E+00 0.00000000E+00 4.25000000E-01
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0.00000000E+00 0.00000000E+00 4.00000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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0.00000000E+00 0.00000000E+00 3.50000000E-01
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0.00000000E+00 0.00000000E+00 3.25000000E-01
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0.00000000E+00 0.00000000E+00 3.00000000E-01
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0.00000000E+00 0.00000000E+00 2.75000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.25000000E-01
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0.00000000E+00 0.00000000E+00 2.00000000E-01
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0.00000000E+00 0.00000000E+00 1.75000000E-01
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0.00000000E+00 0.00000000E+00 1.50000000E-01
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0.00000000E+00 0.00000000E+00 1.25000000E-01
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0.00000000E+00 0.00000000E+00 1.00000000E-01
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0.00000000E+00 0.00000000E+00 7.50000000E-02
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0.00000000E+00 0.00000000E+00 5.00000000E-02
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0.00000000E+00 0.00000000E+00 2.50000000E-02
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptopt1 3
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kptopt2 -3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen1 1.86443462E+01
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kptrlen2 3.00000000E+01
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P mkmem1 64
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P mkmem2 69
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natom 1
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nband1 24
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nband2 24
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nbdbuf1 0
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nbdbuf2 4
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ndtset 2
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ndivsm1 0
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ndivsm2 20
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ngfft 15 15 15
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ngfftdg 20 20 20
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nkpt1 64
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nkpt2 69
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npulayit 15
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nspden 4
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nspinor 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 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 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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|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 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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|
0.000000 0.000000 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 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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|
0.000000 0.000000 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 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
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 0.000000 0.000000
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|
0.000000 0.000000 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 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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0.000000 0.000000 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 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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|
0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 1.000000 1.000000 1.000000
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|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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 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 0.000000 0.000000
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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 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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0.000000 0.000000 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 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawcpxocc 2
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawmixdg 1
|
|
pawspnorb 1
|
|
pawxcdev 2
|
|
prtvol 3
|
|
prtwant1 2
|
|
prtwant2 0
|
|
ptgroupma 15
|
|
rprim -1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
|
|
1.0000000000E+00 -1.0000000000E+00 1.0000000000E+00
|
|
1.0000000000E+00 1.0000000000E+00 -1.0000000000E+00
|
|
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 97
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
symafm 1 -1 1 -1 -1 1 -1 1
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
|
|
0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0
|
|
tolmxf 1.00000000E-06
|
|
tolvrs1 1.00000000E-12
|
|
tolvrs2 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk1 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
|
|
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000
|
|
w90iniprj1 2
|
|
w90iniprj2 1
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
================================================================================
|
|
== 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: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 135, }
|
|
cutoff_energies: {ecut: 10.0, 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)= -2.6910796 2.6910796 2.6910796 G(1)= 0.0000000 0.1857990 0.1857990
|
|
R(2)= 2.6910796 -2.6910796 2.6910796 G(2)= 0.1857990 0.0000000 0.1857990
|
|
R(3)= 2.6910796 2.6910796 -2.6910796 G(3)= 0.1857990 0.1857990 0.0000000
|
|
Unit cell volume ucvol= 7.7954217E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.12071
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.13671
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/tests/Pspdir/Psdj_paw_pbe_std/Fe.xml
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_EOF-10.2/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_EOF-10.2/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 24 bands with npw= 135 for ikpt= 1 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 2 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 3 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 4 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 5 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 6 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 7 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 8 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 9 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 10 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 11 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 12 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 13 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 14 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 15 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 16 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 17 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 18 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 19 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 20 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 21 by node 0
|
|
P newkpt: treating 24 bands with npw= 104 for ikpt= 22 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 23 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 24 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 25 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 26 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 27 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 28 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 29 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 30 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 31 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 32 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 33 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 34 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 35 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 36 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 37 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 38 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 39 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 40 by node 0
|
|
P newkpt: treating 24 bands with npw= 118 for ikpt= 41 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 42 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 43 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 44 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 45 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 46 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 47 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 48 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 49 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 50 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 51 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 52 by node 0
|
|
P newkpt: treating 24 bands with npw= 121 for ikpt= 53 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 54 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 55 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 56 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 57 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 58 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 59 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 60 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 61 by node 0
|
|
P newkpt: treating 24 bands with npw= 116 for ikpt= 62 by node 0
|
|
P newkpt: treating 24 bands with npw= 120 for ikpt= 63 by node 0
|
|
P newkpt: treating 24 bands with npw= 104 for ikpt= 64 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 119.297 119.239
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 40, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -123.24995052263 -1.232E+02 2.482E+01 1.227E+01
|
|
ETOT 2 -124.37743254976 -1.127E+00 5.752E-02 1.285E+00
|
|
ETOT 3 -124.38505995222 -7.627E-03 7.480E-02 2.218E+00
|
|
ETOT 4 -124.36975385250 1.531E-02 2.844E-02 1.192E-01
|
|
ETOT 5 -124.36983468993 -8.084E-05 9.058E-03 7.720E-02
|
|
ETOT 6 -124.36977368074 6.101E-05 2.344E-03 7.116E-02
|
|
ETOT 7 -124.36965204500 1.216E-04 2.325E-04 5.796E-02
|
|
ETOT 8 -124.36949927639 1.528E-04 4.761E-04 1.774E-02
|
|
ETOT 9 -124.36943672916 6.255E-05 7.244E-05 2.292E-03
|
|
ETOT 10 -124.36944627914 -9.550E-06 2.368E-04 2.500E-03
|
|
ETOT 11 -124.36944250537 3.774E-06 6.632E-05 8.909E-04
|
|
ETOT 12 -124.36943986432 2.641E-06 1.107E-04 2.400E-04
|
|
ETOT 13 -124.36943746380 2.401E-06 4.248E-05 7.784E-05
|
|
ETOT 14 -124.36943550856 1.955E-06 4.689E-05 2.312E-05
|
|
ETOT 15 -124.36943499110 5.175E-07 1.995E-05 6.561E-06
|
|
ETOT 16 -124.36943867012 -3.679E-06 1.972E-05 1.526E-05
|
|
ETOT 17 -124.36944309254 -4.422E-06 8.666E-06 4.390E-05
|
|
ETOT 18 -124.36944821139 -5.119E-06 8.421E-06 2.067E-05
|
|
ETOT 19 -124.36945057530 -2.364E-06 3.914E-06 8.263E-05
|
|
ETOT 20 -124.36945047494 1.004E-07 3.279E-06 5.229E-05
|
|
ETOT 21 -124.36944958770 8.872E-07 1.689E-06 3.617E-05
|
|
ETOT 22 -124.36944902684 5.609E-07 1.420E-06 1.648E-05
|
|
ETOT 23 -124.36944629189 2.735E-06 8.884E-07 1.823E-06
|
|
ETOT 24 -124.36944349777 2.794E-06 6.117E-07 4.385E-07
|
|
ETOT 25 -124.36944539343 -1.896E-06 8.505E-07 3.293E-07
|
|
ETOT 26 -124.36944480887 5.846E-07 4.150E-07 2.726E-08
|
|
ETOT 27 -124.36944385756 9.513E-07 8.765E-07 9.822E-09
|
|
ETOT 28 -124.36944428136 -4.238E-07 4.602E-07 2.497E-09
|
|
ETOT 29 -124.36944407834 2.030E-07 8.513E-07 5.678E-10
|
|
ETOT 30 -124.36944400327 7.507E-08 4.557E-07 1.564E-10
|
|
ETOT 31 -124.36944407418 -7.091E-08 8.364E-07 8.416E-11
|
|
ETOT 32 -124.36944405909 1.509E-08 4.477E-07 1.314E-11
|
|
ETOT 33 -124.36944405656 2.526E-09 8.276E-07 3.044E-12
|
|
ETOT 34 -124.36944405066 5.905E-09 4.398E-07 1.669E-13
|
|
|
|
At SCF step 34 nres2 = 1.67E-13 < tolvrs= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.41428070E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.41428070E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.39110879E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.6910796, 2.6910796, 2.6910796, ]
|
|
- [ 2.6910796, -2.6910796, 2.6910796, ]
|
|
- [ 2.6910796, 2.6910796, -2.6910796, ]
|
|
lattice_lengths: [ 4.66109, 4.66109, 4.66109, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.7954217E+01
|
|
convergence: {deltae: 5.905E-09, res2: 1.669E-13, residm: 4.398E-07, diffor: null, }
|
|
etotal : -1.24369444E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.40845035E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.41428070E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.41428070E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.39110879E-03, ]
|
|
pressure_GPa: 4.1382E+01
|
|
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
|
|
|
|
- t05o_DS1_w90.win is a mandatory secondary input
|
|
- t05o_DS1_w90.wout is the output for the library
|
|
- t05o_DS1_w90random.amn contains random projections
|
|
- t05o_DS1_w90.amn contains projections
|
|
- t05o_DS1_w90.mmn contains the overlap
|
|
- t05o_DS1_w90.eig contains the eigenvalues
|
|
|
|
---------------------------------------------------------------
|
|
|
|
mlwfovlp : mlwfovlp_setup done -
|
|
- see t05o_DS1_w90.wout for details.
|
|
|
|
Writing top of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=1:3, ikb=1, ik=1
|
|
|
|
; ( 0.537758 -0.040093 , -0.005237 0.011497 , 0.074902 -0.000459 , )
|
|
; ( -0.000000 -0.000000 , 0.589015 -0.000000 , 0.000016 -0.012587 , )
|
|
; ( -0.005252 -0.039773 , 0.029998 -0.000533 , 0.039944 0.606263 , )
|
|
|
|
Writing bottom of the overlap matrix: M_mn(ikb,ik)
|
|
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
|
|
|
|
; ( 0.010540 -0.028039 , -0.106927 0.124976 , -0.146507 -0.028127 , )
|
|
; ( 0.017832 0.014499 , -0.246620 -0.028341 , 0.151471 0.002899 , )
|
|
; ( 0.011283 -0.023312 , -0.100826 0.147864 , -0.021767 0.092792 , )
|
|
|
|
Writing top of the initial projections matrix: A_mn(ik)
|
|
m=1:3, n=1:3, ik=1
|
|
|
|
; ( 0.223789 0.000000 , 0.127749 -0.000000 , -0.000000 0.003831 , )
|
|
; ( 0.042610 0.000000 , 0.048061 -0.000000 , 0.000000 -0.008447 , )
|
|
; ( 0.003268 -0.011487 , 0.002878 0.064833 , -0.014130 -0.015646 , )
|
|
|
|
Writing bottom of the initial projections matrix: A_mn(ik)
|
|
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
|
|
|
|
; ( -0.026062 0.034119 , 0.017551 0.000621 , -0.004468 0.010953 , )
|
|
; ( 0.036486 0.002043 , -0.017994 -0.000484 , 0.018222 0.001771 , )
|
|
; ( -0.034178 0.023894 , -0.003767 -0.018637 , -0.009275 0.005125 , )
|
|
|
|
mlwfovlp : mlwfovlp_run completed -
|
|
- see t05o_DS1_w90.wout for details.
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.11532 14.442661 0.000000 0.000000 2.467002
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 0.000000 2.467002
|
|
Total magnetization (exact) 0.000000 0.000000 2.434406
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 8.544143393487968
|
|
Compensation charge over fine fft grid = 8.543736369434495
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-2.43674 0.25233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
|
|
0.25233 0.06780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
0.00000 0.00000 -1.82051 0.00000 0.00000 0.19470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.82079 0.00000 0.00000 0.19495 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.82051 0.00000 0.00000 0.19470 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19470 0.00000 0.00000 2.90131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19495 0.00000 0.00000 2.90112 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19470 0.00000 0.00000 2.90131 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22824 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22852 0.00000 0.00000 ...
|
|
-0.00019 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23289 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22852 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01836 0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02372 -0.00000 -0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-2.34149 0.23789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
0.23789 0.07003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 -1.73298 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73301 0.00000 0.00000 0.12976 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73298 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.12969 0.00000 0.00000 2.96411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.12976 0.00000 0.00000 2.96413 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12969 0.00000 0.00000 2.96411 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16568 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16557 0.00000 0.00000 ...
|
|
-0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16144 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16557 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02372 -0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01836 0.00000 0.00000 -0.02372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01836 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00173 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01836 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01836 0.00000 0.00000 -0.02372 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00173 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.99216 -0.07331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.07331 1.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00189 0.00000 ...
|
|
0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00312 0.00000 0.00000 0.00837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00836 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00837 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43201 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.42821 0.00000 0.00000 ...
|
|
-0.00000 -0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.30303 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.42821 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01365 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01365 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00097 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00012 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00011 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00011 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00938 ...
|
|
-0.00001 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00938 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00094 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00520 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00020 0.00000 0.00000 0.00520 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00520 0.00000 -0.00000 0.00028 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00520 0.00000 0.00000 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.01596 ...
|
|
-0.00001 -0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.02729 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.02729 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.01596 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00097 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00011 ...
|
|
-0.00001 -0.00097 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00938 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00938 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 0.00000 -0.00520 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00020 0.00000 -0.00000 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00520 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00520 -0.00000 0.00000 -0.00028 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.01596 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.01596 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02729 ...
|
|
0.00001 0.00094 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02729 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== REAL PART:
|
|
-0.00161 -0.01391 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 ...
|
|
-0.01391 0.04002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00175 0.00000 ...
|
|
-0.00000 -0.00000 0.00027 -0.00000 0.00000 -0.00212 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00028 0.00000 0.00000 -0.00213 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00212 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00212 0.00000 -0.00000 -0.00062 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00213 0.00000 -0.00000 -0.00062 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00212 0.00000 0.00000 -0.00062 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.44284 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.45450 0.00000 0.00000 ...
|
|
-0.00002 -0.00175 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.70387 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.45450 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00000 0.00516 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00023 0.00000 -0.00000 -0.00516 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00516 -0.00000 -0.00000 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00516 0.00000 -0.00000 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01619 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.01619 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 90.670E-11; max= 43.977E-08
|
|
0.0000 0.0000 0.0000 1 6.22640E-08 kpt; spin; max resid(k); each band:
|
|
9.71E-15 1.12E-15 1.27E-15 1.77E-16 1.27E-16 3.05E-16 1.16E-15 1.54E-16
|
|
2.80E-15 5.65E-15 3.48E-17 1.30E-16 9.66E-17 5.35E-15 1.67E-16 6.92E-17
|
|
5.19E-17 9.30E-17 2.04E-16 1.50E-16 6.23E-08 5.67E-09 3.22E-08 5.25E-08
|
|
0.2500 0.0000 0.0000 1 2.75255E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.08E-15 1.53E-15 8.59E-16 2.74E-16 9.31E-16 1.72E-15 6.05E-16
|
|
3.02E-15 8.58E-15 4.00E-15 1.19E-15 1.79E-15 3.98E-15 4.06E-15 8.38E-16
|
|
1.42E-14 6.64E-16 1.49E-15 3.62E-15 2.49E-15 2.75E-14 5.25E-15 1.22E-14
|
|
0.5000 0.0000 0.0000 1 3.50129E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.19E-15 2.03E-15 1.75E-15 5.48E-16 1.71E-15 1.84E-15 7.78E-16
|
|
1.17E-15 3.50E-14 4.44E-15 7.56E-16 1.61E-15 4.43E-15 5.07E-15 6.37E-15
|
|
1.00E-14 1.75E-15 1.85E-15 4.81E-16 1.58E-15 2.14E-14 6.91E-15 8.53E-15
|
|
-0.2500 0.0000 0.0000 1 2.75994E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.08E-15 1.63E-15 8.65E-16 2.35E-16 1.00E-15 1.85E-15 5.57E-16
|
|
2.82E-15 8.75E-15 3.97E-15 1.02E-15 1.85E-15 3.78E-15 4.84E-15 8.16E-16
|
|
1.35E-14 6.81E-16 1.47E-15 3.55E-15 2.75E-15 2.76E-14 5.12E-15 1.23E-14
|
|
0.0000 0.2500 0.0000 1 2.75255E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.08E-15 1.53E-15 8.59E-16 2.74E-16 9.31E-16 1.72E-15 6.05E-16
|
|
3.02E-15 8.58E-15 4.00E-15 1.19E-15 1.79E-15 3.98E-15 4.06E-15 8.38E-16
|
|
1.42E-14 6.64E-16 1.49E-15 3.62E-15 2.49E-15 2.75E-14 5.25E-15 1.22E-14
|
|
0.2500 0.2500 0.0000 1 3.33809E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.26E-15 1.95E-15 1.48E-15 4.75E-16 1.60E-15 2.04E-15 8.63E-16
|
|
3.34E-15 1.66E-15 2.13E-14 3.99E-15 3.07E-14 2.14E-15 8.58E-15 5.53E-15
|
|
1.42E-15 2.18E-15 3.92E-15 1.06E-14 4.97E-15 2.23E-15 3.34E-14 1.61E-14
|
|
0.5000 0.2500 0.0000 1 2.48373E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.51E-15 9.12E-16 2.89E-16 1.87E-15 2.06E-15 9.08E-16
|
|
3.74E-15 4.59E-15 2.40E-14 2.73E-15 2.08E-14 6.67E-15 1.30E-14 2.95E-15
|
|
1.46E-15 3.12E-15 6.25E-15 1.31E-14 3.61E-15 4.59E-15 2.48E-14 2.20E-14
|
|
-0.2500 0.2500 0.0000 1 2.58215E-14 kpt; spin; max resid(k); each band:
|
|
1.14E-14 1.25E-15 1.10E-15 2.92E-16 1.45E-16 1.36E-15 1.22E-15 9.16E-16
|
|
4.24E-15 8.24E-15 4.20E-17 5.96E-15 7.58E-15 1.64E-16 1.61E-15 2.13E-16
|
|
1.80E-14 9.43E-17 9.44E-16 3.14E-15 4.36E-15 2.58E-14 5.90E-15 1.20E-14
|
|
0.0000 0.5000 0.0000 1 3.50128E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.19E-15 2.03E-15 1.75E-15 5.48E-16 1.71E-15 1.84E-15 7.78E-16
|
|
1.17E-15 3.50E-14 4.44E-15 7.56E-16 1.61E-15 4.43E-15 5.07E-15 6.37E-15
|
|
1.00E-14 1.75E-15 1.85E-15 4.81E-16 1.58E-15 2.14E-14 6.91E-15 8.53E-15
|
|
0.2500 0.5000 0.0000 1 2.48373E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.51E-15 9.12E-16 2.89E-16 1.87E-15 2.06E-15 9.08E-16
|
|
3.74E-15 4.59E-15 2.40E-14 2.73E-15 2.08E-14 6.67E-15 1.30E-14 2.95E-15
|
|
1.46E-15 3.12E-15 6.25E-15 1.31E-14 3.61E-15 4.59E-15 2.48E-14 2.20E-14
|
|
0.5000 0.5000 0.0000 1 1.81797E-14 kpt; spin; max resid(k); each band:
|
|
1.16E-14 1.57E-15 1.06E-15 3.86E-16 1.53E-16 2.16E-15 1.04E-15 1.19E-15
|
|
2.50E-15 1.80E-14 7.47E-17 3.20E-16 7.70E-15 1.86E-15 1.61E-17 8.99E-15
|
|
1.08E-14 1.54E-15 1.89E-15 1.03E-17 5.45E-15 1.82E-14 6.59E-15 9.43E-15
|
|
-0.2500 0.5000 0.0000 1 2.63757E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.40E-15 9.36E-16 2.76E-16 1.83E-15 2.20E-15 9.14E-16
|
|
3.78E-15 4.51E-15 2.24E-14 2.53E-15 2.10E-14 7.74E-15 1.11E-14 3.27E-15
|
|
1.37E-15 2.84E-15 4.72E-15 1.31E-14 3.36E-15 3.37E-15 2.64E-14 2.21E-14
|
|
0.0000 -0.2500 0.0000 1 2.75994E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.08E-15 1.63E-15 8.65E-16 2.35E-16 1.00E-15 1.85E-15 5.57E-16
|
|
2.82E-15 8.75E-15 3.97E-15 1.02E-15 1.85E-15 3.78E-15 4.84E-15 8.16E-16
|
|
1.35E-14 6.81E-16 1.47E-15 3.55E-15 2.75E-15 2.76E-14 5.12E-15 1.23E-14
|
|
0.2500 -0.2500 0.0000 1 2.58215E-14 kpt; spin; max resid(k); each band:
|
|
1.14E-14 1.25E-15 1.10E-15 2.92E-16 1.45E-16 1.36E-15 1.22E-15 9.16E-16
|
|
4.24E-15 8.24E-15 4.20E-17 5.96E-15 7.58E-15 1.64E-16 1.61E-15 2.13E-16
|
|
1.80E-14 9.43E-17 9.44E-16 3.14E-15 4.36E-15 2.58E-14 5.90E-15 1.20E-14
|
|
0.5000 -0.2500 0.0000 1 2.63757E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.40E-15 9.36E-16 2.76E-16 1.83E-15 2.20E-15 9.14E-16
|
|
3.78E-15 4.51E-15 2.24E-14 2.53E-15 2.10E-14 7.74E-15 1.11E-14 3.27E-15
|
|
1.37E-15 2.84E-15 4.72E-15 1.31E-14 3.36E-15 3.37E-15 2.64E-14 2.21E-14
|
|
-0.2500 -0.2500 0.0000 1 3.19444E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.27E-15 1.89E-15 1.50E-15 3.84E-16 1.65E-15 2.27E-15 8.14E-16
|
|
3.31E-15 1.49E-15 2.21E-14 3.80E-15 3.19E-14 2.67E-15 7.54E-15 5.48E-15
|
|
1.33E-15 2.10E-15 4.58E-15 1.06E-14 5.12E-15 3.66E-15 3.07E-14 1.57E-14
|
|
0.0000 0.0000 0.2500 1 2.55037E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-14 1.27E-15 1.10E-15 2.94E-16 1.47E-16 1.35E-15 1.22E-15 9.13E-16
|
|
4.00E-15 8.04E-15 4.13E-17 5.80E-15 7.62E-15 1.63E-16 1.59E-15 2.14E-16
|
|
1.78E-14 9.42E-17 9.51E-16 3.18E-15 4.34E-15 2.55E-14 5.89E-15 1.19E-14
|
|
0.2500 0.0000 0.2500 1 2.85504E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.33E-15 1.40E-15 9.30E-16 2.78E-16 1.78E-15 2.21E-15 9.14E-16
|
|
3.55E-15 4.50E-15 2.26E-14 2.43E-15 2.22E-14 7.55E-15 1.06E-14 3.32E-15
|
|
1.39E-15 2.75E-15 4.52E-15 1.22E-14 3.46E-15 4.02E-15 2.86E-14 2.10E-14
|
|
0.5000 0.0000 0.2500 1 3.18700E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.25E-15 1.87E-15 1.49E-15 3.93E-16 1.68E-15 2.29E-15 7.89E-16
|
|
3.03E-15 1.39E-15 2.14E-14 3.89E-15 3.19E-14 2.81E-15 7.55E-15 5.55E-15
|
|
1.44E-15 2.01E-15 4.43E-15 1.13E-14 5.45E-15 3.46E-15 2.97E-14 1.59E-14
|
|
-0.2500 0.0000 0.2500 1 2.74262E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.07E-15 1.63E-15 8.67E-16 2.39E-16 9.95E-16 1.86E-15 5.30E-16
|
|
2.83E-15 8.91E-15 4.07E-15 9.95E-16 1.90E-15 3.74E-15 4.77E-15 8.21E-16
|
|
1.43E-14 6.74E-16 1.57E-15 3.60E-15 2.87E-15 2.74E-14 5.10E-15 1.20E-14
|
|
0.0000 0.2500 0.2500 1 2.85504E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.33E-15 1.40E-15 9.30E-16 2.78E-16 1.78E-15 2.21E-15 9.14E-16
|
|
3.55E-15 4.50E-15 2.26E-14 2.43E-15 2.22E-14 7.55E-15 1.06E-14 3.32E-15
|
|
1.39E-15 2.75E-15 4.52E-15 1.22E-14 3.46E-15 4.02E-15 2.86E-14 2.10E-14
|
|
0.2500 0.2500 0.2500 1 7.50230E-14 kpt; spin; max resid(k); each band:
|
|
9.50E-15 8.72E-17 1.18E-15 5.58E-16 5.56E-17 1.80E-15 2.45E-15 1.80E-15
|
|
1.29E-15 3.96E-15 3.75E-15 1.88E-14 2.47E-14 2.84E-14 5.41E-15 1.88E-15
|
|
5.87E-16 1.72E-15 4.25E-15 1.48E-15 7.64E-15 7.50E-14 2.31E-14 3.62E-14
|
|
0.5000 0.2500 0.2500 1 2.64248E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.50E-15 9.02E-16 2.81E-16 1.88E-15 2.12E-15 9.20E-16
|
|
3.50E-15 4.63E-15 2.22E-14 2.73E-15 2.19E-14 6.61E-15 1.31E-14 2.97E-15
|
|
1.42E-15 3.16E-15 5.98E-15 1.30E-14 3.47E-15 4.81E-15 2.64E-14 1.93E-14
|
|
-0.2500 0.2500 0.2500 1 1.94372E-07 kpt; spin; max resid(k); each band:
|
|
1.29E-14 8.42E-16 1.26E-15 4.86E-16 1.17E-16 1.04E-15 2.41E-15 9.25E-16
|
|
4.02E-15 1.29E-14 4.20E-15 2.75E-16 4.91E-16 4.14E-17 2.07E-15 3.30E-15
|
|
5.15E-15 7.13E-15 4.40E-17 3.10E-15 1.52E-14 1.34E-14 7.73E-15 1.94E-07
|
|
0.0000 0.5000 0.2500 1 3.18700E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.25E-15 1.87E-15 1.49E-15 3.93E-16 1.68E-15 2.29E-15 7.89E-16
|
|
3.03E-15 1.39E-15 2.14E-14 3.89E-15 3.19E-14 2.81E-15 7.55E-15 5.55E-15
|
|
1.44E-15 2.01E-15 4.43E-15 1.13E-14 5.45E-15 3.46E-15 2.97E-14 1.59E-14
|
|
0.2500 0.5000 0.2500 1 2.64248E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.50E-15 9.02E-16 2.81E-16 1.88E-15 2.12E-15 9.20E-16
|
|
3.50E-15 4.63E-15 2.22E-14 2.73E-15 2.19E-14 6.61E-15 1.31E-14 2.97E-15
|
|
1.42E-15 3.16E-15 5.98E-15 1.30E-14 3.47E-15 4.81E-15 2.64E-14 1.93E-14
|
|
0.5000 0.5000 0.2500 1 2.23262E-14 kpt; spin; max resid(k); each band:
|
|
8.52E-15 1.09E-15 1.35E-15 5.48E-16 1.73E-16 1.70E-15 3.83E-15 1.14E-15
|
|
4.23E-15 2.82E-15 9.57E-15 8.69E-16 1.61E-14 4.06E-15 2.18E-17 7.71E-15
|
|
5.02E-15 1.80E-17 6.47E-15 1.92E-14 4.01E-15 2.23E-14 1.56E-15 2.17E-14
|
|
-0.2500 0.5000 0.2500 1 2.60449E-14 kpt; spin; max resid(k); each band:
|
|
7.96E-15 7.78E-16 1.52E-15 1.22E-15 4.48E-16 1.91E-15 2.78E-15 1.36E-15
|
|
2.59E-15 3.45E-15 1.53E-14 4.89E-15 1.45E-14 5.27E-16 7.34E-15 6.09E-15
|
|
5.49E-15 6.17E-16 3.73E-15 1.63E-14 1.77E-15 2.60E-14 2.88E-15 2.07E-14
|
|
0.0000 -0.2500 0.2500 1 2.74262E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.07E-15 1.63E-15 8.67E-16 2.39E-16 9.95E-16 1.86E-15 5.30E-16
|
|
2.83E-15 8.91E-15 4.07E-15 9.95E-16 1.90E-15 3.74E-15 4.77E-15 8.21E-16
|
|
1.43E-14 6.74E-16 1.57E-15 3.60E-15 2.87E-15 2.74E-14 5.10E-15 1.20E-14
|
|
0.2500 -0.2500 0.2500 1 2.02175E-07 kpt; spin; max resid(k); each band:
|
|
1.28E-14 8.42E-16 1.20E-15 4.91E-16 1.17E-16 1.12E-15 2.26E-15 1.03E-15
|
|
4.13E-15 1.29E-14 4.21E-15 2.74E-16 4.86E-16 3.77E-17 2.11E-15 2.87E-15
|
|
6.33E-15 5.96E-15 4.30E-17 3.12E-15 1.46E-14 1.42E-14 5.87E-15 2.02E-07
|
|
0.5000 -0.2500 0.2500 1 2.60449E-14 kpt; spin; max resid(k); each band:
|
|
7.96E-15 7.78E-16 1.52E-15 1.22E-15 4.48E-16 1.91E-15 2.78E-15 1.36E-15
|
|
2.59E-15 3.45E-15 1.53E-14 4.89E-15 1.45E-14 5.27E-16 7.34E-15 6.09E-15
|
|
5.49E-15 6.17E-16 3.73E-15 1.63E-14 1.77E-15 2.60E-14 2.88E-15 2.07E-14
|
|
-0.2500 -0.2500 0.2500 1 4.30420E-12 kpt; spin; max resid(k); each band:
|
|
9.99E-15 6.41E-16 1.16E-15 3.78E-16 2.07E-16 1.54E-15 2.11E-15 3.68E-16
|
|
3.16E-15 1.73E-14 2.47E-15 3.23E-16 4.33E-16 5.97E-17 1.76E-15 4.30E-15
|
|
7.03E-15 5.10E-16 4.52E-17 4.45E-15 3.20E-15 1.72E-14 6.99E-15 4.30E-12
|
|
0.0000 0.0000 0.5000 1 1.90055E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.59E-15 1.06E-15 3.82E-16 1.52E-16 2.11E-15 1.04E-15 1.18E-15
|
|
2.36E-15 1.90E-14 8.42E-17 3.33E-16 7.77E-15 1.87E-15 1.67E-17 9.06E-15
|
|
1.06E-14 1.56E-15 1.90E-15 1.07E-17 5.64E-15 1.89E-14 9.25E-15 9.10E-15
|
|
0.2500 0.0000 0.5000 1 2.60080E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.39E-15 9.29E-16 2.74E-16 1.85E-15 2.22E-15 9.03E-16
|
|
3.59E-15 4.56E-15 2.15E-14 2.57E-15 2.13E-14 7.82E-15 1.13E-14 3.26E-15
|
|
1.31E-15 2.90E-15 4.82E-15 1.32E-14 3.25E-15 3.51E-15 2.60E-14 2.17E-14
|
|
0.5000 0.0000 0.5000 1 2.71656E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.17E-15 2.03E-15 1.75E-15 5.48E-16 1.75E-15 1.86E-15 7.53E-16
|
|
9.51E-16 2.72E-14 4.48E-15 7.81E-16 1.66E-15 4.37E-15 5.04E-15 6.33E-15
|
|
1.03E-14 1.78E-15 1.92E-15 4.78E-16 1.67E-15 1.94E-14 7.02E-15 8.87E-15
|
|
-0.2500 0.0000 0.5000 1 2.44940E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.51E-15 9.10E-16 2.86E-16 1.87E-15 2.09E-15 8.97E-16
|
|
3.57E-15 4.64E-15 2.29E-14 2.82E-15 2.12E-14 6.83E-15 1.32E-14 2.93E-15
|
|
1.39E-15 3.09E-15 6.35E-15 1.32E-14 3.49E-15 4.50E-15 2.45E-14 2.15E-14
|
|
0.0000 0.2500 0.5000 1 2.60080E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.39E-15 9.29E-16 2.74E-16 1.85E-15 2.22E-15 9.03E-16
|
|
3.59E-15 4.56E-15 2.15E-14 2.57E-15 2.13E-14 7.82E-15 1.13E-14 3.26E-15
|
|
1.31E-15 2.90E-15 4.82E-15 1.32E-14 3.25E-15 3.51E-15 2.60E-14 2.17E-14
|
|
0.2500 0.2500 0.5000 1 3.39339E-14 kpt; spin; max resid(k); each band:
|
|
1.08E-14 1.24E-15 1.93E-15 1.46E-15 4.67E-16 1.65E-15 2.08E-15 8.55E-16
|
|
2.86E-15 1.65E-15 2.18E-14 4.24E-15 3.09E-14 2.24E-15 9.42E-15 5.57E-15
|
|
1.50E-15 2.05E-15 3.95E-15 1.17E-14 5.03E-15 2.31E-15 3.39E-14 1.41E-14
|
|
0.5000 0.2500 0.5000 1 2.30633E-14 kpt; spin; max resid(k); each band:
|
|
8.04E-15 7.53E-16 1.81E-15 1.27E-15 5.10E-16 1.91E-15 2.61E-15 1.35E-15
|
|
2.53E-15 3.54E-15 1.40E-14 5.39E-15 1.44E-14 1.01E-15 7.88E-15 6.13E-15
|
|
4.93E-15 6.02E-16 3.89E-15 1.75E-14 1.78E-15 2.10E-14 2.70E-15 2.31E-14
|
|
-0.2500 0.2500 0.5000 1 2.35858E-14 kpt; spin; max resid(k); each band:
|
|
8.44E-15 1.10E-15 1.36E-15 5.49E-16 1.76E-16 1.67E-15 3.79E-15 1.13E-15
|
|
4.17E-15 2.92E-15 9.97E-15 9.43E-16 1.56E-14 4.24E-15 1.63E-17 7.91E-15
|
|
5.32E-15 1.60E-17 6.59E-15 1.86E-14 4.07E-15 2.36E-14 1.09E-15 2.06E-14
|
|
0.0000 0.5000 0.5000 1 2.71656E-14 kpt; spin; max resid(k); each band:
|
|
1.04E-14 1.17E-15 2.03E-15 1.75E-15 5.48E-16 1.75E-15 1.86E-15 7.53E-16
|
|
9.51E-16 2.72E-14 4.48E-15 7.81E-16 1.66E-15 4.37E-15 5.04E-15 6.33E-15
|
|
1.03E-14 1.78E-15 1.92E-15 4.78E-16 1.67E-15 1.94E-14 7.02E-15 8.87E-15
|
|
0.2500 0.5000 0.5000 1 2.30633E-14 kpt; spin; max resid(k); each band:
|
|
8.04E-15 7.53E-16 1.81E-15 1.27E-15 5.10E-16 1.91E-15 2.61E-15 1.35E-15
|
|
2.53E-15 3.54E-15 1.40E-14 5.39E-15 1.44E-14 1.01E-15 7.88E-15 6.13E-15
|
|
4.93E-15 6.02E-16 3.89E-15 1.75E-14 1.78E-15 2.10E-14 2.70E-15 2.31E-14
|
|
0.5000 0.5000 0.5000 1 8.67817E-15 kpt; spin; max resid(k); each band:
|
|
4.70E-15 5.07E-17 1.38E-15 6.03E-16 2.18E-16 1.85E-15 3.96E-15 1.91E-15
|
|
3.63E-15 1.04E-15 4.15E-16 1.52E-15 1.30E-17 2.34E-17 2.61E-17 1.03E-17
|
|
1.16E-17 3.12E-17 1.38E-15 5.20E-15 2.73E-15 7.61E-15 8.68E-15 8.15E-15
|
|
-0.2500 0.5000 0.5000 1 2.31114E-14 kpt; spin; max resid(k); each band:
|
|
7.98E-15 7.63E-16 1.50E-15 1.21E-15 4.56E-16 1.96E-15 2.84E-15 1.34E-15
|
|
2.47E-15 3.53E-15 1.43E-14 4.89E-15 1.52E-14 6.41E-16 7.40E-15 6.08E-15
|
|
4.82E-15 6.14E-16 3.73E-15 1.72E-14 1.78E-15 2.31E-14 2.89E-15 2.15E-14
|
|
0.0000 -0.2500 0.5000 1 2.44940E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.51E-15 9.10E-16 2.86E-16 1.87E-15 2.09E-15 8.97E-16
|
|
3.57E-15 4.64E-15 2.29E-14 2.82E-15 2.12E-14 6.83E-15 1.32E-14 2.93E-15
|
|
1.39E-15 3.09E-15 6.35E-15 1.32E-14 3.49E-15 4.50E-15 2.45E-14 2.15E-14
|
|
0.2500 -0.2500 0.5000 1 2.35858E-14 kpt; spin; max resid(k); each band:
|
|
8.44E-15 1.10E-15 1.36E-15 5.49E-16 1.76E-16 1.67E-15 3.79E-15 1.13E-15
|
|
4.17E-15 2.92E-15 9.97E-15 9.43E-16 1.56E-14 4.24E-15 1.63E-17 7.91E-15
|
|
5.32E-15 1.60E-17 6.59E-15 1.86E-14 4.07E-15 2.36E-14 1.09E-15 2.06E-14
|
|
0.5000 -0.2500 0.5000 1 2.31114E-14 kpt; spin; max resid(k); each band:
|
|
7.98E-15 7.63E-16 1.50E-15 1.21E-15 4.56E-16 1.96E-15 2.84E-15 1.34E-15
|
|
2.47E-15 3.53E-15 1.43E-14 4.89E-15 1.52E-14 6.41E-16 7.40E-15 6.08E-15
|
|
4.82E-15 6.14E-16 3.73E-15 1.72E-14 1.78E-15 2.31E-14 2.89E-15 2.15E-14
|
|
-0.2500 -0.2500 0.5000 1 3.27543E-14 kpt; spin; max resid(k); each band:
|
|
1.08E-14 1.25E-15 1.87E-15 1.48E-15 3.96E-16 1.69E-15 2.30E-15 7.88E-16
|
|
2.90E-15 1.44E-15 2.20E-14 4.10E-15 3.28E-14 2.78E-15 7.89E-15 5.49E-15
|
|
1.47E-15 1.99E-15 4.64E-15 1.17E-14 4.64E-15 3.42E-15 3.04E-14 1.42E-14
|
|
0.0000 0.0000 -0.2500 1 2.57310E-14 kpt; spin; max resid(k); each band:
|
|
1.13E-14 1.27E-15 1.10E-15 2.90E-16 1.40E-16 1.36E-15 1.21E-15 9.20E-16
|
|
4.00E-15 7.92E-15 4.04E-17 5.83E-15 7.63E-15 1.65E-16 1.64E-15 2.04E-16
|
|
1.76E-14 1.01E-16 9.33E-16 3.10E-15 4.23E-15 2.57E-14 5.81E-15 1.19E-14
|
|
0.2500 0.0000 -0.2500 1 2.75131E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.07E-15 1.53E-15 8.60E-16 2.69E-16 9.37E-16 1.72E-15 5.86E-16
|
|
3.03E-15 8.48E-15 4.12E-15 1.24E-15 1.85E-15 3.90E-15 4.06E-15 8.44E-16
|
|
1.48E-14 6.52E-16 1.58E-15 3.55E-15 2.37E-15 2.75E-14 5.14E-15 1.18E-14
|
|
0.5000 0.0000 -0.2500 1 3.26747E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.25E-15 1.93E-15 1.47E-15 4.74E-16 1.63E-15 2.06E-15 8.47E-16
|
|
3.01E-15 1.58E-15 2.19E-14 4.04E-15 3.03E-14 2.28E-15 9.14E-15 5.63E-15
|
|
1.49E-15 2.07E-15 3.77E-15 1.13E-14 5.43E-15 2.11E-15 3.27E-14 1.62E-14
|
|
-0.2500 0.0000 -0.2500 1 2.62023E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.33E-15 1.51E-15 9.06E-16 2.84E-16 1.82E-15 2.08E-15 9.13E-16
|
|
3.48E-15 4.61E-15 2.45E-14 2.64E-15 2.16E-14 6.47E-15 1.26E-14 3.01E-15
|
|
1.45E-15 3.22E-15 5.93E-15 1.22E-14 3.50E-15 4.52E-15 2.62E-14 2.08E-14
|
|
0.0000 0.2500 -0.2500 1 2.75131E-14 kpt; spin; max resid(k); each band:
|
|
1.05E-14 1.07E-15 1.53E-15 8.60E-16 2.69E-16 9.37E-16 1.72E-15 5.86E-16
|
|
3.03E-15 8.48E-15 4.12E-15 1.24E-15 1.85E-15 3.90E-15 4.06E-15 8.44E-16
|
|
1.48E-14 6.52E-16 1.58E-15 3.55E-15 2.37E-15 2.75E-14 5.14E-15 1.18E-14
|
|
0.2500 0.2500 -0.2500 1 7.96356E-09 kpt; spin; max resid(k); each band:
|
|
1.00E-14 6.31E-16 1.47E-15 5.05E-16 2.06E-16 1.45E-15 1.88E-15 3.41E-16
|
|
4.07E-15 1.65E-14 2.04E-15 3.17E-16 3.50E-16 6.22E-17 1.59E-15 5.68E-15
|
|
5.86E-15 4.09E-16 5.17E-17 4.42E-15 1.67E-15 1.41E-14 2.74E-14 7.96E-09
|
|
0.5000 0.2500 -0.2500 1 2.61241E-14 kpt; spin; max resid(k); each band:
|
|
7.99E-15 7.70E-16 1.82E-15 1.28E-15 5.10E-16 1.87E-15 2.54E-15 1.36E-15
|
|
2.70E-15 3.65E-15 1.50E-14 5.40E-15 1.37E-14 8.46E-16 7.83E-15 6.17E-15
|
|
5.65E-15 6.05E-16 4.11E-15 1.63E-14 1.65E-15 2.61E-14 2.72E-15 2.30E-14
|
|
-0.2500 0.2500 -0.2500 1 3.95752E-07 kpt; spin; max resid(k); each band:
|
|
1.28E-14 8.42E-16 1.15E-15 5.09E-16 1.21E-16 1.31E-15 1.87E-15 1.22E-15
|
|
4.19E-15 1.30E-14 4.27E-15 2.87E-16 4.94E-16 4.83E-17 2.11E-15 2.54E-15
|
|
7.86E-15 2.69E-15 4.05E-17 3.09E-15 1.10E-14 1.43E-14 2.53E-14 3.96E-07
|
|
0.0000 0.5000 -0.2500 1 3.26747E-14 kpt; spin; max resid(k); each band:
|
|
1.07E-14 1.25E-15 1.93E-15 1.47E-15 4.74E-16 1.63E-15 2.06E-15 8.47E-16
|
|
3.01E-15 1.58E-15 2.19E-14 4.04E-15 3.03E-14 2.28E-15 9.14E-15 5.63E-15
|
|
1.49E-15 2.07E-15 3.77E-15 1.13E-14 5.43E-15 2.11E-15 3.27E-14 1.62E-14
|
|
0.2500 0.5000 -0.2500 1 2.61241E-14 kpt; spin; max resid(k); each band:
|
|
7.99E-15 7.70E-16 1.82E-15 1.28E-15 5.10E-16 1.87E-15 2.54E-15 1.36E-15
|
|
2.70E-15 3.65E-15 1.50E-14 5.40E-15 1.37E-14 8.46E-16 7.83E-15 6.17E-15
|
|
5.65E-15 6.05E-16 4.11E-15 1.63E-14 1.65E-15 2.61E-14 2.72E-15 2.30E-14
|
|
0.5000 0.5000 -0.2500 1 2.23659E-14 kpt; spin; max resid(k); each band:
|
|
8.50E-15 1.09E-15 1.35E-15 5.44E-16 1.83E-16 1.71E-15 3.82E-15 1.13E-15
|
|
4.25E-15 3.07E-15 9.56E-15 9.70E-16 1.60E-14 4.04E-15 1.87E-17 7.72E-15
|
|
5.05E-15 2.21E-17 6.64E-15 1.90E-14 3.92E-15 2.24E-14 1.59E-15 1.97E-14
|
|
-0.2500 0.5000 -0.2500 1 2.77202E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.39E-15 9.25E-16 2.76E-16 1.84E-15 2.25E-15 9.20E-16
|
|
3.53E-15 4.53E-15 2.11E-14 2.50E-15 2.23E-14 7.71E-15 1.10E-14 3.30E-15
|
|
1.36E-15 2.91E-15 4.62E-15 1.29E-14 3.55E-15 3.36E-15 2.77E-14 1.99E-14
|
|
0.0000 -0.2500 -0.2500 1 2.62023E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.33E-15 1.51E-15 9.06E-16 2.84E-16 1.82E-15 2.08E-15 9.13E-16
|
|
3.48E-15 4.61E-15 2.45E-14 2.64E-15 2.16E-14 6.47E-15 1.26E-14 3.01E-15
|
|
1.45E-15 3.22E-15 5.93E-15 1.22E-14 3.50E-15 4.52E-15 2.62E-14 2.08E-14
|
|
0.2500 -0.2500 -0.2500 1 4.39774E-07 kpt; spin; max resid(k); each band:
|
|
1.28E-14 8.42E-16 1.14E-15 5.10E-16 1.21E-16 1.31E-15 1.85E-15 1.22E-15
|
|
4.20E-15 1.30E-14 4.28E-15 2.87E-16 4.95E-16 4.88E-17 2.11E-15 2.54E-15
|
|
7.92E-15 2.44E-15 4.06E-17 3.09E-15 1.13E-14 1.41E-14 2.01E-14 4.40E-07
|
|
0.5000 -0.2500 -0.2500 1 2.77202E-14 kpt; spin; max resid(k); each band:
|
|
1.15E-14 1.32E-15 1.39E-15 9.25E-16 2.76E-16 1.84E-15 2.25E-15 9.20E-16
|
|
3.53E-15 4.53E-15 2.11E-14 2.50E-15 2.23E-14 7.71E-15 1.10E-14 3.30E-15
|
|
1.36E-15 2.91E-15 4.62E-15 1.29E-14 3.55E-15 3.36E-15 2.77E-14 1.99E-14
|
|
-0.2500 -0.2500 -0.2500 1 7.70298E-14 kpt; spin; max resid(k); each band:
|
|
9.50E-15 8.78E-17 1.18E-15 5.59E-16 5.50E-17 1.80E-15 2.45E-15 1.80E-15
|
|
1.21E-15 3.95E-15 3.78E-15 1.87E-14 2.40E-14 2.97E-14 5.41E-15 1.89E-15
|
|
5.87E-16 1.69E-15 4.05E-15 1.69E-15 7.37E-15 7.70E-14 1.67E-14 3.88E-14
|
|
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
|
|
prteigrs : about to open file t05o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.34085 Average Vxc (hartree)= -0.46370
|
|
Eigenvalues (hartree) for nkpt= 64 k points:
|
|
kpt# 1, nband= 24, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.91127 -2.80615 -1.67743 -1.66100 -1.63396 -1.56093 -1.54433 -1.53103
|
|
0.01813 0.02910 0.24140 0.24280 0.24356 0.29071 0.29112 0.32321
|
|
0.32378 0.32512 0.39314 0.39348 1.22318 1.22325 1.22352 1.22637
|
|
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 1.00000 1.00000 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# 2, nband= 24, wtk= 0.01563, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10076 0.11513 0.22760 0.24126 0.28688 0.29093 0.29670 0.30448
|
|
0.31431 0.37675 0.38497 0.39975 0.89788 0.92791 1.09334 1.10120
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 3, nband= 24, wtk= 0.01563, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68088 -1.66375 -1.63621 -1.56595 -1.54924 -1.53289
|
|
0.15194 0.20496 0.20754 0.28038 0.29413 0.30041 0.34134 0.34212
|
|
0.35077 0.39180 0.40519 0.43509 0.59149 0.65028 0.98880 0.99442
|
|
occupation numbers for kpt# 3
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.24071 0.03584
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 4, nband= 24, wtk= 0.01563, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10076 0.11513 0.22760 0.24126 0.28688 0.29093 0.29670 0.30448
|
|
0.31431 0.37675 0.38497 0.39975 0.89788 0.92791 1.09334 1.10120
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 5, nband= 24, wtk= 0.01563, kpt= 0.0000 0.2500 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10076 0.11513 0.22760 0.24126 0.28688 0.29093 0.29670 0.30448
|
|
0.31431 0.37675 0.38497 0.39975 0.89788 0.92791 1.09334 1.10120
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 6, nband= 24, wtk= 0.01563, kpt= 0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67936 -1.66344 -1.63537 -1.56439 -1.54882 -1.53250
|
|
0.18241 0.21001 0.22655 0.23197 0.27764 0.29208 0.29475 0.30727
|
|
0.38843 0.40647 0.41046 0.48015 0.72565 0.75695 0.76497 0.79039
|
|
occupation numbers for kpt# 6
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 7, nband= 24, wtk= 0.01563, kpt= 0.5000 0.2500 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22655 0.23178 0.27750 0.29145 0.29550 0.30730
|
|
0.38819 0.40688 0.41019 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 7
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 8, nband= 24, wtk= 0.01563, kpt= -0.2500 0.2500 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67595 -1.65854 -1.63275 -1.56076 -1.54275 -1.53016
|
|
0.10083 0.11509 0.22749 0.24144 0.28678 0.29058 0.29705 0.30459
|
|
0.31405 0.37702 0.38459 0.40003 0.89796 0.92782 1.09358 1.10101
|
|
occupation numbers for kpt# 8
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 9, nband= 24, wtk= 0.01563, kpt= 0.0000 0.5000 0.0000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68088 -1.66375 -1.63621 -1.56595 -1.54924 -1.53289
|
|
0.15194 0.20496 0.20754 0.28038 0.29413 0.30041 0.34134 0.34212
|
|
0.35077 0.39180 0.40519 0.43509 0.59149 0.65028 0.98880 0.99442
|
|
occupation numbers for kpt# 9
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.24071 0.03584
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 10, nband= 24, wtk= 0.01563, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22655 0.23178 0.27750 0.29145 0.29550 0.30730
|
|
0.38819 0.40688 0.41019 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 10
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 11, nband= 24, wtk= 0.01563, kpt= 0.5000 0.5000 0.0000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68134 -1.66277 -1.63677 -1.56699 -1.54710 -1.53396
|
|
0.15215 0.20472 0.20743 0.28024 0.29413 0.30079 0.34104 0.34198
|
|
0.35099 0.39145 0.40558 0.43517 0.59174 0.65005 0.98903 0.99425
|
|
occupation numbers for kpt# 11
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.39016 0.05495
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 12, nband= 24, wtk= 0.01563, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22655 0.23178 0.27750 0.29145 0.29550 0.30730
|
|
0.38819 0.40688 0.41019 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 12
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 13, nband= 24, wtk= 0.01563, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10076 0.11513 0.22760 0.24126 0.28688 0.29093 0.29670 0.30448
|
|
0.31431 0.37675 0.38497 0.39975 0.89788 0.92791 1.09334 1.10120
|
|
occupation numbers for kpt# 13
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 14, nband= 24, wtk= 0.01563, kpt= 0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.90982 -2.80455 -1.67595 -1.65854 -1.63275 -1.56076 -1.54275 -1.53016
|
|
0.10083 0.11509 0.22749 0.24144 0.28678 0.29058 0.29705 0.30459
|
|
0.31405 0.37702 0.38459 0.40003 0.89796 0.92782 1.09358 1.10101
|
|
occupation numbers for kpt# 14
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 15, nband= 24, wtk= 0.01563, kpt= 0.5000 -0.2500 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22655 0.23178 0.27750 0.29145 0.29550 0.30730
|
|
0.38819 0.40688 0.41019 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 15
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 16, nband= 24, wtk= 0.01563, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67936 -1.66344 -1.63537 -1.56439 -1.54882 -1.53250
|
|
0.18241 0.21001 0.22655 0.23197 0.27764 0.29208 0.29475 0.30727
|
|
0.38843 0.40647 0.41046 0.48015 0.72565 0.75695 0.76497 0.79039
|
|
occupation numbers for kpt# 16
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 17, nband= 24, wtk= 0.01563, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67595 -1.65853 -1.63275 -1.56076 -1.54275 -1.53016
|
|
0.10078 0.11512 0.22742 0.24150 0.28679 0.29062 0.29705 0.30467
|
|
0.31400 0.37697 0.38458 0.40002 0.89791 0.92788 1.09343 1.10116
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 18, nband= 24, wtk= 0.01563, kpt= 0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18249 0.21008 0.22654 0.23175 0.27755 0.29143 0.29552 0.30730
|
|
0.38821 0.40688 0.41024 0.48021 0.72565 0.75696 0.76492 0.79041
|
|
occupation numbers for kpt# 18
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 19, nband= 24, wtk= 0.01563, kpt= 0.5000 0.0000 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18239 0.21005 0.22657 0.23200 0.27759 0.29210 0.29473 0.30727
|
|
0.38842 0.40646 0.41041 0.48021 0.72578 0.75681 0.76486 0.79052
|
|
occupation numbers for kpt# 19
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 20, nband= 24, wtk= 0.01563, kpt= -0.2500 0.0000 0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10081 0.11510 0.22767 0.24121 0.28687 0.29089 0.29669 0.30440
|
|
0.31435 0.37680 0.38498 0.39975 0.89794 0.92786 1.09348 1.10104
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 21, nband= 24, wtk= 0.01563, kpt= 0.0000 0.2500 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18249 0.21008 0.22654 0.23175 0.27755 0.29143 0.29552 0.30730
|
|
0.38821 0.40688 0.41024 0.48021 0.72565 0.75696 0.76492 0.79041
|
|
occupation numbers for kpt# 21
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 22, nband= 24, wtk= 0.01563, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.90828 -2.80286 -1.67396 -1.65808 -1.63231 -1.55948 -1.54345 -1.53057
|
|
0.21548 0.21605 0.21613 0.27487 0.27502 0.27507 0.30593 0.30600
|
|
0.41081 0.41112 0.63803 0.63936 0.64061 0.67985 0.68064 0.68163
|
|
occupation numbers for kpt# 22
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 23, nband= 24, wtk= 0.01563, kpt= 0.5000 0.2500 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67998 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18262 0.21007 0.22644 0.23173 0.27758 0.29142 0.29549 0.30729
|
|
0.38822 0.40689 0.41018 0.48027 0.72568 0.75703 0.76490 0.79035
|
|
occupation numbers for kpt# 23
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 24, nband= 24, wtk= 0.01563, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67943 -1.66233 -1.63704 -1.56423 -1.54679 -1.53493
|
|
0.15795 0.18285 0.22395 0.26265 0.26312 0.28779 0.30742 0.33618
|
|
0.34125 0.34210 0.37464 0.42681 0.94314 0.94349 0.96162 0.97466
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.28132 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 25, nband= 24, wtk= 0.01563, kpt= 0.0000 0.5000 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18239 0.21005 0.22657 0.23200 0.27759 0.29210 0.29473 0.30727
|
|
0.38842 0.40646 0.41041 0.48021 0.72578 0.75681 0.76486 0.79052
|
|
occupation numbers for kpt# 25
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 26, nband= 24, wtk= 0.01563, kpt= 0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67998 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18262 0.21007 0.22644 0.23173 0.27758 0.29142 0.29549 0.30729
|
|
0.38822 0.40689 0.41018 0.48027 0.72568 0.75703 0.76490 0.79035
|
|
occupation numbers for kpt# 26
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 27, nband= 24, wtk= 0.01563, kpt= 0.5000 0.5000 0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68052 -1.66476 -1.63719 -1.56618 -1.54968 -1.53505
|
|
0.17808 0.19980 0.24377 0.26202 0.26443 0.28321 0.33644 0.34050
|
|
0.36526 0.42976 0.51256 0.55544 0.60999 0.65635 0.82501 0.85217
|
|
occupation numbers for kpt# 27
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.68559
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 28, nband= 24, wtk= 0.01563, kpt= -0.2500 0.5000 0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17809 0.19975 0.24398 0.26214 0.26416 0.28300 0.33634 0.34069
|
|
0.36555 0.42966 0.51272 0.55515 0.60972 0.65663 0.82518 0.85202
|
|
occupation numbers for kpt# 28
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.58865
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 29, nband= 24, wtk= 0.01563, kpt= 0.0000 -0.2500 0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10081 0.11510 0.22767 0.24121 0.28687 0.29089 0.29669 0.30440
|
|
0.31435 0.37680 0.38498 0.39975 0.89794 0.92786 1.09348 1.10104
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 30, nband= 24, wtk= 0.01563, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67943 -1.66233 -1.63704 -1.56423 -1.54679 -1.53493
|
|
0.15795 0.18285 0.22395 0.26265 0.26312 0.28779 0.30742 0.33618
|
|
0.34125 0.34210 0.37464 0.42681 0.94314 0.94349 0.96162 0.97469
|
|
occupation numbers for kpt# 30
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.28132 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 31, nband= 24, wtk= 0.01563, kpt= 0.5000 -0.2500 0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17809 0.19975 0.24398 0.26214 0.26416 0.28300 0.33634 0.34069
|
|
0.36555 0.42966 0.51272 0.55515 0.60972 0.65663 0.82518 0.85202
|
|
occupation numbers for kpt# 31
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.58865
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 32, nband= 24, wtk= 0.01563, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67846 -1.66429 -1.63591 -1.56321 -1.54920 -1.53367
|
|
0.15792 0.18281 0.22401 0.26157 0.26386 0.28843 0.30742 0.33523
|
|
0.34179 0.34259 0.37445 0.42660 0.94061 0.94661 0.96165 0.97156
|
|
occupation numbers for kpt# 32
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.09059 0.00667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 33, nband= 24, wtk= 0.01563, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68134 -1.66277 -1.63677 -1.56699 -1.54711 -1.53396
|
|
0.15208 0.20482 0.20736 0.28032 0.29413 0.30080 0.34105 0.34215
|
|
0.35082 0.39146 0.40556 0.43516 0.59160 0.65017 0.98891 0.99438
|
|
occupation numbers for kpt# 33
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.38800 0.03204
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 34, nband= 24, wtk= 0.01563, kpt= 0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22656 0.23178 0.27750 0.29144 0.29551 0.30730
|
|
0.38819 0.40688 0.41018 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 34
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 35, nband= 24, wtk= 0.01563, kpt= 0.5000 0.0000 0.5000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68089 -1.66375 -1.63621 -1.56595 -1.54924 -1.53289
|
|
0.15201 0.20486 0.20761 0.28030 0.29414 0.30040 0.34134 0.34194
|
|
0.35095 0.39179 0.40520 0.43510 0.59163 0.65016 0.98892 0.99428
|
|
occupation numbers for kpt# 35
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.24247 0.06086
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 36, nband= 24, wtk= 0.01563, kpt= -0.2500 0.0000 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22656 0.23178 0.27750 0.29144 0.29551 0.30730
|
|
0.38819 0.40688 0.41018 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 36
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 37, nband= 24, wtk= 0.01563, kpt= 0.0000 0.2500 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22656 0.23178 0.27750 0.29144 0.29551 0.30730
|
|
0.38819 0.40688 0.41018 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 37
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 38, nband= 24, wtk= 0.01563, kpt= 0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18254 0.20999 0.22645 0.23195 0.27767 0.29207 0.29472 0.30725
|
|
0.38845 0.40647 0.41040 0.48021 0.72568 0.75703 0.76494 0.79032
|
|
occupation numbers for kpt# 38
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 39, nband= 24, wtk= 0.01563, kpt= 0.5000 0.2500 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17810 0.19973 0.24396 0.26218 0.26420 0.28305 0.33633 0.34064
|
|
0.36549 0.42966 0.51251 0.55535 0.60993 0.65645 0.82510 0.85211
|
|
occupation numbers for kpt# 39
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.61454
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 40, nband= 24, wtk= 0.01563, kpt= -0.2500 0.2500 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68052 -1.66475 -1.63719 -1.56618 -1.54968 -1.53505
|
|
0.17807 0.19982 0.24379 0.26198 0.26440 0.28316 0.33644 0.34055
|
|
0.36532 0.42976 0.51277 0.55525 0.60978 0.65654 0.82509 0.85207
|
|
occupation numbers for kpt# 40
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.65960
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 41, nband= 24, wtk= 0.01563, kpt= 0.0000 0.5000 0.5000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68089 -1.66375 -1.63621 -1.56595 -1.54924 -1.53289
|
|
0.15201 0.20486 0.20761 0.28030 0.29414 0.30040 0.34134 0.34194
|
|
0.35095 0.39179 0.40520 0.43510 0.59163 0.65016 0.98892 0.99428
|
|
occupation numbers for kpt# 41
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.24247 0.06086
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 42, nband= 24, wtk= 0.01563, kpt= 0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17810 0.19973 0.24396 0.26218 0.26420 0.28305 0.33633 0.34064
|
|
0.36549 0.42966 0.51251 0.55535 0.60993 0.65645 0.82510 0.85211
|
|
occupation numbers for kpt# 42
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.61454
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 43, nband= 24, wtk= 0.01563, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-2.90646 -2.80092 -1.68632 -1.67023 -1.64394 -1.57140 -1.55517 -1.54215
|
|
0.15561 0.15570 0.22472 0.22499 0.32862 0.33034 0.33119 0.42141
|
|
0.42253 0.42402 0.67877 0.68156 0.68680 0.69760 0.70047 0.70274
|
|
occupation numbers for kpt# 43
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 44, nband= 24, wtk= 0.01563, kpt= -0.2500 0.5000 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17810 0.19973 0.24396 0.26218 0.26420 0.28305 0.33633 0.34064
|
|
0.36549 0.42966 0.51251 0.55535 0.60993 0.65645 0.82510 0.85211
|
|
occupation numbers for kpt# 44
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.61454
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 45, nband= 24, wtk= 0.01563, kpt= 0.0000 -0.2500 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18247 0.21012 0.22656 0.23178 0.27750 0.29144 0.29551 0.30730
|
|
0.38819 0.40688 0.41018 0.48028 0.72578 0.75681 0.76481 0.79055
|
|
occupation numbers for kpt# 45
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 46, nband= 24, wtk= 0.01563, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68052 -1.66475 -1.63719 -1.56618 -1.54968 -1.53505
|
|
0.17807 0.19982 0.24379 0.26198 0.26440 0.28316 0.33644 0.34055
|
|
0.36532 0.42976 0.51277 0.55525 0.60978 0.65654 0.82509 0.85207
|
|
occupation numbers for kpt# 46
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.65960
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 47, nband= 24, wtk= 0.01563, kpt= 0.5000 -0.2500 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17810 0.19973 0.24396 0.26218 0.26420 0.28305 0.33633 0.34064
|
|
0.36549 0.42966 0.51251 0.55535 0.60993 0.65645 0.82510 0.85211
|
|
occupation numbers for kpt# 47
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.61454
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 48, nband= 24, wtk= 0.01563, kpt= -0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18254 0.20999 0.22645 0.23195 0.27767 0.29207 0.29472 0.30725
|
|
0.38845 0.40647 0.41040 0.48021 0.72568 0.75703 0.76494 0.79032
|
|
occupation numbers for kpt# 48
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 49, nband= 24, wtk= 0.01563, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67595 -1.65853 -1.63275 -1.56076 -1.54275 -1.53016
|
|
0.10078 0.11512 0.22742 0.24150 0.28679 0.29062 0.29705 0.30467
|
|
0.31400 0.37697 0.38458 0.40002 0.89791 0.92788 1.09343 1.10116
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 50, nband= 24, wtk= 0.01563, kpt= 0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10081 0.11510 0.22767 0.24121 0.28687 0.29089 0.29669 0.30440
|
|
0.31435 0.37680 0.38498 0.39975 0.89794 0.92786 1.09348 1.10104
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 51, nband= 24, wtk= 0.01563, kpt= 0.5000 0.0000 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18239 0.21005 0.22657 0.23200 0.27759 0.29210 0.29473 0.30727
|
|
0.38842 0.40646 0.41041 0.48021 0.72578 0.75681 0.76486 0.79052
|
|
occupation numbers for kpt# 51
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 52, nband= 24, wtk= 0.01563, kpt= -0.2500 0.0000 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18249 0.21008 0.22654 0.23175 0.27755 0.29143 0.29552 0.30730
|
|
0.38821 0.40688 0.41024 0.48021 0.72565 0.75696 0.76492 0.79041
|
|
occupation numbers for kpt# 52
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 53, nband= 24, wtk= 0.01563, kpt= 0.0000 0.2500 -0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67558 -1.65931 -1.63230 -1.56018 -1.54405 -1.52948
|
|
0.10081 0.11510 0.22767 0.24121 0.28687 0.29089 0.29669 0.30440
|
|
0.31435 0.37680 0.38498 0.39975 0.89794 0.92786 1.09348 1.10104
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 54, nband= 24, wtk= 0.01563, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67846 -1.66429 -1.63591 -1.56321 -1.54920 -1.53367
|
|
0.15792 0.18281 0.22401 0.26157 0.26386 0.28843 0.30742 0.33523
|
|
0.34179 0.34259 0.37445 0.42660 0.94061 0.94661 0.96165 0.97156
|
|
occupation numbers for kpt# 54
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.09059 0.00667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 55, nband= 24, wtk= 0.01563, kpt= 0.5000 0.2500 -0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17809 0.19975 0.24398 0.26214 0.26416 0.28300 0.33634 0.34069
|
|
0.36555 0.42966 0.51272 0.55515 0.60972 0.65663 0.82518 0.85202
|
|
occupation numbers for kpt# 55
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.58865
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 56, nband= 24, wtk= 0.01563, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67943 -1.66233 -1.63704 -1.56423 -1.54679 -1.53493
|
|
0.15795 0.18285 0.22395 0.26265 0.26312 0.28779 0.30742 0.33618
|
|
0.34125 0.34210 0.37464 0.42681 0.94314 0.94349 0.96162 0.97475
|
|
occupation numbers for kpt# 56
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.28132 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 57, nband= 24, wtk= 0.01563, kpt= 0.0000 0.5000 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67937 -1.66344 -1.63537 -1.56438 -1.54882 -1.53250
|
|
0.18239 0.21005 0.22657 0.23200 0.27759 0.29210 0.29473 0.30727
|
|
0.38842 0.40646 0.41041 0.48021 0.72578 0.75681 0.76486 0.79052
|
|
occupation numbers for kpt# 57
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 58, nband= 24, wtk= 0.01563, kpt= 0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68103 -1.66378 -1.63771 -1.56624 -1.54947 -1.53515
|
|
0.17809 0.19975 0.24398 0.26214 0.26416 0.28300 0.33634 0.34069
|
|
0.36555 0.42966 0.51272 0.55515 0.60972 0.65663 0.82518 0.85202
|
|
occupation numbers for kpt# 58
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.58865
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 59, nband= 24, wtk= 0.01563, kpt= 0.5000 0.5000 -0.2500 (reduced coord)
|
|
-2.90745 -2.80197 -1.68052 -1.66476 -1.63719 -1.56618 -1.54968 -1.53505
|
|
0.17808 0.19980 0.24377 0.26202 0.26443 0.28321 0.33644 0.34050
|
|
0.36526 0.42976 0.51256 0.55544 0.60999 0.65635 0.82501 0.85217
|
|
occupation numbers for kpt# 59
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.68559
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 60, nband= 24, wtk= 0.01563, kpt= -0.2500 0.5000 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67998 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18262 0.21007 0.22644 0.23173 0.27758 0.29142 0.29549 0.30729
|
|
0.38822 0.40689 0.41018 0.48027 0.72568 0.75703 0.76490 0.79035
|
|
occupation numbers for kpt# 60
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 61, nband= 24, wtk= 0.01563, kpt= 0.0000 -0.2500 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67997 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18249 0.21008 0.22654 0.23175 0.27755 0.29143 0.29552 0.30730
|
|
0.38821 0.40688 0.41024 0.48021 0.72565 0.75696 0.76492 0.79041
|
|
occupation numbers for kpt# 61
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 62, nband= 24, wtk= 0.01563, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67943 -1.66233 -1.63704 -1.56423 -1.54679 -1.53493
|
|
0.15795 0.18285 0.22395 0.26265 0.26312 0.28779 0.30742 0.33618
|
|
0.34125 0.34210 0.37464 0.42681 0.94314 0.94349 0.96162 0.97473
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.28132 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 63, nband= 24, wtk= 0.01563, kpt= 0.5000 -0.2500 -0.2500 (reduced coord)
|
|
-2.90848 -2.80309 -1.67998 -1.66219 -1.63606 -1.56518 -1.54716 -1.53330
|
|
0.18262 0.21007 0.22644 0.23173 0.27758 0.29142 0.29549 0.30729
|
|
0.38822 0.40689 0.41018 0.48027 0.72568 0.75703 0.76490 0.79035
|
|
occupation numbers for kpt# 63
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
kpt# 64, nband= 24, wtk= 0.01563, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
|
|
-2.90828 -2.80286 -1.67396 -1.65808 -1.63231 -1.55948 -1.54345 -1.53057
|
|
0.21548 0.21605 0.21613 0.27487 0.27502 0.27507 0.30593 0.30600
|
|
0.41081 0.41112 0.63803 0.63936 0.64061 0.67985 0.68064 0.68163
|
|
occupation numbers for kpt# 64
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.5378E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4607E+00 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= 3.5164E-02 at reduced coord. 0.5000 0.0000 0.5000
|
|
)Next minimum= 3.5164E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
Integrated= 1.6000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.0758E-03 at reduced coord. 0.1000 0.9000 0.8000
|
|
)Next maximum= 1.0758E-03 at reduced coord. 0.9000 0.1000 0.2000
|
|
) Minimum= -1.0758E-03 at reduced coord. 0.1000 0.3000 0.2000
|
|
)Next minimum= -1.0758E-03 at reduced coord. 0.9000 0.7000 0.8000
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.0758E-03 at reduced coord. 0.9000 0.1000 0.8000
|
|
)Next maximum= 1.0758E-03 at reduced coord. 0.1000 0.9000 0.2000
|
|
) Minimum= -1.0758E-03 at reduced coord. 0.3000 0.1000 0.2000
|
|
)Next minimum= -1.0758E-03 at reduced coord. 0.7000 0.9000 0.8000
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 4.5997E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 4.3558E-01 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= -3.1835E-03 at reduced coord. 0.7500 0.2500 0.5000
|
|
)Next minimum= -3.1835E-03 at reduced coord. 0.2500 0.7500 0.5000
|
|
Integrated= 2.4344E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 4.5997E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 4.3558E-01 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= 1.4563E-05 at reduced coord. 0.0000 0.4500 0.4000
|
|
)Next minimum= 1.4563E-05 at reduced coord. 0.4000 0.9500 0.4000
|
|
Integrated= 2.5233E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.7208E-01 at reduced coord. 0.0000 0.7000 0.7000
|
|
)Next maximum= 2.7208E-01 at reduced coord. 0.7000 0.0000 0.7000
|
|
) Minimum= 3.9026E-04 at reduced coord. 0.0000 0.4500 0.4000
|
|
)Next minimum= 3.9026E-04 at reduced coord. 0.4000 0.9500 0.4000
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25511999895668E+01
|
|
hartree : 2.39557309830673E+01
|
|
xc : -3.46287865128634E+00
|
|
Ewald energy : -8.65492581278557E+01
|
|
psp_core : 6.37909129520393E+00
|
|
local_psp : -6.57248503782986E+01
|
|
spherical_terms : -1.15183767813194E+01
|
|
internal : -1.24369341670922E+02
|
|
'-kT*entropy' : -1.01306924994725E-04
|
|
total_energy : -1.24369442977847E+02
|
|
total_energy_eV : -3.38426465332458E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.33230466065185E+01
|
|
Ewald energy : -8.65492581278557E+01
|
|
psp_core : 6.37909129520393E+00
|
|
xc_dc : -2.29095141865456E+01
|
|
spherical_terms : -7.96661511801767E+00
|
|
internal : -1.24369342743734E+02
|
|
'-kT*entropy' : -1.01306924994725E-04
|
|
total_energy_dc : -1.24369444050659E+02
|
|
total_energy_dc_eV : -3.38426468251727E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.41428070E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.41428070E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.39110879E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.1382E+01 GPa]
|
|
- sigma(1 1)= -4.16095679E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.16095679E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.09278267E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 69, mband: 24, nsppol: 1, nspinor: 2, nspden: 4, mpw: 135, }
|
|
cutoff_energies: {ecut: 10.0, 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: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
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)= -2.6910796 2.6910796 2.6910796 G(1)= 0.0000000 0.1857990 0.1857990
|
|
R(2)= 2.6910796 -2.6910796 2.6910796 G(2)= 0.1857990 0.0000000 0.1857990
|
|
R(3)= 2.6910796 2.6910796 -2.6910796 G(3)= 0.1857990 0.1857990 0.0000000
|
|
Unit cell volume ucvol= 7.7954217E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.12071
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 20.000 => boxcut(ratio)= 2.13671
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t05o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 135, make ikpt,npw= 1 135
|
|
- newkpt: read input wf with ikpt,npw= 2 135, make ikpt,npw= 2 135
|
|
- newkpt: read input wf with ikpt,npw= 3 135, make ikpt,npw= 3 135
|
|
- newkpt: read input wf with ikpt,npw= 4 135, make ikpt,npw= 4 135
|
|
- newkpt: read input wf with ikpt,npw= 5 127, make ikpt,npw= 5 127
|
|
- newkpt: read input wf with ikpt,npw= 6 120, make ikpt,npw= 6 120
|
|
- newkpt: read input wf with ikpt,npw= 7 120, make ikpt,npw= 7 120
|
|
- newkpt: read input wf with ikpt,npw= 8 120, make ikpt,npw= 8 120
|
|
- newkpt: read input wf with ikpt,npw= 9 120, make ikpt,npw= 9 120
|
|
- newkpt: read input wf with ikpt,npw= 10 112, make ikpt,npw= 10 112
|
|
- newkpt: read input wf with ikpt,npw= 11 112, make ikpt,npw= 11 112
|
|
- newkpt: read input wf with ikpt,npw= 12 112, make ikpt,npw= 12 112
|
|
- newkpt: read input wf with ikpt,npw= 13 112, make ikpt,npw= 13 112
|
|
- newkpt: read input wf with ikpt,npw= 14 116, make ikpt,npw= 14 116
|
|
- newkpt: read input wf with ikpt,npw= 15 116, make ikpt,npw= 15 116
|
|
- newkpt: read input wf with ikpt,npw= 16 116, make ikpt,npw= 16 116
|
|
- newkpt: read input wf with ikpt,npw= 17 116, make ikpt,npw= 17 116
|
|
- newkpt: read input wf with ikpt,npw= 18 112, make ikpt,npw= 18 112
|
|
- newkpt: read input wf with ikpt,npw= 19 116, make ikpt,npw= 19 116
|
|
- newkpt: read input wf with ikpt,npw= 20 116, make ikpt,npw= 20 116
|
|
- newkpt: read input wf with ikpt,npw= 21 112, make ikpt,npw= 21 112
|
|
- newkpt: read input wf with ikpt,npw= 22 116, make ikpt,npw= 22 116
|
|
- newkpt: read input wf with ikpt,npw= 23 116, make ikpt,npw= 23 116
|
|
- newkpt: read input wf with ikpt,npw= 24 116, make ikpt,npw= 24 116
|
|
- newkpt: read input wf with ikpt,npw= 25 116, make ikpt,npw= 25 116
|
|
- newkpt: read input wf with ikpt,npw= 26 116, make ikpt,npw= 26 116
|
|
- newkpt: read input wf with ikpt,npw= 27 116, make ikpt,npw= 27 116
|
|
- newkpt: read input wf with ikpt,npw= 28 116, make ikpt,npw= 28 116
|
|
- newkpt: read input wf with ikpt,npw= 29 116, make ikpt,npw= 29 116
|
|
- newkpt: read input wf with ikpt,npw= 30 116, make ikpt,npw= 30 116
|
|
- newkpt: read input wf with ikpt,npw= 31 116, make ikpt,npw= 31 116
|
|
- newkpt: read input wf with ikpt,npw= 32 116, make ikpt,npw= 32 116
|
|
- newkpt: read input wf with ikpt,npw= 33 116, make ikpt,npw= 33 116
|
|
- newkpt: read input wf with ikpt,npw= 34 116, make ikpt,npw= 34 116
|
|
- newkpt: read input wf with ikpt,npw= 35 116, make ikpt,npw= 35 116
|
|
- newkpt: read input wf with ikpt,npw= 36 114, make ikpt,npw= 36 114
|
|
- newkpt: read input wf with ikpt,npw= 37 114, make ikpt,npw= 37 114
|
|
- newkpt: read input wf with ikpt,npw= 38 114, make ikpt,npw= 38 114
|
|
- newkpt: read input wf with ikpt,npw= 39 120, make ikpt,npw= 39 120
|
|
- newkpt: read input wf with ikpt,npw= 40 116, make ikpt,npw= 40 116
|
|
- newkpt: read input wf with ikpt,npw= 41 116, make ikpt,npw= 41 116
|
|
- newkpt: read input wf with ikpt,npw= 42 122, make ikpt,npw= 42 122
|
|
- newkpt: read input wf with ikpt,npw= 43 122, make ikpt,npw= 43 122
|
|
- newkpt: read input wf with ikpt,npw= 44 118, make ikpt,npw= 44 118
|
|
- newkpt: read input wf with ikpt,npw= 45 120, make ikpt,npw= 45 120
|
|
- newkpt: read input wf with ikpt,npw= 46 116, make ikpt,npw= 46 116
|
|
- newkpt: read input wf with ikpt,npw= 47 116, make ikpt,npw= 47 116
|
|
- newkpt: read input wf with ikpt,npw= 48 118, make ikpt,npw= 48 118
|
|
- newkpt: read input wf with ikpt,npw= 49 118, make ikpt,npw= 49 118
|
|
- newkpt: read input wf with ikpt,npw= 50 116, make ikpt,npw= 50 116
|
|
- newkpt: read input wf with ikpt,npw= 51 116, make ikpt,npw= 51 116
|
|
- newkpt: read input wf with ikpt,npw= 52 116, make ikpt,npw= 52 116
|
|
- newkpt: read input wf with ikpt,npw= 53 116, make ikpt,npw= 53 116
|
|
- newkpt: read input wf with ikpt,npw= 54 116, make ikpt,npw= 54 116
|
|
- newkpt: read input wf with ikpt,npw= 55 112, make ikpt,npw= 55 112
|
|
- newkpt: read input wf with ikpt,npw= 56 112, make ikpt,npw= 56 112
|
|
- newkpt: read input wf with ikpt,npw= 57 114, make ikpt,npw= 57 114
|
|
- newkpt: read input wf with ikpt,npw= 58 113, make ikpt,npw= 58 113
|
|
- newkpt: read input wf with ikpt,npw= 59 121, make ikpt,npw= 59 121
|
|
- newkpt: read input wf with ikpt,npw= 60 121, make ikpt,npw= 60 121
|
|
- newkpt: read input wf with ikpt,npw= 61 121, make ikpt,npw= 61 121
|
|
- newkpt: read input wf with ikpt,npw= 62 121, make ikpt,npw= 62 121
|
|
- newkpt: read input wf with ikpt,npw= 63 123, make ikpt,npw= 63 123
|
|
- newkpt: read input wf with ikpt,npw= 64 123, make ikpt,npw= 64 123
|
|
- newkpt: read input wf with ikpt,npw= 65 127, make ikpt,npw= 65 127
|
|
- newkpt: read input wf with ikpt,npw= 66 131, make ikpt,npw= 66 131
|
|
- newkpt: read input wf with ikpt,npw= 67 135, make ikpt,npw= 67 135
|
|
- newkpt: read input wf with ikpt,npw= 68 135, make ikpt,npw= 68 135
|
|
- newkpt: read input wf with ikpt,npw= 69 135, make ikpt,npw= 69 135
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t05o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
4.50E-21 5.23E-21 1.81E-21 6.96E-21 2.85E-21 1.94E-21 5.86E-21 2.82E-21
|
|
4.24E-21 4.44E-21 9.33E-22 5.18E-21 1.76E-21 9.01E-21 1.27E-21 1.52E-21
|
|
3.19E-21 8.80E-21 7.45E-22 1.17E-21 3.38E-08 1.47E-09 2.12E-09 4.80E-08
|
|
-2.9113E+00 -2.8061E+00 -1.6774E+00 -1.6610E+00 -1.6340E+00 -1.5609E+00
|
|
-1.5443E+00 -1.5310E+00 1.8125E-02 2.9105E-02 2.4140E-01 2.4280E-01
|
|
2.4356E-01 2.9071E-01 2.9112E-01 3.2321E-01 3.2378E-01 3.2513E-01
|
|
3.9314E-01 3.9348E-01 1.2232E+00 1.2232E+00 1.2235E+00 1.2264E+00
|
|
Non-SCF case, kpt 2 ( 0.01786 -0.01786 0.01786), residuals and eigenvalues=
|
|
5.42E-21 6.74E-21 8.20E-21 4.37E-21 5.80E-21 4.06E-21 7.74E-21 2.32E-21
|
|
7.27E-22 3.66E-21 4.56E-21 6.31E-21 7.34E-21 1.91E-21 5.01E-21 6.07E-22
|
|
5.00E-21 8.59E-22 4.85E-23 7.94E-22 9.95E-09 2.69E-05 4.75E-08 1.14E-08
|
|
-2.9112E+00 -2.8061E+00 -1.6766E+00 -1.6604E+00 -1.6332E+00 -1.5602E+00
|
|
-1.5438E+00 -1.5303E+00 1.9088E-02 3.0073E-02 2.4225E-01 2.4388E-01
|
|
2.4445E-01 2.9076E-01 2.9185E-01 3.2403E-01 3.2477E-01 3.2596E-01
|
|
3.9303E-01 3.9424E-01 1.2173E+00 1.2198E+00 1.2230E+00 1.2233E+00
|
|
Non-SCF case, kpt 3 ( 0.03571 -0.03571 0.03571), residuals and eigenvalues=
|
|
5.06E-21 5.40E-21 8.96E-21 3.85E-21 7.26E-21 8.27E-21 7.59E-21 5.48E-21
|
|
1.24E-21 7.20E-22 9.52E-21 4.35E-21 5.90E-22 7.14E-21 1.14E-21 7.86E-22
|
|
4.37E-21 4.09E-21 9.44E-21 8.71E-22 6.09E-10 3.55E-08 9.07E-08 5.26E-08
|
|
-2.9112E+00 -2.8060E+00 -1.6745E+00 -1.6589E+00 -1.6313E+00 -1.5583E+00
|
|
-1.5425E+00 -1.5285E+00 2.1966E-02 3.2968E-02 2.4427E-01 2.4645E-01
|
|
2.4675E-01 2.9044E-01 2.9375E-01 3.2600E-01 3.2711E-01 3.2810E-01
|
|
3.9225E-01 3.9625E-01 1.2018E+00 1.2019E+00 1.2223E+00 1.2225E+00
|
|
Non-SCF case, kpt 4 ( 0.05357 -0.05357 0.05357), residuals and eigenvalues=
|
|
5.46E-21 3.13E-21 3.76E-21 8.60E-21 2.32E-21 4.77E-21 6.25E-21 3.62E-21
|
|
9.36E-21 7.04E-21 1.49E-21 7.22E-21 9.69E-21 4.16E-21 3.83E-21 7.69E-22
|
|
5.77E-22 4.57E-21 8.41E-22 7.90E-21 1.69E-12 1.11E-14 2.03E-06 4.87E-07
|
|
-2.9111E+00 -2.8059E+00 -1.6725E+00 -1.6573E+00 -1.6296E+00 -1.5566E+00
|
|
-1.5411E+00 -1.5269E+00 2.6725E-02 3.7761E-02 2.4662E-01 2.4863E-01
|
|
2.4898E-01 2.8924E-01 2.9546E-01 3.2826E-01 3.2899E-01 3.3019E-01
|
|
3.9034E-01 3.9814E-01 1.1789E+00 1.1811E+00 1.2198E+00 1.2201E+00
|
|
Non-SCF case, kpt 5 ( 0.07143 -0.07143 0.07143), residuals and eigenvalues=
|
|
1.52E-21 5.16E-21 2.36E-21 4.61E-21 9.31E-21 5.95E-21 9.69E-21 2.30E-21
|
|
8.42E-21 7.43E-21 8.52E-22 1.52E-21 7.16E-21 3.34E-21 1.29E-21 5.81E-21
|
|
5.96E-21 1.64E-21 4.54E-21 3.35E-21 4.29E-11 7.92E-14 2.09E-04 1.74E-04
|
|
-2.9109E+00 -2.8058E+00 -1.6720E+00 -1.6563E+00 -1.6293E+00 -1.5562E+00
|
|
-1.5403E+00 -1.5267E+00 3.3310E-02 4.4404E-02 2.4843E-01 2.4944E-01
|
|
2.5075E-01 2.8678E-01 2.9678E-01 3.2947E-01 3.2955E-01 3.3239E-01
|
|
3.8696E-01 3.9972E-01 1.1538E+00 1.1583E+00 1.2115E+00 1.2122E+00
|
|
Non-SCF case, kpt 6 ( 0.08929 -0.08929 0.08929), residuals and eigenvalues=
|
|
5.22E-21 2.45E-21 5.16E-21 5.28E-21 4.58E-21 2.73E-21 3.29E-21 1.14E-21
|
|
7.99E-22 1.57E-21 2.67E-21 2.10E-21 7.42E-21 4.94E-21 8.40E-22 1.19E-21
|
|
2.70E-21 7.96E-21 4.99E-22 1.64E-21 1.38E-12 3.46E-12 4.69E-05 5.56E-04
|
|
-2.9108E+00 -2.8056E+00 -1.6722E+00 -1.6562E+00 -1.6296E+00 -1.5565E+00
|
|
-1.5402E+00 -1.5270E+00 4.1646E-02 5.2836E-02 2.4894E-01 2.4953E-01
|
|
2.5337E-01 2.8307E-01 2.9844E-01 3.2928E-01 3.2952E-01 3.3545E-01
|
|
3.8212E-01 4.0168E-01 1.1284E+00 1.1351E+00 1.1940E+00 1.2003E+00
|
|
Non-SCF case, kpt 7 ( 0.10714 -0.10714 0.10714), residuals and eigenvalues=
|
|
4.38E-21 5.45E-21 5.31E-21 7.02E-21 2.35E-21 3.22E-21 9.28E-21 4.69E-21
|
|
1.51E-21 5.01E-21 6.75E-21 8.58E-21 2.59E-21 3.62E-21 2.67E-21 3.47E-21
|
|
5.95E-21 3.56E-21 5.28E-22 2.45E-21 8.85E-14 4.21E-13 6.20E-06 1.03E-04
|
|
-2.9106E+00 -2.8054E+00 -1.6728E+00 -1.6563E+00 -1.6302E+00 -1.5571E+00
|
|
-1.5404E+00 -1.5277E+00 5.1617E-02 6.2964E-02 2.4916E-01 2.4963E-01
|
|
2.5656E-01 2.7854E-01 2.9973E-01 3.2907E-01 3.2936E-01 3.3899E-01
|
|
3.7627E-01 4.0326E-01 1.1039E+00 1.1128E+00 1.1737E+00 1.1739E+00
|
|
Non-SCF case, kpt 8 ( 0.12500 -0.12500 0.12500), residuals and eigenvalues=
|
|
9.82E-21 8.93E-21 3.96E-21 6.88E-21 8.57E-21 2.12E-21 8.85E-21 7.99E-21
|
|
8.43E-21 7.36E-21 1.31E-21 3.90E-21 2.07E-21 1.87E-21 1.14E-21 2.26E-21
|
|
3.91E-22 1.44E-21 2.43E-21 5.29E-22 1.19E-13 9.63E-13 5.39E-06 3.85E-06
|
|
-2.9104E+00 -2.8052E+00 -1.6735E+00 -1.6566E+00 -1.6310E+00 -1.5579E+00
|
|
-1.5407E+00 -1.5285E+00 6.3077E-02 7.4676E-02 2.4948E-01 2.4989E-01
|
|
2.5993E-01 2.7330E-01 3.0115E-01 3.2901E-01 3.2934E-01 3.4274E-01
|
|
3.6954E-01 4.0489E-01 1.0805E+00 1.0917E+00 1.1491E+00 1.1494E+00
|
|
Non-SCF case, kpt 9 ( 0.14286 -0.14286 0.14286), residuals and eigenvalues=
|
|
2.13E-21 4.64E-21 5.49E-21 9.45E-21 4.72E-21 3.59E-21 9.60E-21 8.85E-21
|
|
5.65E-21 5.44E-21 5.69E-22 1.36E-21 6.72E-22 1.09E-21 4.20E-21 1.61E-21
|
|
7.66E-22 1.61E-21 2.13E-21 8.41E-22 6.26E-17 6.46E-14 1.27E-07 1.96E-07
|
|
-2.9102E+00 -2.8049E+00 -1.6742E+00 -1.6573E+00 -1.6318E+00 -1.5587E+00
|
|
-1.5415E+00 -1.5294E+00 7.5857E-02 8.7849E-02 2.4994E-01 2.5032E-01
|
|
2.6328E-01 2.6742E-01 3.0346E-01 3.2914E-01 3.2949E-01 3.4653E-01
|
|
3.6199E-01 4.0720E-01 1.0587E+00 1.0721E+00 1.1218E+00 1.1221E+00
|
|
Non-SCF case, kpt 10 ( 0.16071 -0.16071 0.16071), residuals and eigenvalues=
|
|
4.01E-21 7.72E-21 3.94E-21 3.89E-21 2.22E-21 2.19E-21 4.22E-21 1.63E-21
|
|
9.12E-21 9.86E-22 9.27E-22 5.87E-21 1.23E-21 8.77E-22 9.32E-21 3.74E-21
|
|
6.07E-22 7.16E-22 6.07E-21 5.81E-21 8.33E-13 4.66E-09 1.03E-06 7.29E-07
|
|
-2.9099E+00 -2.8047E+00 -1.6751E+00 -1.6582E+00 -1.6327E+00 -1.5596E+00
|
|
-1.5424E+00 -1.5303E+00 8.9694E-02 1.0230E-01 2.5067E-01 2.5100E-01
|
|
2.6100E-01 2.6669E-01 3.0626E-01 3.2958E-01 3.2996E-01 3.5044E-01
|
|
3.5377E-01 4.0971E-01 1.0385E+00 1.0542E+00 1.0929E+00 1.0932E+00
|
|
Non-SCF case, kpt 11 ( 0.17857 -0.17857 0.17857), residuals and eigenvalues=
|
|
5.49E-21 6.09E-21 2.61E-21 3.56E-21 2.47E-21 4.16E-21 2.42E-21 6.22E-21
|
|
3.51E-21 1.35E-21 2.12E-21 4.88E-21 8.63E-22 1.11E-21 1.31E-21 1.27E-21
|
|
8.57E-21 1.18E-21 1.67E-21 1.68E-21 5.31E-14 3.06E-08 2.15E-05 4.82E-06
|
|
-2.9097E+00 -2.8044E+00 -1.6759E+00 -1.6591E+00 -1.6335E+00 -1.5605E+00
|
|
-1.5434E+00 -1.5312E+00 1.0425E-01 1.1781E-01 2.5181E-01 2.5190E-01
|
|
2.5449E-01 2.7041E-01 3.0974E-01 3.3053E-01 3.3095E-01 3.4505E-01
|
|
3.5470E-01 4.1244E-01 1.0199E+00 1.0379E+00 1.0631E+00 1.0634E+00
|
|
Non-SCF case, kpt 12 ( 0.19643 -0.19643 0.19643), residuals and eigenvalues=
|
|
3.57E-21 3.61E-21 7.87E-21 4.11E-21 7.33E-21 4.25E-21 2.66E-21 1.86E-21
|
|
2.77E-21 7.63E-22 1.15E-21 1.07E-21 3.39E-21 5.85E-21 3.35E-21 1.69E-21
|
|
4.56E-21 1.93E-21 9.21E-22 1.88E-21 7.50E-15 3.87E-10 2.90E-07 4.60E-10
|
|
-2.9094E+00 -2.8041E+00 -1.6766E+00 -1.6600E+00 -1.6342E+00 -1.5612E+00
|
|
-1.5444E+00 -1.5320E+00 1.1909E-01 1.3409E-01 2.4661E-01 2.5365E-01
|
|
2.5421E-01 2.7441E-01 3.1421E-01 3.3196E-01 3.3256E-01 3.3607E-01
|
|
3.5928E-01 4.1551E-01 1.0030E+00 1.0233E+00 1.0329E+00 1.0332E+00
|
|
Non-SCF case, kpt 13 ( 0.21429 -0.21429 0.21429), residuals and eigenvalues=
|
|
4.69E-21 3.57E-21 3.20E-21 2.63E-21 3.25E-21 2.88E-21 4.09E-21 2.79E-21
|
|
1.80E-21 9.63E-22 1.76E-21 4.24E-21 4.98E-21 1.00E-21 5.91E-22 7.16E-21
|
|
4.09E-22 2.15E-21 3.61E-21 7.58E-21 3.25E-16 1.28E-11 1.30E-11 8.33E-08
|
|
-2.9092E+00 -2.8038E+00 -1.6772E+00 -1.6608E+00 -1.6348E+00 -1.5619E+00
|
|
-1.5452E+00 -1.5327E+00 1.3365E-01 1.5080E-01 2.3921E-01 2.5600E-01
|
|
2.5649E-01 2.7864E-01 3.2008E-01 3.2635E-01 3.3452E-01 3.3487E-01
|
|
3.6412E-01 4.1909E-01 9.8769E-01 1.0026E+00 1.0030E+00 1.0103E+00
|
|
Non-SCF case, kpt 14 ( 0.23214 -0.23214 0.23214), residuals and eigenvalues=
|
|
2.61E-21 2.96E-21 3.25E-21 7.24E-21 1.64E-21 4.38E-21 7.06E-21 1.85E-21
|
|
4.56E-21 2.54E-22 4.80E-21 3.52E-21 3.29E-21 2.04E-21 5.25E-21 1.61E-21
|
|
4.22E-21 6.41E-22 3.18E-21 8.33E-22 2.86E-14 3.55E-14 7.99E-15 4.10E-06
|
|
-2.9089E+00 -2.8036E+00 -1.6780E+00 -1.6617E+00 -1.6357E+00 -1.5628E+00
|
|
-1.5461E+00 -1.5336E+00 1.4706E-01 1.6737E-01 2.3161E-01 2.5894E-01
|
|
2.5941E-01 2.8306E-01 3.1689E-01 3.2742E-01 3.3741E-01 3.3792E-01
|
|
3.6919E-01 4.2296E-01 9.7266E-01 9.7296E-01 9.7409E-01 9.9873E-01
|
|
Non-SCF case, kpt 15 ( 0.25000 -0.25000 0.25000), residuals and eigenvalues=
|
|
5.59E-21 6.16E-21 2.63E-21 3.16E-21 2.84E-21 4.86E-21 2.76E-21 5.04E-21
|
|
8.36E-21 7.02E-21 1.21E-21 5.08E-21 8.52E-21 9.13E-21 1.14E-21 1.72E-21
|
|
2.05E-21 1.07E-21 2.57E-21 1.88E-21 7.03E-18 4.25E-18 2.07E-16 7.19E-07
|
|
-2.9086E+00 -2.8033E+00 -1.6794E+00 -1.6623E+00 -1.6370E+00 -1.5642E+00
|
|
-1.5468E+00 -1.5349E+00 1.5795E-01 1.8285E-01 2.2395E-01 2.6265E-01
|
|
2.6312E-01 2.8779E-01 3.0742E-01 3.3618E-01 3.4125E-01 3.4210E-01
|
|
3.7464E-01 4.2681E-01 9.4314E-01 9.4349E-01 9.6162E-01 9.7469E-01
|
|
Non-SCF case, kpt 16 ( 0.26786 -0.26786 0.26786), residuals and eigenvalues=
|
|
8.61E-21 2.70E-21 3.30E-21 2.18E-21 5.53E-21 8.18E-21 1.82E-21 6.44E-21
|
|
1.54E-21 4.72E-22 1.95E-21 2.15E-21 4.37E-21 6.68E-21 4.34E-21 1.00E-21
|
|
3.76E-21 5.50E-21 3.56E-21 4.64E-21 5.04E-14 7.26E-14 5.45E-07 9.73E-05
|
|
-2.9084E+00 -2.8030E+00 -1.6800E+00 -1.6627E+00 -1.6377E+00 -1.5649E+00
|
|
-1.5472E+00 -1.5356E+00 1.6641E-01 1.9704E-01 2.1633E-01 2.6738E-01
|
|
2.6786E-01 2.9229E-01 2.9845E-01 3.4561E-01 3.4622E-01 3.5086E-01
|
|
3.8024E-01 4.3337E-01 9.1424E-01 9.1460E-01 9.4564E-01 9.4673E-01
|
|
Non-SCF case, kpt 17 ( 0.28571 -0.28571 0.28571), residuals and eigenvalues=
|
|
3.92E-21 8.87E-21 3.69E-21 3.68E-21 3.07E-21 8.55E-21 2.22E-21 7.06E-21
|
|
5.38E-21 5.18E-21 2.20E-21 8.85E-22 3.06E-21 6.36E-21 4.83E-21 1.64E-21
|
|
5.77E-21 1.17E-21 7.20E-21 2.27E-21 1.48E-18 3.29E-19 2.85E-12 3.77E-12
|
|
-2.9081E+00 -2.8027E+00 -1.6802E+00 -1.6631E+00 -1.6380E+00 -1.5652E+00
|
|
-1.5478E+00 -1.5360E+00 1.7252E-01 2.0887E-01 2.0953E-01 2.7254E-01
|
|
2.7305E-01 2.8823E-01 2.9805E-01 3.5170E-01 3.5178E-01 3.6779E-01
|
|
3.8561E-01 4.4326E-01 8.8621E-01 8.8656E-01 9.1723E-01 9.1755E-01
|
|
Non-SCF case, kpt 18 ( 0.30357 -0.30357 0.30357), residuals and eigenvalues=
|
|
6.28E-21 3.55E-21 1.64E-21 1.88E-21 8.08E-21 8.28E-21 8.74E-21 5.97E-21
|
|
1.08E-21 9.33E-22 4.16E-21 9.77E-21 4.83E-21 2.21E-21 2.09E-22 4.99E-21
|
|
9.84E-22 1.58E-21 9.20E-22 5.50E-21 9.03E-16 2.26E-16 2.17E-11 2.13E-12
|
|
-2.9079E+00 -2.8024E+00 -1.6808E+00 -1.6639E+00 -1.6385E+00 -1.5658E+00
|
|
-1.5486E+00 -1.5366E+00 1.7596E-01 2.0166E-01 2.1954E-01 2.7737E-01
|
|
2.7825E-01 2.7995E-01 3.0219E-01 3.5749E-01 3.5759E-01 3.8873E-01
|
|
3.9061E-01 4.5627E-01 8.5910E-01 8.5946E-01 8.8956E-01 8.8988E-01
|
|
Non-SCF case, kpt 19 ( 0.32143 -0.32143 0.32143), residuals and eigenvalues=
|
|
9.62E-21 5.95E-21 3.99E-21 9.11E-21 3.17E-21 1.81E-21 4.69E-21 4.25E-21
|
|
4.19E-22 3.38E-21 1.91E-22 5.70E-21 6.18E-21 5.63E-22 9.74E-22 9.01E-22
|
|
7.63E-21 2.14E-21 1.45E-21 1.90E-21 8.87E-21 1.65E-21 1.84E-18 1.81E-17
|
|
-2.9076E+00 -2.8022E+00 -1.6807E+00 -1.6646E+00 -1.6386E+00 -1.5658E+00
|
|
-1.5494E+00 -1.5367E+00 1.7784E-01 1.9469E-01 2.2729E-01 2.7101E-01
|
|
2.8368E-01 2.8408E-01 3.0635E-01 3.6402E-01 3.6414E-01 3.9546E-01
|
|
4.1361E-01 4.7356E-01 8.3309E-01 8.3346E-01 8.6278E-01 8.6310E-01
|
|
Non-SCF case, kpt 20 ( 0.33929 -0.33929 0.33929), residuals and eigenvalues=
|
|
3.60E-21 6.32E-21 2.17E-21 2.19E-21 7.62E-21 4.90E-21 1.74E-21 2.02E-21
|
|
6.61E-22 3.34E-21 2.81E-21 6.96E-21 6.50E-21 1.85E-21 6.33E-21 1.24E-21
|
|
2.00E-21 6.97E-21 7.49E-21 4.34E-21 1.27E-21 2.51E-22 5.64E-21 2.87E-20
|
|
-2.9074E+00 -2.8019E+00 -1.6805E+00 -1.6654E+00 -1.6383E+00 -1.5657E+00
|
|
-1.5503E+00 -1.5365E+00 1.7862E-01 1.8774E-01 2.3296E-01 2.6276E-01
|
|
2.8955E-01 2.9000E-01 3.1036E-01 3.7085E-01 3.7098E-01 4.0009E-01
|
|
4.4126E-01 4.9432E-01 8.0827E-01 8.0864E-01 8.3698E-01 8.3731E-01
|
|
Non-SCF case, kpt 21 ( 0.35714 -0.35714 0.35714), residuals and eigenvalues=
|
|
3.24E-21 4.84E-21 5.60E-21 2.18E-21 3.14E-21 2.92E-21 6.93E-21 4.59E-21
|
|
1.41E-21 7.17E-21 5.69E-21 1.16E-21 2.29E-21 7.17E-21 1.21E-21 4.13E-21
|
|
6.24E-21 3.82E-21 1.70E-21 1.48E-21 1.95E-21 3.65E-21 1.31E-19 7.49E-19
|
|
-2.9072E+00 -2.8017E+00 -1.6814E+00 -1.6665E+00 -1.6392E+00 -1.5667E+00
|
|
-1.5514E+00 -1.5375E+00 1.7685E-01 1.8111E-01 2.3550E-01 2.5493E-01
|
|
2.9531E-01 2.9578E-01 3.1413E-01 3.7777E-01 3.7790E-01 4.0446E-01
|
|
4.7018E-01 5.1688E-01 7.8487E-01 7.8524E-01 8.1239E-01 8.1273E-01
|
|
Non-SCF case, kpt 22 ( 0.37500 -0.37500 0.37500), residuals and eigenvalues=
|
|
7.84E-21 7.65E-21 4.94E-21 4.52E-21 6.45E-21 5.72E-21 6.96E-21 3.93E-21
|
|
1.06E-21 3.74E-21 1.38E-21 1.08E-21 6.01E-22 6.44E-22 5.70E-21 7.33E-21
|
|
1.27E-21 1.47E-21 6.46E-21 7.48E-21 2.14E-21 9.92E-21 6.51E-21 1.14E-21
|
|
-2.9071E+00 -2.8015E+00 -1.6825E+00 -1.6674E+00 -1.6402E+00 -1.5677E+00
|
|
-1.5523E+00 -1.5385E+00 1.7384E-01 1.7520E-01 2.3586E-01 2.4795E-01
|
|
3.0136E-01 3.0185E-01 3.1762E-01 3.8517E-01 3.8529E-01 4.0848E-01
|
|
5.0081E-01 5.4195E-01 7.6318E-01 7.6356E-01 7.8934E-01 7.8969E-01
|
|
Non-SCF case, kpt 23 ( 0.39286 -0.39286 0.39286), residuals and eigenvalues=
|
|
4.67E-21 8.30E-21 6.02E-21 6.55E-21 5.79E-21 4.44E-21 4.97E-21 6.15E-21
|
|
2.01E-21 2.28E-21 9.44E-22 1.70E-21 1.90E-21 4.99E-21 5.25E-21 3.84E-21
|
|
3.45E-21 7.82E-22 2.92E-21 8.13E-21 8.81E-21 4.22E-21 4.60E-21 3.60E-21
|
|
-2.9069E+00 -2.8014E+00 -1.6838E+00 -1.6682E+00 -1.6415E+00 -1.5690E+00
|
|
-1.5532E+00 -1.5398E+00 1.6975E-01 1.7010E-01 2.3430E-01 2.4191E-01
|
|
3.0716E-01 3.0768E-01 3.2077E-01 3.9252E-01 3.9262E-01 4.1211E-01
|
|
5.3273E-01 5.6902E-01 7.4339E-01 7.4378E-01 7.6803E-01 7.6838E-01
|
|
Non-SCF case, kpt 24 ( 0.41071 -0.41071 0.41071), residuals and eigenvalues=
|
|
9.78E-21 3.15E-21 9.63E-21 5.60E-21 2.18E-21 4.80E-21 2.78E-21 8.49E-21
|
|
1.91E-21 6.14E-21 2.68E-21 3.37E-21 2.72E-21 4.39E-21 1.98E-21 1.01E-21
|
|
2.46E-21 2.03E-21 9.34E-22 2.10E-21 4.93E-21 3.17E-21 4.09E-21 6.94E-21
|
|
-2.9068E+00 -2.8013E+00 -1.6850E+00 -1.6690E+00 -1.6427E+00 -1.5701E+00
|
|
-1.5539E+00 -1.5409E+00 1.6558E-01 1.6570E-01 2.3195E-01 2.3671E-01
|
|
3.1265E-01 3.1321E-01 3.2354E-01 3.9970E-01 3.9978E-01 4.1529E-01
|
|
5.6537E-01 5.9734E-01 7.2583E-01 7.2622E-01 7.4882E-01 7.4918E-01
|
|
Non-SCF case, kpt 25 ( 0.42857 -0.42857 0.42857), residuals and eigenvalues=
|
|
4.43E-21 4.79E-21 2.15E-21 4.36E-21 6.45E-21 3.87E-21 2.71E-21 8.79E-21
|
|
1.18E-21 3.09E-22 3.15E-21 3.73E-21 1.66E-21 9.52E-21 6.43E-21 3.79E-21
|
|
9.13E-21 2.25E-21 6.44E-21 8.47E-21 1.51E-21 9.33E-21 1.99E-21 3.72E-21
|
|
-2.9067E+00 -2.8011E+00 -1.6855E+00 -1.6695E+00 -1.6432E+00 -1.5706E+00
|
|
-1.5544E+00 -1.5414E+00 1.6209E-01 1.6225E-01 2.2981E-01 2.3246E-01
|
|
3.1809E-01 3.1872E-01 3.2589E-01 4.0685E-01 4.0689E-01 4.1798E-01
|
|
5.9783E-01 6.2580E-01 7.1090E-01 7.1129E-01 7.3223E-01 7.3260E-01
|
|
Non-SCF case, kpt 26 ( 0.44643 -0.44643 0.44643), residuals and eigenvalues=
|
|
2.20E-21 4.91E-21 9.94E-21 3.66E-21 7.53E-21 7.43E-21 1.64E-21 1.89E-21
|
|
1.66E-21 2.02E-21 1.77E-21 1.83E-21 1.56E-21 1.20E-21 1.63E-21 1.84E-21
|
|
9.65E-22 1.17E-21 2.62E-21 1.46E-21 2.83E-21 6.68E-21 8.85E-21 6.20E-21
|
|
-2.9066E+00 -2.8010E+00 -1.6859E+00 -1.6698E+00 -1.6435E+00 -1.5710E+00
|
|
-1.5547E+00 -1.5417E+00 1.5929E-01 1.5950E-01 2.2786E-01 2.2913E-01
|
|
3.2275E-01 3.2351E-01 3.2785E-01 4.1314E-01 4.1320E-01 4.2018E-01
|
|
6.2872E-01 6.5275E-01 6.9891E-01 6.9929E-01 7.1862E-01 7.1900E-01
|
|
Non-SCF case, kpt 27 ( 0.46429 -0.46429 0.46429), residuals and eigenvalues=
|
|
5.86E-21 3.67E-21 9.31E-21 4.08E-21 8.78E-21 3.32E-21 4.66E-21 2.47E-21
|
|
4.06E-21 1.82E-21 2.15E-21 8.82E-21 2.33E-21 2.44E-21 5.61E-22 5.96E-21
|
|
4.93E-22 4.10E-21 8.14E-21 2.22E-21 7.16E-21 5.20E-21 3.84E-21 1.42E-21
|
|
-2.9065E+00 -2.8010E+00 -1.6861E+00 -1.6700E+00 -1.6438E+00 -1.5712E+00
|
|
-1.5550E+00 -1.5420E+00 1.5725E-01 1.5742E-01 2.2626E-01 2.2675E-01
|
|
3.2617E-01 3.2720E-01 3.2944E-01 4.1791E-01 4.1820E-01 4.2194E-01
|
|
6.5565E-01 6.7543E-01 6.9033E-01 6.9091E-01 7.0850E-01 7.0889E-01
|
|
Non-SCF case, kpt 28 ( 0.48214 -0.48214 0.48214), residuals and eigenvalues=
|
|
5.88E-21 8.49E-21 9.16E-21 4.63E-21 4.07E-21 7.29E-21 3.42E-21 5.60E-21
|
|
4.00E-22 5.60E-21 3.92E-21 3.22E-21 9.09E-22 2.00E-21 5.64E-22 1.16E-21
|
|
4.35E-21 1.18E-21 5.40E-21 8.77E-21 1.07E-21 9.25E-21 5.36E-21 2.79E-21
|
|
-2.9065E+00 -2.8009E+00 -1.6863E+00 -1.6702E+00 -1.6439E+00 -1.5713E+00
|
|
-1.5551E+00 -1.5421E+00 1.5602E-01 1.5613E-01 2.2516E-01 2.2539E-01
|
|
3.2806E-01 3.2954E-01 3.3068E-01 4.2064E-01 4.2142E-01 4.2336E-01
|
|
6.7416E-01 6.8278E-01 6.8600E-01 6.9405E-01 7.0239E-01 7.0301E-01
|
|
Non-SCF case, kpt 29 ( 0.50000 -0.50000 0.50000), residuals and eigenvalues=
|
|
5.58E-21 4.36E-21 9.79E-22 1.26E-21 4.89E-21 7.76E-22 7.77E-22 2.55E-21
|
|
8.71E-21 6.46E-21 4.70E-21 5.49E-21 8.56E-22 4.01E-21 1.18E-21 5.26E-21
|
|
5.07E-21 7.78E-21 6.46E-21 2.46E-21 1.38E-21 9.46E-22 3.76E-22 3.49E-21
|
|
-2.9065E+00 -2.8009E+00 -1.6863E+00 -1.6702E+00 -1.6439E+00 -1.5714E+00
|
|
-1.5552E+00 -1.5422E+00 1.5561E-01 1.5570E-01 2.2472E-01 2.2499E-01
|
|
3.2862E-01 3.3034E-01 3.3119E-01 4.2141E-01 4.2253E-01 4.2402E-01
|
|
6.7877E-01 6.8156E-01 6.8680E-01 6.9760E-01 7.0047E-01 7.0274E-01
|
|
Non-SCF case, kpt 30 ( 0.47500 -0.47500 0.50000), residuals and eigenvalues=
|
|
5.58E-21 4.29E-21 1.64E-21 2.12E-21 9.63E-21 9.10E-22 1.94E-21 7.95E-21
|
|
1.18E-22 9.95E-22 2.96E-21 1.92E-21 8.42E-22 7.69E-21 9.45E-21 1.60E-21
|
|
1.58E-21 6.38E-21 4.72E-21 4.18E-21 8.58E-21 7.38E-22 3.52E-21 4.33E-21
|
|
-2.9065E+00 -2.8009E+00 -1.6863E+00 -1.6702E+00 -1.6439E+00 -1.5713E+00
|
|
-1.5551E+00 -1.5421E+00 1.5601E-01 1.5612E-01 2.2516E-01 2.2537E-01
|
|
3.2797E-01 3.2955E-01 3.3079E-01 4.2050E-01 4.2143E-01 4.2353E-01
|
|
6.7623E-01 6.8289E-01 6.8395E-01 6.9601E-01 7.0078E-01 7.0239E-01
|
|
Non-SCF case, kpt 31 ( 0.45000 -0.45000 0.50000), residuals and eigenvalues=
|
|
9.16E-21 6.59E-21 5.27E-21 7.07E-21 7.65E-21 4.88E-21 8.05E-21 3.69E-21
|
|
1.65E-21 4.34E-21 1.09E-21 6.14E-22 1.44E-21 9.61E-21 8.48E-21 4.26E-21
|
|
7.28E-22 8.41E-21 9.99E-21 2.71E-21 6.03E-21 2.67E-21 4.82E-21 1.52E-21
|
|
-2.9065E+00 -2.8010E+00 -1.6861E+00 -1.6700E+00 -1.6438E+00 -1.5712E+00
|
|
-1.5550E+00 -1.5420E+00 1.5722E-01 1.5740E-01 2.2646E-01 2.2650E-01
|
|
3.2523E-01 3.2722E-01 3.3048E-01 4.1675E-01 4.1821E-01 4.2325E-01
|
|
6.6799E-01 6.7683E-01 6.8419E-01 6.9293E-01 6.9670E-01 7.0824E-01
|
|
Non-SCF case, kpt 32 ( 0.42500 -0.42500 0.50000), residuals and eigenvalues=
|
|
8.68E-21 3.82E-21 7.43E-21 1.83E-21 5.66E-21 2.95E-21 8.35E-21 2.84E-21
|
|
2.49E-21 1.58E-21 5.57E-21 8.19E-22 3.10E-21 4.39E-21 1.69E-21 2.81E-21
|
|
9.28E-21 1.47E-21 4.29E-21 2.33E-21 4.17E-21 1.84E-21 5.52E-21 3.86E-21
|
|
-2.9066E+00 -2.8010E+00 -1.6859E+00 -1.6698E+00 -1.6435E+00 -1.5710E+00
|
|
-1.5547E+00 -1.5417E+00 1.5917E-01 1.5952E-01 2.2840E-01 2.2854E-01
|
|
3.2027E-01 3.2345E-01 3.3061E-01 4.1028E-01 4.1304E-01 4.2345E-01
|
|
6.5420E-01 6.6789E-01 6.7589E-01 6.8956E-01 7.0021E-01 7.1794E-01
|
|
Non-SCF case, kpt 33 ( 0.40000 -0.40000 0.50000), residuals and eigenvalues=
|
|
8.09E-21 5.20E-21 4.00E-21 1.79E-21 4.34E-21 7.78E-21 5.87E-21 4.32E-21
|
|
2.04E-21 1.34E-21 5.82E-21 3.45E-21 1.23E-21 9.96E-21 1.35E-21 9.55E-22
|
|
2.88E-21 7.10E-22 8.18E-21 1.46E-21 5.72E-21 2.34E-21 5.96E-21 3.68E-21
|
|
-2.9066E+00 -2.8011E+00 -1.6856E+00 -1.6695E+00 -1.6432E+00 -1.5707E+00
|
|
-1.5544E+00 -1.5414E+00 1.6176E-01 1.6250E-01 2.3106E-01 2.3127E-01
|
|
3.1362E-01 3.1843E-01 3.3096E-01 4.0188E-01 4.0625E-01 4.2386E-01
|
|
6.3679E-01 6.5807E-01 6.6214E-01 6.8359E-01 7.1114E-01 7.3094E-01
|
|
Non-SCF case, kpt 34 ( 0.37500 -0.37500 0.50000), residuals and eigenvalues=
|
|
8.97E-21 3.24E-21 1.97E-21 3.13E-21 8.51E-21 3.65E-21 2.32E-21 6.80E-21
|
|
1.60E-21 1.86E-21 8.85E-21 6.51E-21 7.37E-22 5.05E-21 1.65E-21 1.52E-21
|
|
6.54E-21 3.03E-21 1.48E-21 2.91E-21 1.40E-21 5.82E-21 6.65E-21 5.48E-21
|
|
-2.9068E+00 -2.8012E+00 -1.6849E+00 -1.6690E+00 -1.6425E+00 -1.5700E+00
|
|
-1.5539E+00 -1.5406E+00 1.6501E-01 1.6641E-01 2.3455E-01 2.3460E-01
|
|
3.0576E-01 3.1297E-01 3.3146E-01 3.9216E-01 3.9883E-01 4.2442E-01
|
|
6.1737E-01 6.4606E-01 6.4811E-01 6.7754E-01 7.2519E-01 7.4666E-01
|
|
Non-SCF case, kpt 35 ( 0.35000 -0.35000 0.50000), residuals and eigenvalues=
|
|
9.08E-21 5.97E-21 1.62E-21 4.47E-21 2.85E-21 5.43E-21 2.38E-21 3.31E-21
|
|
7.98E-22 1.43E-21 8.12E-22 2.30E-21 9.14E-22 4.30E-21 5.34E-21 1.82E-22
|
|
4.77E-21 6.50E-21 1.91E-21 9.62E-22 6.88E-21 1.29E-21 3.27E-21 5.58E-21
|
|
-2.9069E+00 -2.8014E+00 -1.6840E+00 -1.6685E+00 -1.6415E+00 -1.5693E+00
|
|
-1.5534E+00 -1.5396E+00 1.6856E-01 1.7119E-01 2.3806E-01 2.3883E-01
|
|
2.9706E-01 3.0705E-01 3.3206E-01 3.8164E-01 3.9100E-01 4.2509E-01
|
|
5.9687E-01 6.2868E-01 6.3856E-01 6.7192E-01 7.4164E-01 7.6460E-01
|
|
Non-SCF case, kpt 36 ( 0.32500 -0.32500 0.50000), residuals and eigenvalues=
|
|
7.20E-21 4.41E-21 2.49E-21 1.56E-21 1.63E-21 2.10E-21 5.11E-21 6.05E-21
|
|
1.44E-21 9.68E-21 7.49E-21 6.92E-21 5.08E-21 1.37E-21 6.87E-22 5.31E-21
|
|
4.89E-21 5.48E-22 9.11E-21 1.57E-21 7.31E-21 9.93E-21 4.13E-21 3.89E-20
|
|
-2.9070E+00 -2.8015E+00 -1.6834E+00 -1.6678E+00 -1.6408E+00 -1.5687E+00
|
|
-1.5527E+00 -1.5389E+00 1.7185E-01 1.7683E-01 2.4107E-01 2.4387E-01
|
|
2.8802E-01 3.0007E-01 3.3286E-01 3.7087E-01 3.8252E-01 4.2596E-01
|
|
5.7584E-01 6.1055E-01 6.2977E-01 6.6690E-01 7.6012E-01 7.8439E-01
|
|
Non-SCF case, kpt 37 ( 0.30000 -0.30000 0.50000), residuals and eigenvalues=
|
|
9.09E-21 3.77E-21 9.03E-21 7.15E-21 1.30E-21 2.85E-21 4.95E-21 1.98E-21
|
|
3.55E-21 2.96E-21 8.96E-22 3.56E-21 9.05E-22 1.13E-21 9.40E-21 9.85E-22
|
|
3.19E-21 7.63E-21 3.19E-21 6.28E-21 7.69E-22 7.68E-21 4.69E-21 9.15E-21
|
|
-2.9071E+00 -2.8016E+00 -1.6825E+00 -1.6669E+00 -1.6397E+00 -1.5679E+00
|
|
-1.5518E+00 -1.5378E+00 1.7477E-01 1.8370E-01 2.4334E-01 2.4998E-01
|
|
2.7917E-01 2.9332E-01 3.3403E-01 3.6039E-01 3.7484E-01 4.2721E-01
|
|
5.5469E-01 5.9213E-01 6.2201E-01 6.6266E-01 7.8040E-01 8.0578E-01
|
|
Non-SCF case, kpt 38 ( 0.27500 -0.27500 0.50000), residuals and eigenvalues=
|
|
2.32E-21 4.79E-21 6.29E-21 2.40E-21 3.81E-21 5.91E-21 5.04E-21 9.57E-21
|
|
1.24E-21 9.36E-21 4.35E-21 4.97E-21 4.72E-21 6.95E-22 1.47E-21 6.99E-22
|
|
2.69E-21 2.38E-21 1.46E-21 7.00E-21 2.86E-21 6.16E-21 2.89E-21 2.04E-21
|
|
-2.9073E+00 -2.8018E+00 -1.6815E+00 -1.6659E+00 -1.6384E+00 -1.5670E+00
|
|
-1.5508E+00 -1.5364E+00 1.7696E-01 1.9151E-01 2.4437E-01 2.5691E-01
|
|
2.7055E-01 2.8750E-01 3.3530E-01 3.5029E-01 3.6890E-01 4.2855E-01
|
|
5.3363E-01 5.7366E-01 6.1534E-01 6.5922E-01 8.0214E-01 8.2843E-01
|
|
Non-SCF case, kpt 39 ( 0.25000 -0.25000 0.50000), residuals and eigenvalues=
|
|
3.12E-21 3.74E-21 7.25E-21 6.78E-21 5.12E-21 9.21E-21 9.76E-21 1.58E-21
|
|
1.46E-21 4.59E-21 1.88E-21 3.31E-21 5.42E-21 5.88E-21 8.29E-22 3.93E-21
|
|
7.95E-21 2.58E-21 5.81E-21 1.48E-21 1.38E-21 7.85E-21 2.15E-21 5.31E-20
|
|
-2.9074E+00 -2.8020E+00 -1.6805E+00 -1.6648E+00 -1.6372E+00 -1.5662E+00
|
|
-1.5497E+00 -1.5350E+00 1.7807E-01 1.9982E-01 2.4379E-01 2.6198E-01
|
|
2.6440E-01 2.8316E-01 3.3644E-01 3.4055E-01 3.6532E-01 4.2976E-01
|
|
5.1277E-01 5.5525E-01 6.0978E-01 6.5654E-01 8.2509E-01 8.5207E-01
|
|
Non-SCF case, kpt 40 ( 0.22500 -0.22500 0.50000), residuals and eigenvalues=
|
|
7.93E-21 2.82E-21 5.37E-21 2.10E-21 6.39E-21 2.16E-21 4.55E-21 2.34E-21
|
|
9.93E-22 2.12E-21 1.67E-21 6.18E-21 4.57E-21 6.60E-21 2.93E-21 2.72E-21
|
|
4.12E-22 6.97E-21 2.36E-21 7.35E-21 2.52E-21 8.26E-21 4.46E-21 7.74E-21
|
|
-2.9076E+00 -2.8022E+00 -1.6808E+00 -1.6642E+00 -1.6374E+00 -1.5664E+00
|
|
-1.5490E+00 -1.5352E+00 1.7773E-01 2.0800E-01 2.4135E-01 2.5288E-01
|
|
2.7162E-01 2.7977E-01 3.3031E-01 3.3743E-01 3.6355E-01 4.3085E-01
|
|
4.9191E-01 5.3660E-01 6.0523E-01 6.5449E-01 8.4905E-01 8.7652E-01
|
|
Non-SCF case, kpt 41 ( 0.20000 -0.20000 0.50000), residuals and eigenvalues=
|
|
2.88E-21 4.94E-21 1.91E-21 2.64E-21 2.51E-21 2.87E-21 2.34E-21 3.04E-21
|
|
4.27E-21 8.58E-22 7.60E-21 2.85E-21 2.09E-21 1.10E-21 6.05E-21 1.09E-21
|
|
7.15E-21 9.38E-22 1.30E-21 1.04E-21 3.00E-21 1.11E-21 4.66E-21 2.88E-15
|
|
-2.9078E+00 -2.8023E+00 -1.6813E+00 -1.6636E+00 -1.6380E+00 -1.5668E+00
|
|
-1.5483E+00 -1.5357E+00 1.7584E-01 2.1664E-01 2.3719E-01 2.4368E-01
|
|
2.7796E-01 2.7943E-01 3.2023E-01 3.3844E-01 3.6390E-01 4.3195E-01
|
|
4.7121E-01 5.1791E-01 6.0154E-01 6.5295E-01 8.7390E-01 9.0167E-01
|
|
Non-SCF case, kpt 42 ( 0.17500 -0.17500 0.50000), residuals and eigenvalues=
|
|
6.92E-21 5.24E-21 9.57E-21 6.78E-21 2.12E-21 2.94E-21 6.25E-21 8.89E-21
|
|
5.95E-21 6.21E-21 1.15E-21 6.14E-21 2.33E-21 1.08E-21 6.42E-22 4.31E-21
|
|
5.11E-22 9.86E-21 2.16E-21 2.56E-21 3.36E-22 4.28E-21 2.49E-13 2.88E-10
|
|
-2.9079E+00 -2.8025E+00 -1.6812E+00 -1.6627E+00 -1.6377E+00 -1.5667E+00
|
|
-1.5473E+00 -1.5353E+00 1.7270E-01 2.2649E-01 2.3193E-01 2.3607E-01
|
|
2.7869E-01 2.8825E-01 3.1184E-01 3.3936E-01 3.6691E-01 4.3295E-01
|
|
4.5116E-01 4.9985E-01 5.9865E-01 6.5188E-01 8.9950E-01 9.2744E-01
|
|
Non-SCF case, kpt 43 ( 0.15000 -0.15000 0.50000), residuals and eigenvalues=
|
|
1.27E-21 3.35E-21 2.74E-21 6.76E-21 2.44E-21 3.51E-21 9.42E-21 2.11E-21
|
|
5.32E-21 6.93E-23 2.38E-21 7.15E-21 2.54E-21 9.38E-22 2.85E-21 1.11E-21
|
|
1.54E-21 7.01E-22 8.27E-22 4.37E-21 4.58E-21 5.17E-21 1.46E-18 1.16E-15
|
|
-2.9081E+00 -2.8026E+00 -1.6814E+00 -1.6624E+00 -1.6375E+00 -1.5669E+00
|
|
-1.5470E+00 -1.5350E+00 1.6852E-01 2.2596E-01 2.2906E-01 2.3680E-01
|
|
2.8105E-01 2.9756E-01 3.0423E-01 3.3993E-01 3.7147E-01 4.3120E-01
|
|
4.3390E-01 4.8202E-01 5.9635E-01 6.5109E-01 9.2561E-01 9.5357E-01
|
|
Non-SCF case, kpt 44 ( 0.12500 -0.12500 0.50000), residuals and eigenvalues=
|
|
4.31E-21 7.16E-21 3.30E-21 2.39E-21 6.20E-21 3.65E-21 2.99E-21 7.75E-21
|
|
4.24E-22 1.31E-21 1.67E-21 1.13E-21 1.50E-21 7.10E-21 1.31E-21 3.59E-21
|
|
6.87E-21 6.19E-22 5.82E-21 6.58E-21 9.41E-22 2.70E-21 5.21E-10 3.99E-08
|
|
-2.9082E+00 -2.8028E+00 -1.6816E+00 -1.6626E+00 -1.6372E+00 -1.5672E+00
|
|
-1.5471E+00 -1.5345E+00 1.6391E-01 2.1994E-01 2.2258E-01 2.4791E-01
|
|
2.8468E-01 2.9737E-01 3.0761E-01 3.4021E-01 3.7717E-01 4.1217E-01
|
|
4.3407E-01 4.6459E-01 5.9462E-01 6.5057E-01 9.5209E-01 9.7308E-01
|
|
Non-SCF case, kpt 45 ( 0.10000 -0.10000 0.50000), residuals and eigenvalues=
|
|
7.30E-21 3.39E-21 7.21E-21 6.12E-21 2.28E-21 8.28E-21 3.92E-21 8.34E-21
|
|
1.36E-21 2.74E-21 9.22E-21 1.76E-21 3.87E-21 1.99E-21 8.55E-21 8.95E-21
|
|
3.67E-22 9.77E-22 3.15E-21 1.88E-21 3.11E-21 2.68E-21 7.94E-12 2.51E-09
|
|
-2.9083E+00 -2.8029E+00 -1.6814E+00 -1.6627E+00 -1.6364E+00 -1.5672E+00
|
|
-1.5472E+00 -1.5336E+00 1.5971E-01 2.1461E-01 2.1724E-01 2.5989E-01
|
|
2.8788E-01 2.9243E-01 3.1828E-01 3.4045E-01 3.8285E-01 3.9377E-01
|
|
4.3439E-01 4.4808E-01 5.9340E-01 6.5031E-01 9.7805E-01 9.7850E-01
|
|
Non-SCF case, kpt 46 ( 0.07500 -0.07500 0.50000), residuals and eigenvalues=
|
|
2.31E-21 3.24E-21 1.54E-21 6.64E-21 6.72E-21 2.91E-21 9.57E-21 2.53E-21
|
|
9.67E-21 1.65E-22 3.05E-21 1.96E-21 1.24E-21 2.02E-21 1.29E-21 6.01E-21
|
|
4.65E-21 4.63E-22 1.60E-21 1.75E-21 8.53E-21 1.61E-21 2.17E-11 1.63E-08
|
|
-2.9084E+00 -2.8030E+00 -1.6816E+00 -1.6628E+00 -1.6368E+00 -1.5673E+00
|
|
-1.5472E+00 -1.5339E+00 1.5629E-01 2.1027E-01 2.1283E-01 2.7210E-01
|
|
2.8586E-01 2.9170E-01 3.2893E-01 3.4070E-01 3.7648E-01 3.8629E-01
|
|
4.3284E-01 4.3470E-01 5.9247E-01 6.5009E-01 9.8236E-01 9.9162E-01
|
|
Non-SCF case, kpt 47 ( 0.05000 -0.05000 0.50000), residuals and eigenvalues=
|
|
2.02E-21 2.53E-21 5.22E-21 1.83E-21 6.92E-21 3.17E-21 2.79E-21 2.96E-21
|
|
3.84E-21 2.26E-21 7.93E-21 1.79E-21 4.50E-21 1.26E-21 2.01E-21 1.03E-21
|
|
7.65E-22 6.02E-21 1.29E-21 8.47E-22 1.96E-21 2.40E-21 8.19E-14 5.74E-06
|
|
-2.9084E+00 -2.8030E+00 -1.6816E+00 -1.6628E+00 -1.6370E+00 -1.5673E+00
|
|
-1.5472E+00 -1.5341E+00 1.5388E-01 2.0718E-01 2.0973E-01 2.8227E-01
|
|
2.8494E-01 2.9286E-01 3.3901E-01 3.4102E-01 3.6076E-01 3.8887E-01
|
|
4.1954E-01 4.3495E-01 5.9190E-01 6.5004E-01 9.8582E-01 9.9312E-01
|
|
Non-SCF case, kpt 48 ( 0.02500 -0.02500 0.50000), residuals and eigenvalues=
|
|
3.68E-21 5.40E-21 3.26E-21 7.28E-21 8.30E-21 4.03E-21 1.80E-21 4.64E-21
|
|
3.55E-21 8.58E-21 3.26E-21 3.92E-22 5.56E-21 7.23E-21 2.95E-21 5.03E-21
|
|
6.83E-21 1.34E-21 3.63E-22 4.39E-21 3.20E-22 7.88E-21 1.02E-17 1.72E-16
|
|
-2.9085E+00 -2.8031E+00 -1.6814E+00 -1.6628E+00 -1.6368E+00 -1.5671E+00
|
|
-1.5471E+00 -1.5340E+00 1.5252E-01 2.0541E-01 2.0795E-01 2.8091E-01
|
|
2.9334E-01 2.9608E-01 3.4099E-01 3.4740E-01 3.4791E-01 3.9081E-01
|
|
4.0955E-01 4.3511E-01 5.9167E-01 6.5013E-01 9.8811E-01 9.9406E-01
|
|
Non-SCF case, kpt 49 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
|
|
3.45E-21 1.32E-21 5.06E-21 2.10E-21 5.36E-21 5.67E-21 5.06E-21 2.73E-21
|
|
2.86E-21 3.60E-21 2.58E-21 1.34E-21 1.16E-21 7.07E-21 9.06E-21 3.16E-21
|
|
8.71E-22 3.98E-21 2.41E-21 3.43E-21 9.99E-22 1.93E-21 1.02E-18 6.68E-21
|
|
-2.9085E+00 -2.8031E+00 -1.6813E+00 -1.6628E+00 -1.6368E+00 -1.5670E+00
|
|
-1.5471E+00 -1.5340E+00 1.5208E-01 2.0482E-01 2.0736E-01 2.8032E-01
|
|
2.9413E-01 3.0080E-01 3.4105E-01 3.4215E-01 3.5082E-01 3.9146E-01
|
|
4.0556E-01 4.3516E-01 5.9160E-01 6.5017E-01 9.8891E-01 9.9438E-01
|
|
Non-SCF case, kpt 50 ( 0.00000 0.00000 0.47500), residuals and eigenvalues=
|
|
2.78E-21 6.14E-21 4.13E-21 4.51E-21 2.77E-21 4.40E-21 8.32E-21 3.98E-21
|
|
3.05E-21 6.26E-21 7.87E-22 2.28E-21 7.53E-21 7.57E-21 1.19E-21 1.91E-21
|
|
8.93E-21 5.38E-21 3.70E-21 7.54E-21 4.43E-21 8.51E-21 3.09E-19 4.15E-17
|
|
-2.9085E+00 -2.8031E+00 -1.6818E+00 -1.6628E+00 -1.6370E+00 -1.5674E+00
|
|
-1.5471E+00 -1.5342E+00 1.5147E-01 2.0375E-01 2.0760E-01 2.8058E-01
|
|
2.9390E-01 3.0028E-01 3.3835E-01 3.4034E-01 3.4843E-01 3.9146E-01
|
|
4.0502E-01 4.3436E-01 5.9696E-01 6.5437E-01 9.9003E-01 9.9555E-01
|
|
Non-SCF case, kpt 51 ( 0.00000 0.00000 0.45000), residuals and eigenvalues=
|
|
4.44E-21 4.39E-21 2.10E-21 7.10E-21 1.98E-21 2.78E-21 4.47E-21 7.10E-21
|
|
5.64E-21 1.06E-21 1.10E-21 6.14E-23 3.18E-21 8.12E-22 3.57E-21 1.85E-21
|
|
4.84E-21 9.09E-22 4.50E-21 2.32E-21 2.97E-21 4.62E-21 2.93E-18 1.22E-16
|
|
-2.9085E+00 -2.8032E+00 -1.6821E+00 -1.6626E+00 -1.6372E+00 -1.5676E+00
|
|
-1.5469E+00 -1.5343E+00 1.5082E-01 2.0141E-01 2.0829E-01 2.8135E-01
|
|
2.9319E-01 2.9962E-01 3.2810E-01 3.3819E-01 3.4214E-01 3.9136E-01
|
|
4.0433E-01 4.3197E-01 6.1253E-01 6.6707E-01 9.9342E-01 9.9908E-01
|
|
Non-SCF case, kpt 52 ( 0.00000 0.00000 0.42500), residuals and eigenvalues=
|
|
2.80E-21 8.70E-21 1.77E-21 4.10E-21 1.65E-21 2.99E-21 6.22E-21 5.72E-21
|
|
8.43E-21 5.64E-21 7.62E-22 3.87E-21 1.01E-21 8.53E-21 1.94E-21 5.80E-21
|
|
9.80E-22 2.97E-21 3.16E-21 4.69E-21 3.48E-22 1.31E-21 8.60E-19 7.89E-16
|
|
-2.9086E+00 -2.8032E+00 -1.6817E+00 -1.6623E+00 -1.6369E+00 -1.5672E+00
|
|
-1.5466E+00 -1.5341E+00 1.5026E-01 1.9775E-01 2.0947E-01 2.8261E-01
|
|
2.9169E-01 2.9931E-01 3.1439E-01 3.3286E-01 3.3570E-01 3.9103E-01
|
|
4.0403E-01 4.2818E-01 6.3622E-01 6.8716E-01 9.9906E-01 1.0050E+00
|
|
Non-SCF case, kpt 53 ( 0.00000 0.00000 0.40000), residuals and eigenvalues=
|
|
5.31E-21 8.07E-21 1.54E-21 5.13E-21 4.72E-21 4.58E-21 4.38E-21 1.55E-21
|
|
1.49E-21 5.10E-22 8.26E-21 9.34E-22 4.40E-22 4.44E-21 2.46E-21 1.66E-21
|
|
3.64E-21 8.61E-22 4.97E-21 9.69E-22 1.06E-21 6.21E-21 2.28E-19 2.21E-13
|
|
-2.9087E+00 -2.8034E+00 -1.6805E+00 -1.6618E+00 -1.6361E+00 -1.5660E+00
|
|
-1.5462E+00 -1.5333E+00 1.4925E-01 1.9215E-01 2.1118E-01 2.8401E-01
|
|
2.8773E-01 2.9912E-01 3.0255E-01 3.2442E-01 3.3135E-01 3.9046E-01
|
|
4.0454E-01 4.2328E-01 6.6577E-01 7.1308E-01 1.0070E+00 1.0131E+00
|
|
Non-SCF case, kpt 54 ( 0.00000 0.00000 0.37500), residuals and eigenvalues=
|
|
5.07E-21 6.89E-21 1.80E-21 4.38E-21 6.79E-21 6.47E-21 2.20E-21 5.29E-21
|
|
2.89E-21 8.91E-22 6.46E-22 7.59E-22 4.46E-22 2.05E-21 6.72E-22 2.98E-21
|
|
5.62E-22 1.40E-21 1.07E-21 1.43E-21 6.59E-21 4.72E-21 2.27E-13 2.79E-17
|
|
-2.9089E+00 -2.8035E+00 -1.6791E+00 -1.6612E+00 -1.6351E+00 -1.5646E+00
|
|
-1.5456E+00 -1.5324E+00 1.4695E-01 1.8400E-01 2.1328E-01 2.7585E-01
|
|
2.8707E-01 2.9540E-01 3.0113E-01 3.1724E-01 3.2630E-01 3.8962E-01
|
|
4.0488E-01 4.1730E-01 6.9935E-01 7.4327E-01 1.0170E+00 1.0235E+00
|
|
Non-SCF case, kpt 55 ( 0.00000 0.00000 0.35000), residuals and eigenvalues=
|
|
3.59E-21 9.80E-21 9.72E-22 2.04E-21 5.50E-21 1.46E-21 8.65E-21 2.26E-21
|
|
2.48E-21 7.33E-21 2.16E-21 4.91E-21 8.78E-22 9.58E-22 5.64E-21 5.63E-21
|
|
1.76E-21 3.48E-21 5.94E-21 1.08E-21 8.75E-21 1.61E-21 1.92E-13 1.20E-11
|
|
-2.9090E+00 -2.8037E+00 -1.6784E+00 -1.6606E+00 -1.6346E+00 -1.5638E+00
|
|
-1.5450E+00 -1.5320E+00 1.4240E-01 1.7308E-01 2.1562E-01 2.6331E-01
|
|
2.8896E-01 2.9379E-01 3.0039E-01 3.1228E-01 3.2039E-01 3.8852E-01
|
|
4.0401E-01 4.1029E-01 7.3571E-01 7.7653E-01 1.0289E+00 1.0357E+00
|
|
Non-SCF case, kpt 56 ( 0.00000 0.00000 0.32500), residuals and eigenvalues=
|
|
5.33E-21 8.76E-21 2.55E-21 3.43E-21 2.38E-21 1.67E-21 3.73E-21 3.70E-21
|
|
1.81E-21 8.75E-21 1.03E-21 8.54E-22 1.80E-21 3.83E-22 5.84E-21 5.41E-21
|
|
8.31E-22 3.18E-21 1.57E-21 3.26E-21 1.34E-21 1.86E-21 4.01E-13 1.60E-16
|
|
-2.9092E+00 -2.8039E+00 -1.6776E+00 -1.6600E+00 -1.6341E+00 -1.5628E+00
|
|
-1.5444E+00 -1.5315E+00 1.3552E-01 1.6014E-01 2.1824E-01 2.5336E-01
|
|
2.8954E-01 2.9459E-01 2.9945E-01 3.0977E-01 3.1429E-01 3.8734E-01
|
|
4.0269E-01 4.0284E-01 7.7437E-01 8.1233E-01 1.0426E+00 1.0498E+00
|
|
Non-SCF case, kpt 57 ( 0.00000 0.00000 0.30000), residuals and eigenvalues=
|
|
3.06E-21 3.95E-21 3.99E-21 3.73E-21 3.77E-21 1.03E-21 9.53E-22 4.93E-21
|
|
2.61E-21 6.91E-22 1.67E-21 4.76E-21 4.03E-21 1.10E-21 8.08E-21 7.75E-22
|
|
8.64E-21 6.31E-21 5.62E-21 1.12E-21 7.16E-21 2.53E-22 7.36E-20 4.04E-14
|
|
-2.9094E+00 -2.8041E+00 -1.6766E+00 -1.6593E+00 -1.6334E+00 -1.5617E+00
|
|
-1.5436E+00 -1.5309E+00 1.2590E-01 1.4569E-01 2.2113E-01 2.4699E-01
|
|
2.8875E-01 2.9710E-01 2.9882E-01 3.0592E-01 3.1149E-01 3.8621E-01
|
|
3.9472E-01 4.0175E-01 8.1461E-01 8.4987E-01 1.0581E+00 1.0656E+00
|
|
Non-SCF case, kpt 58 ( 0.00000 0.00000 0.27500), residuals and eigenvalues=
|
|
4.08E-21 3.61E-21 3.31E-21 1.73E-21 8.87E-21 1.67E-21 4.35E-21 3.75E-21
|
|
8.23E-21 8.11E-21 1.79E-21 1.99E-21 5.56E-21 4.91E-21 6.77E-21 4.14E-21
|
|
6.37E-21 5.60E-21 9.56E-21 6.47E-22 2.13E-21 1.80E-21 2.05E-15 1.40E-12
|
|
-2.9096E+00 -2.8043E+00 -1.6763E+00 -1.6589E+00 -1.6331E+00 -1.5613E+00
|
|
-1.5432E+00 -1.5306E+00 1.1392E-01 1.3041E-01 2.2423E-01 2.4314E-01
|
|
2.8766E-01 2.9751E-01 2.9850E-01 3.0105E-01 3.1217E-01 3.8521E-01
|
|
3.8591E-01 4.0075E-01 8.5584E-01 8.8846E-01 1.0751E+00 1.0828E+00
|
|
Non-SCF case, kpt 59 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
|
|
7.00E-21 8.95E-21 3.75E-21 6.61E-21 4.77E-21 7.08E-21 5.38E-21 9.37E-21
|
|
7.00E-21 3.95E-22 1.46E-21 1.80E-21 4.65E-21 9.06E-21 7.42E-21 6.98E-21
|
|
2.45E-21 3.88E-21 3.08E-21 7.86E-21 9.36E-22 2.23E-21 1.52E-20 7.26E-20
|
|
-2.9098E+00 -2.8045E+00 -1.6759E+00 -1.6585E+00 -1.6327E+00 -1.5608E+00
|
|
-1.5428E+00 -1.5302E+00 1.0078E-01 1.1512E-01 2.2742E-01 2.4150E-01
|
|
2.8679E-01 2.9062E-01 2.9705E-01 3.0467E-01 3.1400E-01 3.7697E-01
|
|
3.8458E-01 4.0002E-01 8.9791E-01 9.2788E-01 1.0934E+00 1.1012E+00
|
|
Non-SCF case, kpt 60 ( 0.00000 0.00000 0.22500), residuals and eigenvalues=
|
|
6.71E-21 5.65E-21 6.31E-21 1.75E-21 2.09E-21 5.33E-21 1.45E-21 5.27E-21
|
|
2.06E-21 7.41E-21 6.52E-21 1.09E-21 6.98E-21 1.13E-21 1.47E-21 1.49E-21
|
|
6.55E-22 1.58E-21 1.21E-21 1.42E-21 3.93E-21 3.62E-21 1.87E-19 5.72E-18
|
|
-2.9100E+00 -2.8048E+00 -1.6752E+00 -1.6580E+00 -1.6321E+00 -1.5598E+00
|
|
-1.5422E+00 -1.5295E+00 8.7350E-02 1.0034E-01 2.3047E-01 2.4163E-01
|
|
2.8356E-01 2.8636E-01 2.9703E-01 3.0828E-01 3.1664E-01 3.6896E-01
|
|
3.8450E-01 3.9978E-01 9.4050E-01 9.6770E-01 1.1129E+00 1.1204E+00
|
|
Non-SCF case, kpt 61 ( 0.00000 0.00000 0.20000), residuals and eigenvalues=
|
|
3.00E-21 9.54E-21 4.10E-21 9.36E-21 8.29E-21 9.86E-21 6.28E-21 8.91E-21
|
|
2.68E-21 7.30E-22 6.24E-22 1.83E-21 9.53E-22 2.59E-21 4.61E-21 6.42E-21
|
|
8.59E-21 1.84E-21 7.84E-21 9.56E-21 9.99E-21 5.82E-21 4.67E-15 9.86E-17
|
|
-2.9102E+00 -2.8050E+00 -1.6743E+00 -1.6576E+00 -1.6314E+00 -1.5589E+00
|
|
-1.5417E+00 -1.5289E+00 7.4251E-02 8.6423E-02 2.3331E-01 2.4264E-01
|
|
2.7704E-01 2.8626E-01 2.9707E-01 3.1172E-01 3.1942E-01 3.6158E-01
|
|
3.8488E-01 3.9963E-01 9.8316E-01 1.0074E+00 1.1329E+00 1.1399E+00
|
|
Non-SCF case, kpt 62 ( 0.00000 0.00000 0.17500), residuals and eigenvalues=
|
|
5.83E-21 3.35E-21 2.36E-21 2.40E-21 5.81E-21 2.34E-21 6.12E-21 4.65E-21
|
|
1.87E-21 1.83E-21 1.18E-21 2.14E-21 8.57E-22 8.69E-21 6.76E-21 8.97E-22
|
|
5.54E-21 6.68E-21 6.09E-21 1.31E-21 7.71E-21 7.96E-21 2.10E-16 6.64E-15
|
|
-2.9104E+00 -2.8052E+00 -1.6738E+00 -1.6572E+00 -1.6310E+00 -1.5582E+00
|
|
-1.5413E+00 -1.5285E+00 6.1966E-02 7.3645E-02 2.3590E-01 2.4389E-01
|
|
2.7103E-01 2.8640E-01 2.9668E-01 3.1493E-01 3.2193E-01 3.5481E-01
|
|
3.8561E-01 3.9911E-01 1.0254E+00 1.0463E+00 1.1528E+00 1.1590E+00
|
|
Non-SCF case, kpt 63 ( 0.00000 0.00000 0.15000), residuals and eigenvalues=
|
|
3.24E-21 5.60E-21 3.21E-21 9.38E-21 5.20E-21 6.08E-21 3.00E-21 3.02E-21
|
|
1.95E-21 1.84E-21 6.68E-21 6.73E-22 1.94E-21 6.20E-22 1.84E-21 7.66E-21
|
|
2.50E-21 8.01E-21 2.18E-21 1.40E-21 8.50E-21 8.74E-21 1.99E-10 1.96E-09
|
|
-2.9106E+00 -2.8054E+00 -1.6734E+00 -1.6569E+00 -1.6308E+00 -1.5577E+00
|
|
-1.5410E+00 -1.5282E+00 5.0843E-02 6.2226E-02 2.3822E-01 2.4506E-01
|
|
2.6569E-01 2.8689E-01 2.9602E-01 3.1786E-01 3.2398E-01 3.4880E-01
|
|
3.8675E-01 3.9838E-01 1.0666E+00 1.0839E+00 1.1719E+00 1.1767E+00
|
|
Non-SCF case, kpt 64 ( 0.00000 0.00000 0.12500), residuals and eigenvalues=
|
|
4.52E-21 6.55E-21 3.50E-21 4.60E-21 2.28E-21 8.75E-21 3.41E-21 2.09E-21
|
|
7.25E-21 7.16E-21 3.84E-21 5.21E-21 8.97E-21 7.38E-21 1.79E-21 1.09E-21
|
|
5.49E-22 8.81E-21 1.26E-21 1.25E-21 5.57E-16 6.25E-15 9.95E-08 3.80E-06
|
|
-2.9108E+00 -2.8056E+00 -1.6733E+00 -1.6568E+00 -1.6306E+00 -1.5574E+00
|
|
-1.5407E+00 -1.5279E+00 4.1127E-02 5.2333E-02 2.4008E-01 2.4594E-01
|
|
2.6103E-01 2.8782E-01 2.9534E-01 3.2028E-01 3.2551E-01 3.4356E-01
|
|
3.8833E-01 3.9766E-01 1.1061E+00 1.1195E+00 1.1892E+00 1.1924E+00
|
|
Non-SCF case, kpt 65 ( 0.00000 0.00000 0.10000), residuals and eigenvalues=
|
|
1.31E-21 4.03E-21 5.12E-21 8.00E-21 7.14E-21 8.85E-21 1.05E-21 6.16E-21
|
|
7.94E-21 1.30E-21 6.24E-21 2.68E-21 3.92E-21 2.00E-21 2.14E-21 8.78E-22
|
|
3.77E-22 3.34E-21 1.53E-21 2.42E-21 3.36E-14 2.93E-15 4.29E-08 2.54E-08
|
|
-2.9109E+00 -2.8058E+00 -1.6732E+00 -1.6568E+00 -1.6304E+00 -1.5573E+00
|
|
-1.5407E+00 -1.5277E+00 3.2988E-02 4.4088E-02 2.4139E-01 2.4652E-01
|
|
2.5707E-01 2.8905E-01 2.9464E-01 3.2212E-01 3.2656E-01 3.3912E-01
|
|
3.9016E-01 3.9693E-01 1.1430E+00 1.1520E+00 1.2036E+00 1.2049E+00
|
|
Non-SCF case, kpt 66 ( 0.00000 0.00000 0.07500), residuals and eigenvalues=
|
|
6.18E-21 2.62E-21 2.51E-21 2.61E-21 4.04E-21 2.14E-21 7.27E-21 8.99E-21
|
|
2.56E-21 8.78E-22 2.39E-21 1.44E-21 5.14E-21 1.67E-21 2.27E-21 2.19E-21
|
|
2.61E-21 3.63E-21 9.69E-21 6.60E-21 2.07E-11 8.16E-10 7.44E-05 2.09E-08
|
|
-2.9111E+00 -2.8059E+00 -1.6735E+00 -1.6575E+00 -1.6304E+00 -1.5575E+00
|
|
-1.5413E+00 -1.5277E+00 2.6548E-02 3.7585E-02 2.4219E-01 2.4678E-01
|
|
2.5305E-01 2.9020E-01 2.9394E-01 3.2337E-01 3.2716E-01 3.3477E-01
|
|
3.9182E-01 3.9623E-01 1.1757E+00 1.1804E+00 1.2146E+00 1.2220E+00
|
|
Non-SCF case, kpt 67 ( 0.00000 0.00000 0.05000), residuals and eigenvalues=
|
|
8.23E-21 1.69E-21 6.12E-21 2.06E-21 3.58E-21 3.02E-21 8.26E-21 3.44E-21
|
|
8.58E-21 1.35E-21 1.98E-21 2.40E-21 1.28E-21 1.33E-21 3.64E-21 7.75E-21
|
|
8.26E-21 5.71E-21 2.32E-21 1.71E-21 9.49E-06 2.27E-09 2.67E-09 2.44E-08
|
|
-2.9112E+00 -2.8060E+00 -1.6747E+00 -1.6590E+00 -1.6314E+00 -1.5585E+00
|
|
-1.5426E+00 -1.5286E+00 2.1888E-02 3.2891E-02 2.4239E-01 2.4601E-01
|
|
2.4846E-01 2.9094E-01 2.9292E-01 3.2392E-01 3.2667E-01 3.3002E-01
|
|
3.9297E-01 3.9524E-01 1.2023E+00 1.2031E+00 1.2195E+00 1.2228E+00
|
|
Non-SCF case, kpt 68 ( 0.00000 0.00000 0.02500), residuals and eigenvalues=
|
|
2.68E-21 3.23E-21 2.03E-21 8.87E-21 8.58E-21 5.78E-21 2.51E-21 3.81E-21
|
|
5.09E-21 8.35E-22 7.50E-21 1.06E-21 5.11E-21 2.43E-21 6.69E-22 2.59E-21
|
|
8.06E-22 4.96E-21 3.28E-21 1.39E-21 2.09E-08 2.33E-05 1.82E-08 4.11E-08
|
|
-2.9112E+00 -2.8061E+00 -1.6766E+00 -1.6604E+00 -1.6332E+00 -1.5602E+00
|
|
-1.5438E+00 -1.5303E+00 1.9069E-02 3.0054E-02 2.4199E-01 2.4384E-01
|
|
2.4467E-01 2.9087E-01 2.9169E-01 3.2376E-01 3.2473E-01 3.2619E-01
|
|
3.9320E-01 3.9403E-01 1.2179E+00 1.2201E+00 1.2225E+00 1.2233E+00
|
|
Non-SCF case, kpt 69 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
4.50E-21 5.23E-21 1.81E-21 6.96E-21 2.85E-21 1.94E-21 5.86E-21 2.82E-21
|
|
4.24E-21 4.44E-21 9.33E-22 5.18E-21 1.76E-21 9.01E-21 1.27E-21 1.52E-21
|
|
3.19E-21 8.80E-21 7.45E-22 1.17E-21 3.38E-08 1.47E-09 2.12E-09 4.80E-08
|
|
-2.9113E+00 -2.8061E+00 -1.6774E+00 -1.6610E+00 -1.6340E+00 -1.5609E+00
|
|
-1.5443E+00 -1.5310E+00 1.8125E-02 2.9105E-02 2.4140E-01 2.4280E-01
|
|
2.4356E-01 2.9071E-01 2.9112E-01 3.2321E-01 3.2378E-01 3.2513E-01
|
|
3.9314E-01 3.9348E-01 1.2232E+00 1.2232E+00 1.2235E+00 1.2264E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.6910796, 2.6910796, 2.6910796, ]
|
|
- [ 2.6910796, -2.6910796, 2.6910796, ]
|
|
- [ 2.6910796, 2.6910796, -2.6910796, ]
|
|
lattice_lengths: [ 4.66109, 4.66109, 4.66109, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.7954217E+01
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.986E-21, diffor: 0.000E+00, }
|
|
etotal : -1.24369444E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.40845035E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.11532 14.442661 0.000000 0.000000 2.467002
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 0.000000 2.467002
|
|
Total magnetization (exact) 0.000000 0.000000 2.434406
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
Compensation charge over spherical meshes = 8.544143471263745
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-2.43674 0.25233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
|
|
0.25233 0.06780 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 ...
|
|
0.00000 0.00000 -1.82051 0.00000 0.00000 0.19470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.82079 0.00000 0.00000 0.19495 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.82051 0.00000 0.00000 0.19470 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.19470 0.00000 0.00000 2.90131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.19495 0.00000 0.00000 2.90112 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.19470 0.00000 0.00000 2.90131 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22824 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22852 0.00000 0.00000 ...
|
|
-0.00019 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23289 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22852 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01836 0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02372 -0.00000 -0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-2.34149 0.23789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 ...
|
|
0.23789 0.07003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 -1.73298 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.73301 0.00000 0.00000 0.12976 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.73298 0.00000 0.00000 0.12969 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.12969 0.00000 0.00000 2.96411 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.12976 0.00000 0.00000 2.96413 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12969 0.00000 0.00000 2.96411 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16568 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16557 0.00000 0.00000 ...
|
|
-0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16144 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16557 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02372 -0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01836 0.00000 0.00000 -0.02372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01836 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00173 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01836 0.00000 0.00000 0.02372 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01836 0.00000 0.00000 -0.02372 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 0.00000 0.03081 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00173 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01836 -0.00000 -0.00000 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01836 -0.00000 -0.00000 0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02372 0.00000 -0.00000 0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.02372 0.00000 0.00000 -0.03081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00100 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00173 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00173 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
1.99216 -0.07331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.07331 1.39656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00189 0.00000 ...
|
|
0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 2.01127 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00312 0.00000 0.00000 0.00837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00836 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00312 0.00000 0.00000 0.00837 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43201 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.42821 0.00000 0.00000 ...
|
|
-0.00000 -0.00189 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.30303 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.42821 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00005 0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.01365 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01365 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00097 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00012 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00012 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00011 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00011 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00938 ...
|
|
-0.00001 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00938 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00094 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00020 0.00000 -0.00000 -0.00520 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00020 0.00000 0.00000 0.00520 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00520 0.00000 -0.00000 0.00028 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00520 0.00000 0.00000 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.01596 ...
|
|
-0.00001 -0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.02729 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.02729 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.01596 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
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=== REAL PART:
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00097 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00011 ...
|
|
-0.00001 -0.00097 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00938 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00938 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00000 -0.00000 0.00000 ...
|
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... only 12 components have been written...
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=== IMAGINARY PART:
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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 0.00000 -0.00520 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00020 0.00000 -0.00000 0.00520 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
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|
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00520 0.00000 0.00000 0.00028 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00520 -0.00000 0.00000 -0.00028 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.01596 -0.00000 -0.00000 ...
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|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.01596 -0.00000 -0.00000 -0.00000 ...
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|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.02729 ...
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0.00001 0.00094 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02729 -0.00000 ...
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... only 12 components have been written...
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Atom # 1 - Component magn (z)
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=== REAL PART:
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-0.00161 -0.01391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 ...
|
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-0.01391 0.04002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00175 0.00000 ...
|
|
0.00000 0.00000 0.00027 0.00000 0.00000 -0.00212 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 -0.00213 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 -0.00212 0.00000 0.00000 0.00000 0.00000 ...
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|
0.00000 0.00000 -0.00212 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00213 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 -0.00212 0.00000 0.00000 -0.00062 0.00000 0.00000 0.00000 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.44284 0.00000 0.00000 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.45450 0.00000 0.00000 ...
|
|
-0.00002 -0.00175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.70387 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.45450 ...
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... only 12 components have been written...
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=== IMAGINARY PART:
|
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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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|
0.00000 0.00000 -0.00000 -0.00000 0.00023 -0.00000 -0.00000 0.00516 -0.00000 0.00000 -0.00000 -0.00000 ...
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|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00023 0.00000 -0.00000 -0.00516 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00516 -0.00000 -0.00000 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 ...
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|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00516 0.00000 0.00000 0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.01619 ...
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|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.01619 0.00000 -0.00000 ...
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... only 12 components have been written...
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|
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================================================================================
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|
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 39.578E-22; max= 99.865E-22
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0.0000 0.0000 0.0000 1 4.80029E-08 kpt; spin; max resid(k); each band:
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4.50E-21 5.23E-21 1.81E-21 6.96E-21 2.85E-21 1.94E-21 5.86E-21 2.82E-21
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4.24E-21 4.44E-21 9.33E-22 5.18E-21 1.76E-21 9.01E-21 1.27E-21 1.52E-21
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3.19E-21 8.80E-21 7.45E-22 1.17E-21 3.38E-08 1.47E-09 2.12E-09 4.80E-08
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0.0179 -0.0179 0.0179 1 2.69253E-05 kpt; spin; max resid(k); each band:
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5.42E-21 6.74E-21 8.20E-21 4.37E-21 5.80E-21 4.06E-21 7.74E-21 2.32E-21
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7.27E-22 3.66E-21 4.56E-21 6.31E-21 7.34E-21 1.91E-21 5.01E-21 6.07E-22
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5.00E-21 8.59E-22 4.85E-23 7.94E-22 9.95E-09 2.69E-05 4.75E-08 1.14E-08
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0.0357 -0.0357 0.0357 1 9.06602E-08 kpt; spin; max resid(k); each band:
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5.06E-21 5.40E-21 8.96E-21 3.85E-21 7.26E-21 8.27E-21 7.59E-21 5.48E-21
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1.24E-21 7.20E-22 9.52E-21 4.35E-21 5.90E-22 7.14E-21 1.14E-21 7.86E-22
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4.37E-21 4.09E-21 9.44E-21 8.71E-22 6.09E-10 3.55E-08 9.07E-08 5.26E-08
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0.0536 -0.0536 0.0536 1 2.03256E-06 kpt; spin; max resid(k); each band:
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5.46E-21 3.13E-21 3.76E-21 8.60E-21 2.32E-21 4.77E-21 6.25E-21 3.62E-21
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9.36E-21 7.04E-21 1.49E-21 7.22E-21 9.69E-21 4.16E-21 3.83E-21 7.69E-22
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5.77E-22 4.57E-21 8.41E-22 7.90E-21 1.69E-12 1.11E-14 2.03E-06 4.87E-07
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0.0714 -0.0714 0.0714 1 2.09356E-04 kpt; spin; max resid(k); each band:
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1.52E-21 5.16E-21 2.36E-21 4.61E-21 9.31E-21 5.95E-21 9.69E-21 2.30E-21
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8.42E-21 7.43E-21 8.52E-22 1.52E-21 7.16E-21 3.34E-21 1.29E-21 5.81E-21
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5.96E-21 1.64E-21 4.54E-21 3.35E-21 4.29E-11 7.92E-14 2.09E-04 1.74E-04
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0.0893 -0.0893 0.0893 1 5.56038E-04 kpt; spin; max resid(k); each band:
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5.22E-21 2.45E-21 5.16E-21 5.28E-21 4.58E-21 2.73E-21 3.29E-21 1.14E-21
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7.99E-22 1.57E-21 2.67E-21 2.10E-21 7.42E-21 4.94E-21 8.40E-22 1.19E-21
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2.70E-21 7.96E-21 4.99E-22 1.64E-21 1.38E-12 3.46E-12 4.69E-05 5.56E-04
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0.1071 -0.1071 0.1071 1 1.02596E-04 kpt; spin; max resid(k); each band:
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4.38E-21 5.45E-21 5.31E-21 7.02E-21 2.35E-21 3.22E-21 9.28E-21 4.69E-21
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1.51E-21 5.01E-21 6.75E-21 8.58E-21 2.59E-21 3.62E-21 2.67E-21 3.47E-21
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5.95E-21 3.56E-21 5.28E-22 2.45E-21 8.85E-14 4.21E-13 6.20E-06 1.03E-04
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0.1250 -0.1250 0.1250 1 5.38985E-06 kpt; spin; max resid(k); each band:
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9.82E-21 8.93E-21 3.96E-21 6.88E-21 8.57E-21 2.12E-21 8.85E-21 7.99E-21
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8.43E-21 7.36E-21 1.31E-21 3.90E-21 2.07E-21 1.87E-21 1.14E-21 2.26E-21
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3.91E-22 1.44E-21 2.43E-21 5.29E-22 1.19E-13 9.63E-13 5.39E-06 3.85E-06
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0.1429 -0.1429 0.1429 1 1.95757E-07 kpt; spin; max resid(k); each band:
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2.13E-21 4.64E-21 5.49E-21 9.45E-21 4.72E-21 3.59E-21 9.60E-21 8.85E-21
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5.65E-21 5.44E-21 5.69E-22 1.36E-21 6.72E-22 1.09E-21 4.20E-21 1.61E-21
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7.66E-22 1.61E-21 2.13E-21 8.41E-22 6.26E-17 6.46E-14 1.27E-07 1.96E-07
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0.1607 -0.1607 0.1607 1 1.03046E-06 kpt; spin; max resid(k); each band:
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4.01E-21 7.72E-21 3.94E-21 3.89E-21 2.22E-21 2.19E-21 4.22E-21 1.63E-21
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9.12E-21 9.86E-22 9.27E-22 5.87E-21 1.23E-21 8.77E-22 9.32E-21 3.74E-21
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6.07E-22 7.16E-22 6.07E-21 5.81E-21 8.33E-13 4.66E-09 1.03E-06 7.29E-07
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0.1786 -0.1786 0.1786 1 2.15437E-05 kpt; spin; max resid(k); each band:
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5.49E-21 6.09E-21 2.61E-21 3.56E-21 2.47E-21 4.16E-21 2.42E-21 6.22E-21
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3.51E-21 1.35E-21 2.12E-21 4.88E-21 8.63E-22 1.11E-21 1.31E-21 1.27E-21
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8.57E-21 1.18E-21 1.67E-21 1.68E-21 5.31E-14 3.06E-08 2.15E-05 4.82E-06
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0.1964 -0.1964 0.1964 1 2.90072E-07 kpt; spin; max resid(k); each band:
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3.57E-21 3.61E-21 7.87E-21 4.11E-21 7.33E-21 4.25E-21 2.66E-21 1.86E-21
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2.77E-21 7.63E-22 1.15E-21 1.07E-21 3.39E-21 5.85E-21 3.35E-21 1.69E-21
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4.56E-21 1.93E-21 9.21E-22 1.88E-21 7.50E-15 3.87E-10 2.90E-07 4.60E-10
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0.2143 -0.2143 0.2143 1 8.33027E-08 kpt; spin; max resid(k); each band:
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4.69E-21 3.57E-21 3.20E-21 2.63E-21 3.25E-21 2.88E-21 4.09E-21 2.79E-21
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1.80E-21 9.63E-22 1.76E-21 4.24E-21 4.98E-21 1.00E-21 5.91E-22 7.16E-21
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4.09E-22 2.15E-21 3.61E-21 7.58E-21 3.25E-16 1.28E-11 1.30E-11 8.33E-08
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0.2321 -0.2321 0.2321 1 4.09591E-06 kpt; spin; max resid(k); each band:
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2.61E-21 2.96E-21 3.25E-21 7.24E-21 1.64E-21 4.38E-21 7.06E-21 1.85E-21
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4.56E-21 2.54E-22 4.80E-21 3.52E-21 3.29E-21 2.04E-21 5.25E-21 1.61E-21
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4.22E-21 6.41E-22 3.18E-21 8.33E-22 2.86E-14 3.55E-14 7.99E-15 4.10E-06
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0.2500 -0.2500 0.2500 1 7.19362E-07 kpt; spin; max resid(k); each band:
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5.59E-21 6.16E-21 2.63E-21 3.16E-21 2.84E-21 4.86E-21 2.76E-21 5.04E-21
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8.36E-21 7.02E-21 1.21E-21 5.08E-21 8.52E-21 9.13E-21 1.14E-21 1.72E-21
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2.05E-21 1.07E-21 2.57E-21 1.88E-21 7.03E-18 4.25E-18 2.07E-16 7.19E-07
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0.2679 -0.2679 0.2679 1 9.72593E-05 kpt; spin; max resid(k); each band:
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8.61E-21 2.70E-21 3.30E-21 2.18E-21 5.53E-21 8.18E-21 1.82E-21 6.44E-21
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1.54E-21 4.72E-22 1.95E-21 2.15E-21 4.37E-21 6.68E-21 4.34E-21 1.00E-21
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3.76E-21 5.50E-21 3.56E-21 4.64E-21 5.04E-14 7.26E-14 5.45E-07 9.73E-05
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0.2857 -0.2857 0.2857 1 3.76718E-12 kpt; spin; max resid(k); each band:
|
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3.92E-21 8.87E-21 3.69E-21 3.68E-21 3.07E-21 8.55E-21 2.22E-21 7.06E-21
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|
5.38E-21 5.18E-21 2.20E-21 8.85E-22 3.06E-21 6.36E-21 4.83E-21 1.64E-21
|
|
5.77E-21 1.17E-21 7.20E-21 2.27E-21 1.48E-18 3.29E-19 2.85E-12 3.77E-12
|
|
0.3036 -0.3036 0.3036 1 2.17396E-11 kpt; spin; max resid(k); each band:
|
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6.28E-21 3.55E-21 1.64E-21 1.88E-21 8.08E-21 8.28E-21 8.74E-21 5.97E-21
|
|
1.08E-21 9.33E-22 4.16E-21 9.77E-21 4.83E-21 2.21E-21 2.09E-22 4.99E-21
|
|
9.84E-22 1.58E-21 9.20E-22 5.50E-21 9.03E-16 2.26E-16 2.17E-11 2.13E-12
|
|
0.3214 -0.3214 0.3214 1 1.80976E-17 kpt; spin; max resid(k); each band:
|
|
9.62E-21 5.95E-21 3.99E-21 9.11E-21 3.17E-21 1.81E-21 4.69E-21 4.25E-21
|
|
4.19E-22 3.38E-21 1.91E-22 5.70E-21 6.18E-21 5.63E-22 9.74E-22 9.01E-22
|
|
7.63E-21 2.14E-21 1.45E-21 1.90E-21 8.87E-21 1.65E-21 1.84E-18 1.81E-17
|
|
0.3393 -0.3393 0.3393 1 2.86724E-20 kpt; spin; max resid(k); each band:
|
|
3.60E-21 6.32E-21 2.17E-21 2.19E-21 7.62E-21 4.90E-21 1.74E-21 2.02E-21
|
|
6.61E-22 3.34E-21 2.81E-21 6.96E-21 6.50E-21 1.85E-21 6.33E-21 1.24E-21
|
|
2.00E-21 6.97E-21 7.49E-21 4.34E-21 1.27E-21 2.51E-22 5.64E-21 2.87E-20
|
|
0.3571 -0.3571 0.3571 1 7.48644E-19 kpt; spin; max resid(k); each band:
|
|
3.24E-21 4.84E-21 5.60E-21 2.18E-21 3.14E-21 2.92E-21 6.93E-21 4.59E-21
|
|
1.41E-21 7.17E-21 5.69E-21 1.16E-21 2.29E-21 7.17E-21 1.21E-21 4.13E-21
|
|
6.24E-21 3.82E-21 1.70E-21 1.48E-21 1.95E-21 3.65E-21 1.31E-19 7.49E-19
|
|
0.3750 -0.3750 0.3750 1 9.92206E-21 kpt; spin; max resid(k); each band:
|
|
7.84E-21 7.65E-21 4.94E-21 4.52E-21 6.45E-21 5.72E-21 6.96E-21 3.93E-21
|
|
1.06E-21 3.74E-21 1.38E-21 1.08E-21 6.01E-22 6.44E-22 5.70E-21 7.33E-21
|
|
1.27E-21 1.47E-21 6.46E-21 7.48E-21 2.14E-21 9.92E-21 6.51E-21 1.14E-21
|
|
0.3929 -0.3929 0.3929 1 8.80756E-21 kpt; spin; max resid(k); each band:
|
|
4.67E-21 8.30E-21 6.02E-21 6.55E-21 5.79E-21 4.44E-21 4.97E-21 6.15E-21
|
|
2.01E-21 2.28E-21 9.44E-22 1.70E-21 1.90E-21 4.99E-21 5.25E-21 3.84E-21
|
|
3.45E-21 7.82E-22 2.92E-21 8.13E-21 8.81E-21 4.22E-21 4.60E-21 3.60E-21
|
|
0.4107 -0.4107 0.4107 1 9.78000E-21 kpt; spin; max resid(k); each band:
|
|
9.78E-21 3.15E-21 9.63E-21 5.60E-21 2.18E-21 4.80E-21 2.78E-21 8.49E-21
|
|
1.91E-21 6.14E-21 2.68E-21 3.37E-21 2.72E-21 4.39E-21 1.98E-21 1.01E-21
|
|
2.46E-21 2.03E-21 9.34E-22 2.10E-21 4.93E-21 3.17E-21 4.09E-21 6.94E-21
|
|
0.4286 -0.4286 0.4286 1 9.52030E-21 kpt; spin; max resid(k); each band:
|
|
4.43E-21 4.79E-21 2.15E-21 4.36E-21 6.45E-21 3.87E-21 2.71E-21 8.79E-21
|
|
1.18E-21 3.09E-22 3.15E-21 3.73E-21 1.66E-21 9.52E-21 6.43E-21 3.79E-21
|
|
9.13E-21 2.25E-21 6.44E-21 8.47E-21 1.51E-21 9.33E-21 1.99E-21 3.72E-21
|
|
0.4464 -0.4464 0.4464 1 9.94263E-21 kpt; spin; max resid(k); each band:
|
|
2.20E-21 4.91E-21 9.94E-21 3.66E-21 7.53E-21 7.43E-21 1.64E-21 1.89E-21
|
|
1.66E-21 2.02E-21 1.77E-21 1.83E-21 1.56E-21 1.20E-21 1.63E-21 1.84E-21
|
|
9.65E-22 1.17E-21 2.62E-21 1.46E-21 2.83E-21 6.68E-21 8.85E-21 6.20E-21
|
|
0.4643 -0.4643 0.4643 1 9.30586E-21 kpt; spin; max resid(k); each band:
|
|
5.86E-21 3.67E-21 9.31E-21 4.08E-21 8.78E-21 3.32E-21 4.66E-21 2.47E-21
|
|
4.06E-21 1.82E-21 2.15E-21 8.82E-21 2.33E-21 2.44E-21 5.61E-22 5.96E-21
|
|
4.93E-22 4.10E-21 8.14E-21 2.22E-21 7.16E-21 5.20E-21 3.84E-21 1.42E-21
|
|
0.4821 -0.4821 0.4821 1 9.24621E-21 kpt; spin; max resid(k); each band:
|
|
5.88E-21 8.49E-21 9.16E-21 4.63E-21 4.07E-21 7.29E-21 3.42E-21 5.60E-21
|
|
4.00E-22 5.60E-21 3.92E-21 3.22E-21 9.09E-22 2.00E-21 5.64E-22 1.16E-21
|
|
4.35E-21 1.18E-21 5.40E-21 8.77E-21 1.07E-21 9.25E-21 5.36E-21 2.79E-21
|
|
0.5000 -0.5000 0.5000 1 8.71170E-21 kpt; spin; max resid(k); each band:
|
|
5.58E-21 4.36E-21 9.79E-22 1.26E-21 4.89E-21 7.76E-22 7.77E-22 2.55E-21
|
|
8.71E-21 6.46E-21 4.70E-21 5.49E-21 8.56E-22 4.01E-21 1.18E-21 5.26E-21
|
|
5.07E-21 7.78E-21 6.46E-21 2.46E-21 1.38E-21 9.46E-22 3.76E-22 3.49E-21
|
|
0.4750 -0.4750 0.5000 1 9.62615E-21 kpt; spin; max resid(k); each band:
|
|
5.58E-21 4.29E-21 1.64E-21 2.12E-21 9.63E-21 9.10E-22 1.94E-21 7.95E-21
|
|
1.18E-22 9.95E-22 2.96E-21 1.92E-21 8.42E-22 7.69E-21 9.45E-21 1.60E-21
|
|
1.58E-21 6.38E-21 4.72E-21 4.18E-21 8.58E-21 7.38E-22 3.52E-21 4.33E-21
|
|
0.4500 -0.4500 0.5000 1 9.98648E-21 kpt; spin; max resid(k); each band:
|
|
9.16E-21 6.59E-21 5.27E-21 7.07E-21 7.65E-21 4.88E-21 8.05E-21 3.69E-21
|
|
1.65E-21 4.34E-21 1.09E-21 6.14E-22 1.44E-21 9.61E-21 8.48E-21 4.26E-21
|
|
7.28E-22 8.41E-21 9.99E-21 2.71E-21 6.03E-21 2.67E-21 4.82E-21 1.52E-21
|
|
0.4250 -0.4250 0.5000 1 9.27837E-21 kpt; spin; max resid(k); each band:
|
|
8.68E-21 3.82E-21 7.43E-21 1.83E-21 5.66E-21 2.95E-21 8.35E-21 2.84E-21
|
|
2.49E-21 1.58E-21 5.57E-21 8.19E-22 3.10E-21 4.39E-21 1.69E-21 2.81E-21
|
|
9.28E-21 1.47E-21 4.29E-21 2.33E-21 4.17E-21 1.84E-21 5.52E-21 3.86E-21
|
|
0.4000 -0.4000 0.5000 1 9.96068E-21 kpt; spin; max resid(k); each band:
|
|
8.09E-21 5.20E-21 4.00E-21 1.79E-21 4.34E-21 7.78E-21 5.87E-21 4.32E-21
|
|
2.04E-21 1.34E-21 5.82E-21 3.45E-21 1.23E-21 9.96E-21 1.35E-21 9.55E-22
|
|
2.88E-21 7.10E-22 8.18E-21 1.46E-21 5.72E-21 2.34E-21 5.96E-21 3.68E-21
|
|
0.3750 -0.3750 0.5000 1 8.96725E-21 kpt; spin; max resid(k); each band:
|
|
8.97E-21 3.24E-21 1.97E-21 3.13E-21 8.51E-21 3.65E-21 2.32E-21 6.80E-21
|
|
1.60E-21 1.86E-21 8.85E-21 6.51E-21 7.37E-22 5.05E-21 1.65E-21 1.52E-21
|
|
6.54E-21 3.03E-21 1.48E-21 2.91E-21 1.40E-21 5.82E-21 6.65E-21 5.48E-21
|
|
0.3500 -0.3500 0.5000 1 9.08017E-21 kpt; spin; max resid(k); each band:
|
|
9.08E-21 5.97E-21 1.62E-21 4.47E-21 2.85E-21 5.43E-21 2.38E-21 3.31E-21
|
|
7.98E-22 1.43E-21 8.12E-22 2.30E-21 9.14E-22 4.30E-21 5.34E-21 1.82E-22
|
|
4.77E-21 6.50E-21 1.91E-21 9.62E-22 6.88E-21 1.29E-21 3.27E-21 5.58E-21
|
|
0.3250 -0.3250 0.5000 1 3.89435E-20 kpt; spin; max resid(k); each band:
|
|
7.20E-21 4.41E-21 2.49E-21 1.56E-21 1.63E-21 2.10E-21 5.11E-21 6.05E-21
|
|
1.44E-21 9.68E-21 7.49E-21 6.92E-21 5.08E-21 1.37E-21 6.87E-22 5.31E-21
|
|
4.89E-21 5.48E-22 9.11E-21 1.57E-21 7.31E-21 9.93E-21 4.13E-21 3.89E-20
|
|
0.3000 -0.3000 0.5000 1 9.40403E-21 kpt; spin; max resid(k); each band:
|
|
9.09E-21 3.77E-21 9.03E-21 7.15E-21 1.30E-21 2.85E-21 4.95E-21 1.98E-21
|
|
3.55E-21 2.96E-21 8.96E-22 3.56E-21 9.05E-22 1.13E-21 9.40E-21 9.85E-22
|
|
3.19E-21 7.63E-21 3.19E-21 6.28E-21 7.69E-22 7.68E-21 4.69E-21 9.15E-21
|
|
0.2750 -0.2750 0.5000 1 9.57261E-21 kpt; spin; max resid(k); each band:
|
|
2.32E-21 4.79E-21 6.29E-21 2.40E-21 3.81E-21 5.91E-21 5.04E-21 9.57E-21
|
|
1.24E-21 9.36E-21 4.35E-21 4.97E-21 4.72E-21 6.95E-22 1.47E-21 6.99E-22
|
|
2.69E-21 2.38E-21 1.46E-21 7.00E-21 2.86E-21 6.16E-21 2.89E-21 2.04E-21
|
|
0.2500 -0.2500 0.5000 1 5.31121E-20 kpt; spin; max resid(k); each band:
|
|
3.12E-21 3.74E-21 7.25E-21 6.78E-21 5.12E-21 9.21E-21 9.76E-21 1.58E-21
|
|
1.46E-21 4.59E-21 1.88E-21 3.31E-21 5.42E-21 5.88E-21 8.29E-22 3.93E-21
|
|
7.95E-21 2.58E-21 5.81E-21 1.48E-21 1.38E-21 7.85E-21 2.15E-21 5.31E-20
|
|
0.2250 -0.2250 0.5000 1 8.26084E-21 kpt; spin; max resid(k); each band:
|
|
7.93E-21 2.82E-21 5.37E-21 2.10E-21 6.39E-21 2.16E-21 4.55E-21 2.34E-21
|
|
9.93E-22 2.12E-21 1.67E-21 6.18E-21 4.57E-21 6.60E-21 2.93E-21 2.72E-21
|
|
4.12E-22 6.97E-21 2.36E-21 7.35E-21 2.52E-21 8.26E-21 4.46E-21 7.74E-21
|
|
0.2000 -0.2000 0.5000 1 2.87741E-15 kpt; spin; max resid(k); each band:
|
|
2.88E-21 4.94E-21 1.91E-21 2.64E-21 2.51E-21 2.87E-21 2.34E-21 3.04E-21
|
|
4.27E-21 8.58E-22 7.60E-21 2.85E-21 2.09E-21 1.10E-21 6.05E-21 1.09E-21
|
|
7.15E-21 9.38E-22 1.30E-21 1.04E-21 3.00E-21 1.11E-21 4.66E-21 2.88E-15
|
|
0.1750 -0.1750 0.5000 1 2.87991E-10 kpt; spin; max resid(k); each band:
|
|
6.92E-21 5.24E-21 9.57E-21 6.78E-21 2.12E-21 2.94E-21 6.25E-21 8.89E-21
|
|
5.95E-21 6.21E-21 1.15E-21 6.14E-21 2.33E-21 1.08E-21 6.42E-22 4.31E-21
|
|
5.11E-22 9.86E-21 2.16E-21 2.56E-21 3.36E-22 4.28E-21 2.49E-13 2.88E-10
|
|
0.1500 -0.1500 0.5000 1 1.15562E-15 kpt; spin; max resid(k); each band:
|
|
1.27E-21 3.35E-21 2.74E-21 6.76E-21 2.44E-21 3.51E-21 9.42E-21 2.11E-21
|
|
5.32E-21 6.93E-23 2.38E-21 7.15E-21 2.54E-21 9.38E-22 2.85E-21 1.11E-21
|
|
1.54E-21 7.01E-22 8.27E-22 4.37E-21 4.58E-21 5.17E-21 1.46E-18 1.16E-15
|
|
0.1250 -0.1250 0.5000 1 3.98898E-08 kpt; spin; max resid(k); each band:
|
|
4.31E-21 7.16E-21 3.30E-21 2.39E-21 6.20E-21 3.65E-21 2.99E-21 7.75E-21
|
|
4.24E-22 1.31E-21 1.67E-21 1.13E-21 1.50E-21 7.10E-21 1.31E-21 3.59E-21
|
|
6.87E-21 6.19E-22 5.82E-21 6.58E-21 9.41E-22 2.70E-21 5.21E-10 3.99E-08
|
|
0.1000 -0.1000 0.5000 1 2.51312E-09 kpt; spin; max resid(k); each band:
|
|
7.30E-21 3.39E-21 7.21E-21 6.12E-21 2.28E-21 8.28E-21 3.92E-21 8.34E-21
|
|
1.36E-21 2.74E-21 9.22E-21 1.76E-21 3.87E-21 1.99E-21 8.55E-21 8.95E-21
|
|
3.67E-22 9.77E-22 3.15E-21 1.88E-21 3.11E-21 2.68E-21 7.94E-12 2.51E-09
|
|
0.0750 -0.0750 0.5000 1 1.63147E-08 kpt; spin; max resid(k); each band:
|
|
2.31E-21 3.24E-21 1.54E-21 6.64E-21 6.72E-21 2.91E-21 9.57E-21 2.53E-21
|
|
9.67E-21 1.65E-22 3.05E-21 1.96E-21 1.24E-21 2.02E-21 1.29E-21 6.01E-21
|
|
4.65E-21 4.63E-22 1.60E-21 1.75E-21 8.53E-21 1.61E-21 2.17E-11 1.63E-08
|
|
0.0500 -0.0500 0.5000 1 5.74027E-06 kpt; spin; max resid(k); each band:
|
|
2.02E-21 2.53E-21 5.22E-21 1.83E-21 6.92E-21 3.17E-21 2.79E-21 2.96E-21
|
|
3.84E-21 2.26E-21 7.93E-21 1.79E-21 4.50E-21 1.26E-21 2.01E-21 1.03E-21
|
|
7.65E-22 6.02E-21 1.29E-21 8.47E-22 1.96E-21 2.40E-21 8.19E-14 5.74E-06
|
|
0.0250 -0.0250 0.5000 1 1.71924E-16 kpt; spin; max resid(k); each band:
|
|
3.68E-21 5.40E-21 3.26E-21 7.28E-21 8.30E-21 4.03E-21 1.80E-21 4.64E-21
|
|
3.55E-21 8.58E-21 3.26E-21 3.92E-22 5.56E-21 7.23E-21 2.95E-21 5.03E-21
|
|
6.83E-21 1.34E-21 3.63E-22 4.39E-21 3.20E-22 7.88E-21 1.02E-17 1.72E-16
|
|
0.0000 0.0000 0.5000 1 1.01532E-18 kpt; spin; max resid(k); each band:
|
|
3.45E-21 1.32E-21 5.06E-21 2.10E-21 5.36E-21 5.67E-21 5.06E-21 2.73E-21
|
|
2.86E-21 3.60E-21 2.58E-21 1.34E-21 1.16E-21 7.07E-21 9.06E-21 3.16E-21
|
|
8.71E-22 3.98E-21 2.41E-21 3.43E-21 9.99E-22 1.93E-21 1.02E-18 6.68E-21
|
|
0.0000 0.0000 0.4750 1 4.15056E-17 kpt; spin; max resid(k); each band:
|
|
2.78E-21 6.14E-21 4.13E-21 4.51E-21 2.77E-21 4.40E-21 8.32E-21 3.98E-21
|
|
3.05E-21 6.26E-21 7.87E-22 2.28E-21 7.53E-21 7.57E-21 1.19E-21 1.91E-21
|
|
8.93E-21 5.38E-21 3.70E-21 7.54E-21 4.43E-21 8.51E-21 3.09E-19 4.15E-17
|
|
0.0000 0.0000 0.4500 1 1.21605E-16 kpt; spin; max resid(k); each band:
|
|
4.44E-21 4.39E-21 2.10E-21 7.10E-21 1.98E-21 2.78E-21 4.47E-21 7.10E-21
|
|
5.64E-21 1.06E-21 1.10E-21 6.14E-23 3.18E-21 8.12E-22 3.57E-21 1.85E-21
|
|
4.84E-21 9.09E-22 4.50E-21 2.32E-21 2.97E-21 4.62E-21 2.93E-18 1.22E-16
|
|
0.0000 0.0000 0.4250 1 7.88906E-16 kpt; spin; max resid(k); each band:
|
|
2.80E-21 8.70E-21 1.77E-21 4.10E-21 1.65E-21 2.99E-21 6.22E-21 5.72E-21
|
|
8.43E-21 5.64E-21 7.62E-22 3.87E-21 1.01E-21 8.53E-21 1.94E-21 5.80E-21
|
|
9.80E-22 2.97E-21 3.16E-21 4.69E-21 3.48E-22 1.31E-21 8.60E-19 7.89E-16
|
|
0.0000 0.0000 0.4000 1 2.20551E-13 kpt; spin; max resid(k); each band:
|
|
5.31E-21 8.07E-21 1.54E-21 5.13E-21 4.72E-21 4.58E-21 4.38E-21 1.55E-21
|
|
1.49E-21 5.10E-22 8.26E-21 9.34E-22 4.40E-22 4.44E-21 2.46E-21 1.66E-21
|
|
3.64E-21 8.61E-22 4.97E-21 9.69E-22 1.06E-21 6.21E-21 2.28E-19 2.21E-13
|
|
0.0000 0.0000 0.3750 1 2.27296E-13 kpt; spin; max resid(k); each band:
|
|
5.07E-21 6.89E-21 1.80E-21 4.38E-21 6.79E-21 6.47E-21 2.20E-21 5.29E-21
|
|
2.89E-21 8.91E-22 6.46E-22 7.59E-22 4.46E-22 2.05E-21 6.72E-22 2.98E-21
|
|
5.62E-22 1.40E-21 1.07E-21 1.43E-21 6.59E-21 4.72E-21 2.27E-13 2.79E-17
|
|
0.0000 0.0000 0.3500 1 1.20349E-11 kpt; spin; max resid(k); each band:
|
|
3.59E-21 9.80E-21 9.72E-22 2.04E-21 5.50E-21 1.46E-21 8.65E-21 2.26E-21
|
|
2.48E-21 7.33E-21 2.16E-21 4.91E-21 8.78E-22 9.58E-22 5.64E-21 5.63E-21
|
|
1.76E-21 3.48E-21 5.94E-21 1.08E-21 8.75E-21 1.61E-21 1.92E-13 1.20E-11
|
|
0.0000 0.0000 0.3250 1 4.01111E-13 kpt; spin; max resid(k); each band:
|
|
5.33E-21 8.76E-21 2.55E-21 3.43E-21 2.38E-21 1.67E-21 3.73E-21 3.70E-21
|
|
1.81E-21 8.75E-21 1.03E-21 8.54E-22 1.80E-21 3.83E-22 5.84E-21 5.41E-21
|
|
8.31E-22 3.18E-21 1.57E-21 3.26E-21 1.34E-21 1.86E-21 4.01E-13 1.60E-16
|
|
0.0000 0.0000 0.3000 1 4.03820E-14 kpt; spin; max resid(k); each band:
|
|
3.06E-21 3.95E-21 3.99E-21 3.73E-21 3.77E-21 1.03E-21 9.53E-22 4.93E-21
|
|
2.61E-21 6.91E-22 1.67E-21 4.76E-21 4.03E-21 1.10E-21 8.08E-21 7.75E-22
|
|
8.64E-21 6.31E-21 5.62E-21 1.12E-21 7.16E-21 2.53E-22 7.36E-20 4.04E-14
|
|
0.0000 0.0000 0.2750 1 1.40144E-12 kpt; spin; max resid(k); each band:
|
|
4.08E-21 3.61E-21 3.31E-21 1.73E-21 8.87E-21 1.67E-21 4.35E-21 3.75E-21
|
|
8.23E-21 8.11E-21 1.79E-21 1.99E-21 5.56E-21 4.91E-21 6.77E-21 4.14E-21
|
|
6.37E-21 5.60E-21 9.56E-21 6.47E-22 2.13E-21 1.80E-21 2.05E-15 1.40E-12
|
|
0.0000 0.0000 0.2500 1 7.25709E-20 kpt; spin; max resid(k); each band:
|
|
7.00E-21 8.95E-21 3.75E-21 6.61E-21 4.77E-21 7.08E-21 5.38E-21 9.37E-21
|
|
7.00E-21 3.95E-22 1.46E-21 1.80E-21 4.65E-21 9.06E-21 7.42E-21 6.98E-21
|
|
2.45E-21 3.88E-21 3.08E-21 7.86E-21 9.36E-22 2.23E-21 1.52E-20 7.26E-20
|
|
0.0000 0.0000 0.2250 1 5.72189E-18 kpt; spin; max resid(k); each band:
|
|
6.71E-21 5.65E-21 6.31E-21 1.75E-21 2.09E-21 5.33E-21 1.45E-21 5.27E-21
|
|
2.06E-21 7.41E-21 6.52E-21 1.09E-21 6.98E-21 1.13E-21 1.47E-21 1.49E-21
|
|
6.55E-22 1.58E-21 1.21E-21 1.42E-21 3.93E-21 3.62E-21 1.87E-19 5.72E-18
|
|
0.0000 0.0000 0.2000 1 4.66639E-15 kpt; spin; max resid(k); each band:
|
|
3.00E-21 9.54E-21 4.10E-21 9.36E-21 8.29E-21 9.86E-21 6.28E-21 8.91E-21
|
|
2.68E-21 7.30E-22 6.24E-22 1.83E-21 9.53E-22 2.59E-21 4.61E-21 6.42E-21
|
|
8.59E-21 1.84E-21 7.84E-21 9.56E-21 9.99E-21 5.82E-21 4.67E-15 9.86E-17
|
|
0.0000 0.0000 0.1750 1 6.64127E-15 kpt; spin; max resid(k); each band:
|
|
5.83E-21 3.35E-21 2.36E-21 2.40E-21 5.81E-21 2.34E-21 6.12E-21 4.65E-21
|
|
1.87E-21 1.83E-21 1.18E-21 2.14E-21 8.57E-22 8.69E-21 6.76E-21 8.97E-22
|
|
5.54E-21 6.68E-21 6.09E-21 1.31E-21 7.71E-21 7.96E-21 2.10E-16 6.64E-15
|
|
0.0000 0.0000 0.1500 1 1.96032E-09 kpt; spin; max resid(k); each band:
|
|
3.24E-21 5.60E-21 3.21E-21 9.38E-21 5.20E-21 6.08E-21 3.00E-21 3.02E-21
|
|
1.95E-21 1.84E-21 6.68E-21 6.73E-22 1.94E-21 6.20E-22 1.84E-21 7.66E-21
|
|
2.50E-21 8.01E-21 2.18E-21 1.40E-21 8.50E-21 8.74E-21 1.99E-10 1.96E-09
|
|
0.0000 0.0000 0.1250 1 3.80493E-06 kpt; spin; max resid(k); each band:
|
|
4.52E-21 6.55E-21 3.50E-21 4.60E-21 2.28E-21 8.75E-21 3.41E-21 2.09E-21
|
|
7.25E-21 7.16E-21 3.84E-21 5.21E-21 8.97E-21 7.38E-21 1.79E-21 1.09E-21
|
|
5.49E-22 8.81E-21 1.26E-21 1.25E-21 5.57E-16 6.25E-15 9.95E-08 3.80E-06
|
|
0.0000 0.0000 0.1000 1 4.29093E-08 kpt; spin; max resid(k); each band:
|
|
1.31E-21 4.03E-21 5.12E-21 8.00E-21 7.14E-21 8.85E-21 1.05E-21 6.16E-21
|
|
7.94E-21 1.30E-21 6.24E-21 2.68E-21 3.92E-21 2.00E-21 2.14E-21 8.78E-22
|
|
3.77E-22 3.34E-21 1.53E-21 2.42E-21 3.36E-14 2.93E-15 4.29E-08 2.54E-08
|
|
0.0000 0.0000 0.0750 1 7.44316E-05 kpt; spin; max resid(k); each band:
|
|
6.18E-21 2.62E-21 2.51E-21 2.61E-21 4.04E-21 2.14E-21 7.27E-21 8.99E-21
|
|
2.56E-21 8.78E-22 2.39E-21 1.44E-21 5.14E-21 1.67E-21 2.27E-21 2.19E-21
|
|
2.61E-21 3.63E-21 9.69E-21 6.60E-21 2.07E-11 8.16E-10 7.44E-05 2.09E-08
|
|
0.0000 0.0000 0.0500 1 9.48551E-06 kpt; spin; max resid(k); each band:
|
|
8.23E-21 1.69E-21 6.12E-21 2.06E-21 3.58E-21 3.02E-21 8.26E-21 3.44E-21
|
|
8.58E-21 1.35E-21 1.98E-21 2.40E-21 1.28E-21 1.33E-21 3.64E-21 7.75E-21
|
|
8.26E-21 5.71E-21 2.32E-21 1.71E-21 9.49E-06 2.27E-09 2.67E-09 2.44E-08
|
|
0.0000 0.0000 0.0250 1 2.32866E-05 kpt; spin; max resid(k); each band:
|
|
2.68E-21 3.23E-21 2.03E-21 8.87E-21 8.58E-21 5.78E-21 2.51E-21 3.81E-21
|
|
5.09E-21 8.35E-22 7.50E-21 1.06E-21 5.11E-21 2.43E-21 6.69E-22 2.59E-21
|
|
8.06E-22 4.96E-21 3.28E-21 1.39E-21 2.09E-08 2.33E-05 1.82E-08 4.11E-08
|
|
0.0000 0.0000 0.0000 1 4.80029E-08 kpt; spin; max resid(k); each band:
|
|
4.50E-21 5.23E-21 1.81E-21 6.96E-21 2.85E-21 1.94E-21 5.86E-21 2.82E-21
|
|
4.24E-21 4.44E-21 9.33E-22 5.18E-21 1.76E-21 9.01E-21 1.27E-21 1.52E-21
|
|
3.19E-21 8.80E-21 7.45E-22 1.17E-21 3.38E-08 1.47E-09 2.12E-09 4.80E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 2.691079574876 2.691079574876 2.691079574876 bohr
|
|
= 1.424057977527 1.424057977527 1.424057977527 angstroms
|
|
prteigrs : about to open file t05o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 69 k points:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.91127 -2.80615 -1.67743 -1.66100 -1.63396 -1.56093 -1.54433 -1.53103
|
|
0.01813 0.02910 0.24140 0.24280 0.24356 0.29071 0.29112 0.32321
|
|
0.32378 0.32513 0.39314 0.39348 1.22318 1.22325 1.22352 1.22637
|
|
kpt# 2, nband= 24, wtk= 1.00000, kpt= 0.0179 -0.0179 0.0179 (reduced coord)
|
|
-2.91124 -2.80612 -1.67661 -1.66043 -1.63322 -1.56019 -1.54384 -1.53032
|
|
0.01909 0.03007 0.24225 0.24388 0.24445 0.29076 0.29185 0.32403
|
|
0.32477 0.32596 0.39303 0.39424 1.21730 1.21985 1.22305 1.22329
|
|
kpt# 3, nband= 24, wtk= 1.00000, kpt= 0.0357 -0.0357 0.0357 (reduced coord)
|
|
-2.91117 -2.80604 -1.67447 -1.65892 -1.63129 -1.55828 -1.54253 -1.52847
|
|
0.02197 0.03297 0.24427 0.24645 0.24675 0.29044 0.29375 0.32600
|
|
0.32711 0.32810 0.39225 0.39625 1.20181 1.20192 1.22228 1.22252
|
|
kpt# 4, nband= 24, wtk= 1.00000, kpt= 0.0536 -0.0536 0.0536 (reduced coord)
|
|
-2.91106 -2.80590 -1.67254 -1.65726 -1.62963 -1.55661 -1.54110 -1.52692
|
|
0.02673 0.03776 0.24662 0.24863 0.24898 0.28924 0.29546 0.32826
|
|
0.32899 0.33019 0.39034 0.39814 1.17891 1.18109 1.21980 1.22012
|
|
kpt# 5, nband= 24, wtk= 1.00000, kpt= 0.0714 -0.0714 0.0714 (reduced coord)
|
|
-2.91093 -2.80576 -1.67199 -1.65634 -1.62929 -1.55620 -1.54031 -1.52666
|
|
0.03331 0.04440 0.24843 0.24944 0.25075 0.28678 0.29678 0.32947
|
|
0.32955 0.33239 0.38696 0.39972 1.15381 1.15826 1.21146 1.21219
|
|
kpt# 6, nband= 24, wtk= 1.00000, kpt= 0.0893 -0.0893 0.0893 (reduced coord)
|
|
-2.91078 -2.80559 -1.67216 -1.65618 -1.62957 -1.55645 -1.54023 -1.52700
|
|
0.04165 0.05284 0.24894 0.24953 0.25337 0.28307 0.29844 0.32928
|
|
0.32952 0.33545 0.38212 0.40168 1.12844 1.13513 1.19396 1.20030
|
|
kpt# 7, nband= 24, wtk= 1.00000, kpt= 0.1071 -0.1071 0.1071 (reduced coord)
|
|
-2.91060 -2.80539 -1.67277 -1.65626 -1.63024 -1.55712 -1.54036 -1.52772
|
|
0.05162 0.06296 0.24916 0.24963 0.25656 0.27854 0.29973 0.32907
|
|
0.32936 0.33899 0.37627 0.40326 1.10385 1.11275 1.17373 1.17386
|
|
kpt# 8, nband= 24, wtk= 1.00000, kpt= 0.1250 -0.1250 0.1250 (reduced coord)
|
|
-2.91039 -2.80517 -1.67351 -1.65658 -1.63101 -1.55793 -1.54073 -1.52854
|
|
0.06308 0.07468 0.24948 0.24989 0.25993 0.27330 0.30115 0.32901
|
|
0.32934 0.34274 0.36954 0.40489 1.08052 1.09166 1.14908 1.14940
|
|
kpt# 9, nband= 24, wtk= 1.00000, kpt= 0.1429 -0.1429 0.1429 (reduced coord)
|
|
-2.91017 -2.80493 -1.67424 -1.65726 -1.63178 -1.55873 -1.54146 -1.52937
|
|
0.07586 0.08785 0.24994 0.25032 0.26328 0.26742 0.30346 0.32914
|
|
0.32949 0.34653 0.36199 0.40720 1.05869 1.07209 1.12181 1.12214
|
|
kpt# 10, nband= 24, wtk= 1.00000, kpt= 0.1607 -0.1607 0.1607 (reduced coord)
|
|
-2.90994 -2.80467 -1.67510 -1.65821 -1.63266 -1.55964 -1.54245 -1.53031
|
|
0.08969 0.10230 0.25067 0.25100 0.26100 0.26669 0.30626 0.32958
|
|
0.32996 0.35044 0.35377 0.40971 1.03847 1.05416 1.09287 1.09320
|
|
kpt# 11, nband= 24, wtk= 1.00000, kpt= 0.1786 -0.1786 0.1786 (reduced coord)
|
|
-2.90969 -2.80440 -1.67588 -1.65914 -1.63347 -1.56049 -1.54342 -1.53118
|
|
0.10425 0.11781 0.25181 0.25190 0.25449 0.27041 0.30974 0.33053
|
|
0.33095 0.34505 0.35470 0.41244 1.01992 1.03790 1.06307 1.06338
|
|
kpt# 12, nband= 24, wtk= 1.00000, kpt= 0.1964 -0.1964 0.1964 (reduced coord)
|
|
-2.90943 -2.80412 -1.67657 -1.66002 -1.63420 -1.56125 -1.54435 -1.53198
|
|
0.11909 0.13409 0.24661 0.25365 0.25421 0.27441 0.31421 0.33196
|
|
0.33256 0.33607 0.35928 0.41551 1.00300 1.02328 1.03286 1.03319
|
|
kpt# 13, nband= 24, wtk= 1.00000, kpt= 0.2143 -0.2143 0.2143 (reduced coord)
|
|
-2.90917 -2.80384 -1.67715 -1.66085 -1.63482 -1.56191 -1.54524 -1.53267
|
|
0.13365 0.15080 0.23921 0.25600 0.25649 0.27864 0.32008 0.32635
|
|
0.33452 0.33487 0.36412 0.41909 0.98769 1.00264 1.00300 1.01028
|
|
kpt# 14, nband= 24, wtk= 1.00000, kpt= 0.2321 -0.2321 0.2321 (reduced coord)
|
|
-2.90890 -2.80356 -1.67800 -1.66165 -1.63568 -1.56280 -1.54610 -1.53358
|
|
0.14706 0.16737 0.23161 0.25894 0.25941 0.28306 0.31689 0.32742
|
|
0.33741 0.33792 0.36919 0.42296 0.97266 0.97296 0.97409 0.99873
|
|
kpt# 15, nband= 24, wtk= 1.00000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-2.90864 -2.80328 -1.67943 -1.66233 -1.63704 -1.56423 -1.54679 -1.53493
|
|
0.15795 0.18285 0.22395 0.26265 0.26312 0.28779 0.30742 0.33618
|
|
0.34125 0.34210 0.37464 0.42681 0.94314 0.94349 0.96162 0.97469
|
|
kpt# 16, nband= 24, wtk= 1.00000, kpt= 0.2679 -0.2679 0.2679 (reduced coord)
|
|
-2.90838 -2.80299 -1.68001 -1.66270 -1.63765 -1.56489 -1.54724 -1.53560
|
|
0.16641 0.19704 0.21633 0.26738 0.26786 0.29229 0.29845 0.34561
|
|
0.34622 0.35086 0.38024 0.43337 0.91424 0.91460 0.94564 0.94673
|
|
kpt# 17, nband= 24, wtk= 1.00000, kpt= 0.2857 -0.2857 0.2857 (reduced coord)
|
|
-2.90812 -2.80271 -1.68022 -1.66313 -1.63795 -1.56519 -1.54778 -1.53597
|
|
0.17252 0.20887 0.20953 0.27254 0.27305 0.28823 0.29805 0.35170
|
|
0.35178 0.36779 0.38561 0.44326 0.88621 0.88656 0.91723 0.91755
|
|
kpt# 18, nband= 24, wtk= 1.00000, kpt= 0.3036 -0.3036 0.3036 (reduced coord)
|
|
-2.90787 -2.80244 -1.68077 -1.66389 -1.63854 -1.56580 -1.54860 -1.53661
|
|
0.17596 0.20166 0.21954 0.27737 0.27825 0.27995 0.30219 0.35749
|
|
0.35759 0.38873 0.39061 0.45627 0.85910 0.85946 0.88956 0.88988
|
|
kpt# 19, nband= 24, wtk= 1.00000, kpt= 0.3214 -0.3214 0.3214 (reduced coord)
|
|
-2.90764 -2.80219 -1.68072 -1.66457 -1.63857 -1.56583 -1.54938 -1.53672
|
|
0.17784 0.19469 0.22729 0.27101 0.28368 0.28408 0.30635 0.36402
|
|
0.36414 0.39546 0.41361 0.47356 0.83309 0.83346 0.86278 0.86310
|
|
kpt# 20, nband= 24, wtk= 1.00000, kpt= 0.3393 -0.3393 0.3393 (reduced coord)
|
|
-2.90742 -2.80195 -1.68048 -1.66542 -1.63833 -1.56572 -1.55034 -1.53655
|
|
0.17862 0.18774 0.23296 0.26276 0.28955 0.29000 0.31036 0.37085
|
|
0.37098 0.40009 0.44126 0.49432 0.80827 0.80864 0.83698 0.83731
|
|
kpt# 21, nband= 24, wtk= 1.00000, kpt= 0.3571 -0.3571 0.3571 (reduced coord)
|
|
-2.90723 -2.80174 -1.68144 -1.66648 -1.63924 -1.56668 -1.55142 -1.53747
|
|
0.17685 0.18111 0.23550 0.25493 0.29531 0.29578 0.31413 0.37777
|
|
0.37790 0.40446 0.47018 0.51688 0.78487 0.78524 0.81239 0.81273
|
|
kpt# 22, nband= 24, wtk= 1.00000, kpt= 0.3750 -0.3750 0.3750 (reduced coord)
|
|
-2.90705 -2.80155 -1.68246 -1.66738 -1.64023 -1.56768 -1.55232 -1.53846
|
|
0.17384 0.17520 0.23586 0.24795 0.30136 0.30185 0.31762 0.38517
|
|
0.38529 0.40848 0.50081 0.54195 0.76318 0.76356 0.78934 0.78969
|
|
kpt# 23, nband= 24, wtk= 1.00000, kpt= 0.3929 -0.3929 0.3929 (reduced coord)
|
|
-2.90690 -2.80139 -1.68382 -1.66824 -1.64155 -1.56896 -1.55315 -1.53976
|
|
0.16975 0.17010 0.23430 0.24191 0.30716 0.30768 0.32077 0.39252
|
|
0.39262 0.41211 0.53273 0.56902 0.74339 0.74378 0.76803 0.76838
|
|
kpt# 24, nband= 24, wtk= 1.00000, kpt= 0.4107 -0.4107 0.4107 (reduced coord)
|
|
-2.90677 -2.80125 -1.68498 -1.66899 -1.64265 -1.57007 -1.55387 -1.54085
|
|
0.16558 0.16570 0.23195 0.23671 0.31265 0.31321 0.32354 0.39970
|
|
0.39978 0.41529 0.56537 0.59734 0.72583 0.72622 0.74882 0.74918
|
|
kpt# 25, nband= 24, wtk= 1.00000, kpt= 0.4286 -0.4286 0.4286 (reduced coord)
|
|
-2.90666 -2.80113 -1.68553 -1.66945 -1.64318 -1.57061 -1.55435 -1.54138
|
|
0.16209 0.16225 0.22981 0.23246 0.31809 0.31872 0.32589 0.40685
|
|
0.40689 0.41798 0.59783 0.62580 0.71090 0.71129 0.73223 0.73260
|
|
kpt# 26, nband= 24, wtk= 1.00000, kpt= 0.4464 -0.4464 0.4464 (reduced coord)
|
|
-2.90657 -2.80104 -1.68588 -1.66979 -1.64352 -1.57095 -1.55471 -1.54172
|
|
0.15929 0.15950 0.22786 0.22913 0.32275 0.32351 0.32785 0.41314
|
|
0.41320 0.42018 0.62872 0.65275 0.69891 0.69929 0.71862 0.71900
|
|
kpt# 27, nband= 24, wtk= 1.00000, kpt= 0.4643 -0.4643 0.4643 (reduced coord)
|
|
-2.90651 -2.80097 -1.68612 -1.67004 -1.64376 -1.57120 -1.55496 -1.54196
|
|
0.15725 0.15742 0.22626 0.22675 0.32617 0.32720 0.32944 0.41791
|
|
0.41820 0.42194 0.65565 0.67543 0.69033 0.69091 0.70850 0.70889
|
|
kpt# 28, nband= 24, wtk= 1.00000, kpt= 0.4821 -0.4821 0.4821 (reduced coord)
|
|
-2.90647 -2.80093 -1.68627 -1.67018 -1.64390 -1.57135 -1.55512 -1.54211
|
|
0.15602 0.15613 0.22516 0.22539 0.32806 0.32954 0.33068 0.42064
|
|
0.42142 0.42336 0.67416 0.68278 0.68600 0.69405 0.70239 0.70301
|
|
kpt# 29, nband= 24, wtk= 1.00000, kpt= 0.5000 -0.5000 0.5000 (reduced coord)
|
|
-2.90646 -2.80092 -1.68632 -1.67023 -1.64394 -1.57140 -1.55517 -1.54215
|
|
0.15561 0.15570 0.22472 0.22499 0.32862 0.33034 0.33119 0.42141
|
|
0.42253 0.42402 0.67877 0.68156 0.68680 0.69760 0.70047 0.70274
|
|
kpt# 30, nband= 24, wtk= 1.00000, kpt= 0.4750 -0.4750 0.5000 (reduced coord)
|
|
-2.90647 -2.80093 -1.68627 -1.67019 -1.64390 -1.57135 -1.55512 -1.54211
|
|
0.15601 0.15612 0.22516 0.22537 0.32797 0.32955 0.33079 0.42050
|
|
0.42143 0.42353 0.67623 0.68289 0.68395 0.69601 0.70078 0.70239
|
|
kpt# 31, nband= 24, wtk= 1.00000, kpt= 0.4500 -0.4500 0.5000 (reduced coord)
|
|
-2.90651 -2.80097 -1.68613 -1.67004 -1.64376 -1.57121 -1.55497 -1.54197
|
|
0.15722 0.15740 0.22646 0.22650 0.32523 0.32722 0.33048 0.41675
|
|
0.41821 0.42325 0.66799 0.67683 0.68419 0.69293 0.69670 0.70824
|
|
kpt# 32, nband= 24, wtk= 1.00000, kpt= 0.4250 -0.4250 0.5000 (reduced coord)
|
|
-2.90657 -2.80103 -1.68590 -1.66980 -1.64353 -1.57098 -1.55472 -1.54173
|
|
0.15917 0.15952 0.22840 0.22854 0.32027 0.32345 0.33061 0.41028
|
|
0.41304 0.42345 0.65420 0.66789 0.67589 0.68956 0.70021 0.71794
|
|
kpt# 33, nband= 24, wtk= 1.00000, kpt= 0.4000 -0.4000 0.5000 (reduced coord)
|
|
-2.90665 -2.80112 -1.68557 -1.66947 -1.64319 -1.57066 -1.55437 -1.54138
|
|
0.16176 0.16250 0.23106 0.23127 0.31362 0.31843 0.33096 0.40188
|
|
0.40625 0.42386 0.63679 0.65807 0.66214 0.68359 0.71114 0.73094
|
|
kpt# 34, nband= 24, wtk= 1.00000, kpt= 0.3750 -0.3750 0.5000 (reduced coord)
|
|
-2.90675 -2.80123 -1.68489 -1.66903 -1.64247 -1.57003 -1.55393 -1.54065
|
|
0.16501 0.16641 0.23455 0.23460 0.30576 0.31297 0.33146 0.39216
|
|
0.39883 0.42442 0.61737 0.64606 0.64811 0.67754 0.72519 0.74666
|
|
kpt# 35, nband= 24, wtk= 1.00000, kpt= 0.3500 -0.3500 0.5000 (reduced coord)
|
|
-2.90687 -2.80135 -1.68402 -1.66849 -1.64148 -1.56925 -1.55339 -1.53962
|
|
0.16856 0.17119 0.23806 0.23883 0.29706 0.30705 0.33206 0.38164
|
|
0.39100 0.42509 0.59687 0.62868 0.63856 0.67192 0.74164 0.76460
|
|
kpt# 36, nband= 24, wtk= 1.00000, kpt= 0.3250 -0.3250 0.5000 (reduced coord)
|
|
-2.90700 -2.80149 -1.68343 -1.66784 -1.64077 -1.56872 -1.55272 -1.53887
|
|
0.17185 0.17683 0.24107 0.24387 0.28802 0.30007 0.33286 0.37087
|
|
0.38252 0.42596 0.57584 0.61055 0.62977 0.66690 0.76012 0.78439
|
|
kpt# 37, nband= 24, wtk= 1.00000, kpt= 0.3000 -0.3000 0.5000 (reduced coord)
|
|
-2.90714 -2.80165 -1.68255 -1.66692 -1.63974 -1.56793 -1.55182 -1.53778
|
|
0.17477 0.18370 0.24334 0.24998 0.27917 0.29332 0.33403 0.36039
|
|
0.37484 0.42721 0.55469 0.59213 0.62201 0.66266 0.78040 0.80578
|
|
kpt# 38, nband= 24, wtk= 1.00000, kpt= 0.2750 -0.2750 0.5000 (reduced coord)
|
|
-2.90729 -2.80181 -1.68146 -1.66585 -1.63843 -1.56698 -1.55077 -1.53639
|
|
0.17696 0.19151 0.24437 0.25691 0.27055 0.28750 0.33530 0.35029
|
|
0.36890 0.42855 0.53363 0.57366 0.61534 0.65922 0.80214 0.82843
|
|
kpt# 39, nband= 24, wtk= 1.00000, kpt= 0.2500 -0.2500 0.5000 (reduced coord)
|
|
-2.90745 -2.80197 -1.68052 -1.66475 -1.63719 -1.56618 -1.54968 -1.53505
|
|
0.17807 0.19982 0.24379 0.26198 0.26440 0.28316 0.33644 0.34055
|
|
0.36532 0.42976 0.51277 0.55525 0.60978 0.65654 0.82509 0.85207
|
|
kpt# 40, nband= 24, wtk= 1.00000, kpt= 0.2250 -0.2250 0.5000 (reduced coord)
|
|
-2.90762 -2.80216 -1.68081 -1.66415 -1.63743 -1.56639 -1.54897 -1.53520
|
|
0.17773 0.20800 0.24135 0.25288 0.27162 0.27977 0.33031 0.33743
|
|
0.36355 0.43085 0.49191 0.53660 0.60523 0.65449 0.84905 0.87652
|
|
kpt# 41, nband= 24, wtk= 1.00000, kpt= 0.2000 -0.2000 0.5000 (reduced coord)
|
|
-2.90778 -2.80233 -1.68135 -1.66358 -1.63801 -1.56682 -1.54827 -1.53572
|
|
0.17584 0.21664 0.23719 0.24368 0.27796 0.27943 0.32023 0.33844
|
|
0.36390 0.43195 0.47121 0.51791 0.60154 0.65295 0.87390 0.90167
|
|
kpt# 42, nband= 24, wtk= 1.00000, kpt= 0.1750 -0.1750 0.5000 (reduced coord)
|
|
-2.90792 -2.80249 -1.68118 -1.66269 -1.63769 -1.56668 -1.54734 -1.53532
|
|
0.17270 0.22649 0.23193 0.23607 0.27869 0.28825 0.31184 0.33936
|
|
0.36691 0.43295 0.45116 0.49985 0.59865 0.65188 0.89950 0.92744
|
|
kpt# 43, nband= 24, wtk= 1.00000, kpt= 0.1500 -0.1500 0.5000 (reduced coord)
|
|
-2.90806 -2.80264 -1.68137 -1.66242 -1.63754 -1.56690 -1.54698 -1.53504
|
|
0.16852 0.22596 0.22906 0.23680 0.28105 0.29756 0.30423 0.33993
|
|
0.37147 0.43120 0.43390 0.48202 0.59635 0.65109 0.92561 0.95357
|
|
kpt# 44, nband= 24, wtk= 1.00000, kpt= 0.1250 -0.1250 0.5000 (reduced coord)
|
|
-2.90818 -2.80278 -1.68160 -1.66265 -1.63719 -1.56721 -1.54712 -1.53452
|
|
0.16391 0.21994 0.22258 0.24791 0.28468 0.29737 0.30761 0.34021
|
|
0.37717 0.41217 0.43407 0.46459 0.59462 0.65057 0.95209 0.97308
|
|
kpt# 45, nband= 24, wtk= 1.00000, kpt= 0.1000 -0.1000 0.5000 (reduced coord)
|
|
-2.90828 -2.80288 -1.68142 -1.66272 -1.63642 -1.56716 -1.54716 -1.53361
|
|
0.15971 0.21461 0.21724 0.25989 0.28788 0.29243 0.31828 0.34045
|
|
0.38285 0.39377 0.43439 0.44808 0.59340 0.65031 0.97805 0.97850
|
|
kpt# 46, nband= 24, wtk= 1.00000, kpt= 0.0750 -0.0750 0.5000 (reduced coord)
|
|
-2.90836 -2.80297 -1.68163 -1.66281 -1.63675 -1.56732 -1.54719 -1.53393
|
|
0.15629 0.21027 0.21283 0.27210 0.28586 0.29170 0.32893 0.34070
|
|
0.37648 0.38629 0.43284 0.43470 0.59247 0.65009 0.98236 0.99162
|
|
kpt# 47, nband= 24, wtk= 1.00000, kpt= 0.0500 -0.0500 0.5000 (reduced coord)
|
|
-2.90842 -2.80303 -1.68163 -1.66282 -1.63695 -1.56728 -1.54717 -1.53414
|
|
0.15388 0.20718 0.20973 0.28227 0.28494 0.29286 0.33901 0.34102
|
|
0.36076 0.38887 0.41954 0.43495 0.59190 0.65004 0.98582 0.99312
|
|
kpt# 48, nband= 24, wtk= 1.00000, kpt= 0.0250 -0.0250 0.5000 (reduced coord)
|
|
-2.90846 -2.80307 -1.68142 -1.66278 -1.63682 -1.56707 -1.54712 -1.53401
|
|
0.15252 0.20541 0.20795 0.28091 0.29334 0.29608 0.34099 0.34740
|
|
0.34791 0.39081 0.40955 0.43511 0.59167 0.65013 0.98811 0.99406
|
|
kpt# 49, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
|
|
-2.90847 -2.80308 -1.68134 -1.66277 -1.63677 -1.56699 -1.54711 -1.53396
|
|
0.15208 0.20482 0.20736 0.28032 0.29413 0.30080 0.34105 0.34215
|
|
0.35082 0.39146 0.40556 0.43516 0.59160 0.65017 0.98891 0.99438
|
|
kpt# 50, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.4750 (reduced coord)
|
|
-2.90849 -2.80310 -1.68181 -1.66276 -1.63704 -1.56743 -1.54706 -1.53419
|
|
0.15147 0.20375 0.20760 0.28058 0.29390 0.30028 0.33835 0.34034
|
|
0.34843 0.39146 0.40502 0.43436 0.59696 0.65437 0.99003 0.99555
|
|
kpt# 51, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.4500 (reduced coord)
|
|
-2.90854 -2.80316 -1.68206 -1.66264 -1.63718 -1.56763 -1.54691 -1.53430
|
|
0.15082 0.20141 0.20829 0.28135 0.29319 0.29962 0.32810 0.33819
|
|
0.34214 0.39136 0.40433 0.43197 0.61253 0.66707 0.99342 0.99908
|
|
kpt# 52, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.4250 (reduced coord)
|
|
-2.90862 -2.80325 -1.68169 -1.66235 -1.63692 -1.56721 -1.54662 -1.53406
|
|
0.15026 0.19775 0.20947 0.28261 0.29169 0.29931 0.31439 0.33286
|
|
0.33570 0.39103 0.40403 0.42818 0.63622 0.68716 0.99906 1.00495
|
|
kpt# 53, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.4000 (reduced coord)
|
|
-2.90873 -2.80336 -1.68055 -1.66183 -1.63611 -1.56604 -1.54615 -1.53332
|
|
0.14925 0.19215 0.21118 0.28401 0.28773 0.29912 0.30255 0.32442
|
|
0.33135 0.39046 0.40454 0.42328 0.66577 0.71308 1.00696 1.01314
|
|
kpt# 54, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.3750 (reduced coord)
|
|
-2.90886 -2.80350 -1.67914 -1.66121 -1.63512 -1.56460 -1.54558 -1.53242
|
|
0.14695 0.18400 0.21328 0.27585 0.28707 0.29540 0.30113 0.31724
|
|
0.32630 0.38962 0.40488 0.41730 0.69935 0.74327 1.01696 1.02349
|
|
kpt# 55, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.3500 (reduced coord)
|
|
-2.90902 -2.80367 -1.67843 -1.66064 -1.63464 -1.56378 -1.54501 -1.53200
|
|
0.14240 0.17308 0.21562 0.26331 0.28896 0.29379 0.30039 0.31228
|
|
0.32039 0.38852 0.40401 0.41029 0.73571 0.77653 1.02887 1.03575
|
|
kpt# 56, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.3250 (reduced coord)
|
|
-2.90920 -2.80387 -1.67757 -1.66000 -1.63410 -1.56278 -1.54436 -1.53151
|
|
0.13552 0.16014 0.21824 0.25336 0.28954 0.29459 0.29945 0.30977
|
|
0.31429 0.38734 0.40269 0.40284 0.77437 0.81233 1.04261 1.04983
|
|
kpt# 57, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.3000 (reduced coord)
|
|
-2.90939 -2.80408 -1.67659 -1.65929 -1.63342 -1.56167 -1.54365 -1.53089
|
|
0.12590 0.14569 0.22113 0.24699 0.28875 0.29710 0.29882 0.30592
|
|
0.31149 0.38621 0.39472 0.40175 0.81461 0.84987 1.05808 1.06559
|
|
kpt# 58, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.2750 (reduced coord)
|
|
-2.90960 -2.80431 -1.67631 -1.65890 -1.63312 -1.56125 -1.54318 -1.53056
|
|
0.11392 0.13041 0.22423 0.24314 0.28766 0.29751 0.29850 0.30105
|
|
0.31217 0.38521 0.38591 0.40075 0.85584 0.88846 1.07509 1.08278
|
|
kpt# 59, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
|
|
-2.90982 -2.80455 -1.67595 -1.65853 -1.63275 -1.56076 -1.54275 -1.53016
|
|
0.10078 0.11512 0.22742 0.24150 0.28679 0.29062 0.29705 0.30467
|
|
0.31400 0.37697 0.38458 0.40002 0.89791 0.92788 1.09343 1.10116
|
|
kpt# 60, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.2250 (reduced coord)
|
|
-2.91003 -2.80478 -1.67515 -1.65803 -1.63210 -1.55984 -1.54221 -1.52952
|
|
0.08735 0.10034 0.23047 0.24163 0.28356 0.28636 0.29703 0.30828
|
|
0.31664 0.36896 0.38450 0.39978 0.94050 0.96770 1.11287 1.12041
|
|
kpt# 61, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.2000 (reduced coord)
|
|
-2.91024 -2.80501 -1.67431 -1.65758 -1.63144 -1.55887 -1.54173 -1.52888
|
|
0.07425 0.08642 0.23331 0.24264 0.27704 0.28626 0.29707 0.31172
|
|
0.31942 0.36158 0.38488 0.39963 0.98316 1.00739 1.13288 1.13993
|
|
kpt# 62, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.1750 (reduced coord)
|
|
-2.91044 -2.80522 -1.67376 -1.65724 -1.63103 -1.55819 -1.54134 -1.52847
|
|
0.06197 0.07364 0.23590 0.24389 0.27103 0.28640 0.29668 0.31493
|
|
0.32193 0.35481 0.38561 0.39911 1.02539 1.04634 1.15279 1.15897
|
|
kpt# 63, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.1500 (reduced coord)
|
|
-2.91063 -2.80543 -1.67345 -1.65695 -1.63077 -1.55773 -1.54098 -1.52819
|
|
0.05084 0.06223 0.23822 0.24506 0.26569 0.28689 0.29602 0.31786
|
|
0.32398 0.34880 0.38675 0.39838 1.06663 1.08394 1.17186 1.17675
|
|
kpt# 64, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.1250 (reduced coord)
|
|
-2.91080 -2.80561 -1.67327 -1.65678 -1.63056 -1.55744 -1.54074 -1.52794
|
|
0.04113 0.05233 0.24008 0.24594 0.26103 0.28782 0.29534 0.32028
|
|
0.32551 0.34356 0.38833 0.39766 1.10615 1.11947 1.18918 1.19236
|
|
kpt# 65, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.1000 (reduced coord)
|
|
-2.91095 -2.80578 -1.67324 -1.65678 -1.63039 -1.55731 -1.54066 -1.52772
|
|
0.03299 0.04409 0.24139 0.24652 0.25707 0.28905 0.29464 0.32212
|
|
0.32656 0.33912 0.39016 0.39693 1.14296 1.15202 1.20363 1.20490
|
|
kpt# 66, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0750 (reduced coord)
|
|
-2.91107 -2.80592 -1.67348 -1.65748 -1.63041 -1.55747 -1.54125 -1.52766
|
|
0.02655 0.03759 0.24219 0.24678 0.25305 0.29020 0.29394 0.32337
|
|
0.32716 0.33477 0.39182 0.39623 1.17568 1.18044 1.21460 1.22200
|
|
kpt# 67, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0500 (reduced coord)
|
|
-2.91117 -2.80604 -1.67469 -1.65899 -1.63142 -1.55850 -1.54259 -1.52859
|
|
0.02189 0.03289 0.24239 0.24601 0.24846 0.29094 0.29292 0.32392
|
|
0.32667 0.33002 0.39297 0.39524 1.20229 1.20309 1.21955 1.22280
|
|
kpt# 68, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0250 (reduced coord)
|
|
-2.91124 -2.80612 -1.67663 -1.66045 -1.63324 -1.56021 -1.54385 -1.53033
|
|
0.01907 0.03005 0.24199 0.24384 0.24467 0.29087 0.29169 0.32376
|
|
0.32473 0.32619 0.39320 0.39403 1.21791 1.22008 1.22245 1.22327
|
|
kpt# 69, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.91127 -2.80615 -1.67743 -1.66100 -1.63396 -1.56093 -1.54433 -1.53103
|
|
0.01813 0.02910 0.24140 0.24280 0.24356 0.29071 0.29112 0.32321
|
|
0.32378 0.32513 0.39314 0.39348 1.22318 1.22325 1.22352 1.22637
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.5378E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4607E+00 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= 3.5164E-02 at reduced coord. 0.5000 0.0000 0.5000
|
|
)Next minimum= 3.5164E-02 at reduced coord. 0.0000 0.5000 0.5000
|
|
Integrated= 1.6000E+01
|
|
x component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.0758E-03 at reduced coord. 0.1000 0.9000 0.8000
|
|
)Next maximum= 1.0758E-03 at reduced coord. 0.9000 0.1000 0.2000
|
|
) Minimum= -1.0758E-03 at reduced coord. 0.1000 0.3000 0.2000
|
|
)Next minimum= -1.0758E-03 at reduced coord. 0.9000 0.7000 0.8000
|
|
Integrated= 0.0000E+00
|
|
y component of magnetization [el/Bohr^3]
|
|
) Maximum= 1.0758E-03 at reduced coord. 0.9000 0.1000 0.8000
|
|
)Next maximum= 1.0758E-03 at reduced coord. 0.1000 0.9000 0.2000
|
|
) Minimum= -1.0758E-03 at reduced coord. 0.3000 0.1000 0.2000
|
|
)Next minimum= -1.0758E-03 at reduced coord. 0.7000 0.9000 0.8000
|
|
Integrated= 0.0000E+00
|
|
z component of magnetization [el/Bohr^3]
|
|
) Maximum= 4.5997E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 4.3558E-01 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= -3.1835E-03 at reduced coord. 0.7500 0.2500 0.5000
|
|
)Next minimum= -3.1835E-03 at reduced coord. 0.2500 0.7500 0.5000
|
|
Integrated= 2.4344E+00
|
|
Magnetization (absolute value) [el/Bohr^3]
|
|
) Maximum= 4.5997E-01 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 4.3558E-01 at reduced coord. 0.9500 0.9500 0.9500
|
|
) Minimum= 1.4563E-05 at reduced coord. 0.0000 0.4500 0.4000
|
|
)Next minimum= 1.4563E-05 at reduced coord. 0.4000 0.9500 0.4000
|
|
Integrated= 2.5233E+00
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
) Maximum= 2.7208E-01 at reduced coord. 0.0000 0.7000 0.7000
|
|
)Next maximum= 2.7208E-01 at reduced coord. 0.7000 0.0000 0.7000
|
|
) Minimum= 3.9026E-04 at reduced coord. 0.0000 0.4500 0.4000
|
|
)Next minimum= 3.9026E-04 at reduced coord. 0.4000 0.9500 0.4000
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
accuracy 6
|
|
acell 2.6910795749E+00 2.6910795749E+00 2.6910795749E+00 Bohr
|
|
amu 5.58470000E+01
|
|
chksymbreak 0
|
|
diemac 4.00000000E+00
|
|
ecut 1.00000000E+01 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -1.2436944405E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
iscf1 17
|
|
iscf2 -2
|
|
istwfk1 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
|
|
istwfk2 1 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 1 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 1
|
|
ixc 11
|
|
jdtset 1 2
|
|
kpt1 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
|
|
-2.50000000E-01 5.00000000E-01 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 0.00000000E+00 5.00000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 5.00000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
|
|
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
|
|
-2.50000000E-01 5.00000000E-01 -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
|
|
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
1.78571429E-02 -1.78571429E-02 1.78571429E-02
|
|
3.57142857E-02 -3.57142857E-02 3.57142857E-02
|
|
5.35714286E-02 -5.35714286E-02 5.35714286E-02
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7.14285714E-02 -7.14285714E-02 7.14285714E-02
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8.92857143E-02 -8.92857143E-02 8.92857143E-02
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1.07142857E-01 -1.07142857E-01 1.07142857E-01
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1.25000000E-01 -1.25000000E-01 1.25000000E-01
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1.42857143E-01 -1.42857143E-01 1.42857143E-01
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1.60714286E-01 -1.60714286E-01 1.60714286E-01
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1.78571429E-01 -1.78571429E-01 1.78571429E-01
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1.96428571E-01 -1.96428571E-01 1.96428571E-01
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2.14285714E-01 -2.14285714E-01 2.14285714E-01
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2.32142857E-01 -2.32142857E-01 2.32142857E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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2.67857143E-01 -2.67857143E-01 2.67857143E-01
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2.85714286E-01 -2.85714286E-01 2.85714286E-01
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3.03571429E-01 -3.03571429E-01 3.03571429E-01
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3.21428571E-01 -3.21428571E-01 3.21428571E-01
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3.39285714E-01 -3.39285714E-01 3.39285714E-01
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3.57142857E-01 -3.57142857E-01 3.57142857E-01
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3.75000000E-01 -3.75000000E-01 3.75000000E-01
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3.92857143E-01 -3.92857143E-01 3.92857143E-01
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4.10714286E-01 -4.10714286E-01 4.10714286E-01
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4.28571429E-01 -4.28571429E-01 4.28571429E-01
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4.46428571E-01 -4.46428571E-01 4.46428571E-01
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4.64285714E-01 -4.64285714E-01 4.64285714E-01
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4.82142857E-01 -4.82142857E-01 4.82142857E-01
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5.00000000E-01 -5.00000000E-01 5.00000000E-01
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4.75000000E-01 -4.75000000E-01 5.00000000E-01
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4.50000000E-01 -4.50000000E-01 5.00000000E-01
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4.25000000E-01 -4.25000000E-01 5.00000000E-01
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4.00000000E-01 -4.00000000E-01 5.00000000E-01
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3.75000000E-01 -3.75000000E-01 5.00000000E-01
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3.50000000E-01 -3.50000000E-01 5.00000000E-01
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3.25000000E-01 -3.25000000E-01 5.00000000E-01
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3.00000000E-01 -3.00000000E-01 5.00000000E-01
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2.75000000E-01 -2.75000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 5.00000000E-01
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2.25000000E-01 -2.25000000E-01 5.00000000E-01
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2.00000000E-01 -2.00000000E-01 5.00000000E-01
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1.75000000E-01 -1.75000000E-01 5.00000000E-01
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1.50000000E-01 -1.50000000E-01 5.00000000E-01
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1.25000000E-01 -1.25000000E-01 5.00000000E-01
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1.00000000E-01 -1.00000000E-01 5.00000000E-01
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7.50000000E-02 -7.50000000E-02 5.00000000E-01
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5.00000000E-02 -5.00000000E-02 5.00000000E-01
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2.50000000E-02 -2.50000000E-02 5.00000000E-01
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0.00000000E+00 0.00000000E+00 5.00000000E-01
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0.00000000E+00 0.00000000E+00 4.75000000E-01
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0.00000000E+00 0.00000000E+00 4.50000000E-01
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0.00000000E+00 0.00000000E+00 4.25000000E-01
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0.00000000E+00 0.00000000E+00 4.00000000E-01
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0.00000000E+00 0.00000000E+00 3.75000000E-01
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0.00000000E+00 0.00000000E+00 3.50000000E-01
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0.00000000E+00 0.00000000E+00 3.25000000E-01
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0.00000000E+00 0.00000000E+00 3.00000000E-01
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0.00000000E+00 0.00000000E+00 2.75000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.25000000E-01
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0.00000000E+00 0.00000000E+00 2.00000000E-01
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0.00000000E+00 0.00000000E+00 1.75000000E-01
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0.00000000E+00 0.00000000E+00 1.50000000E-01
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0.00000000E+00 0.00000000E+00 1.25000000E-01
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0.00000000E+00 0.00000000E+00 1.00000000E-01
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0.00000000E+00 0.00000000E+00 7.50000000E-02
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0.00000000E+00 0.00000000E+00 5.00000000E-02
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0.00000000E+00 0.00000000E+00 2.50000000E-02
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptopt1 3
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kptopt2 -3
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen1 1.86443462E+01
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kptrlen2 3.00000000E+01
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P mkmem1 64
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P mkmem2 69
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natom 1
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nband1 24
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nband2 24
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nbdbuf1 0
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nbdbuf2 4
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ndtset 2
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ndivsm1 0
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ndivsm2 20
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ngfft 15 15 15
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ngfftdg 20 20 20
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nkpt1 64
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nkpt2 69
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npulayit 15
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nspden 4
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nspinor 2
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nstep 40
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nsym 8
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ntypat 1
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|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.588650 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.685593 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.281322 0.038040
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawcpxocc 2
|
|
pawecutdg 2.00000000E+01 Hartree
|
|
pawmixdg 1
|
|
pawspnorb 1
|
|
pawxcdev 2
|
|
prtvol 3
|
|
prtwant1 2
|
|
prtwant2 0
|
|
ptgroupma 15
|
|
rprim -1.0000000000E+00 1.0000000000E+00 1.0000000000E+00
|
|
1.0000000000E+00 -1.0000000000E+00 1.0000000000E+00
|
|
1.0000000000E+00 1.0000000000E+00 -1.0000000000E+00
|
|
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 97
|
|
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
strten1 -1.4142807046E-03 -1.4142807046E-03 -1.3911087884E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symafm 1 -1 1 -1 -1 1 -1 1
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 -1 -1 0 0 1 0 1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 0 1 -1 -1 -1 1 0 0
|
|
0 -1 0 -1 0 0 0 0 -1 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 1 1 1 0 0 -1 1 1 1 0 -1 0
|
|
tolmxf 1.00000000E-06
|
|
tolvrs1 1.00000000E-12
|
|
tolvrs2 0.00000000E+00
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-20
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk1 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
|
|
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000
|
|
w90iniprj1 2
|
|
w90iniprj2 1
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also 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= 94.5 wall= 95.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 4 WARNINGs and 20 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 94.5 wall= 95.2
|