mirror of https://github.com/abinit/abinit.git
5640 lines
445 KiB
Plaintext
5640 lines
445 KiB
Plaintext
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.Version 7.9.3 of ABINIT
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.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
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.Copyright (C) 1998-2014 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 2 Sep 2014.
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- ( at 03h08 )
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- input file -> t05.in
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- output file -> t05.out
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- root for input files -> TMP/t05_input
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- root for output files -> TMP/t05_output
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Symmetries : the unit cell is not primitive
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 17 xclevel = 2
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lmnmax = 32 lnmax = 8 mband = 448 mffmem = 1
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P mgfft = 64 mkmem = 1 mpssoang= 4 mpw = 13
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mqgrid = 3001 natom = 96 nfft = 8192 nkpt = 1
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nloalg = 4 nspden = 2 nspinor = 1 nsppol = 2
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nsym = 1536 n1xccc = 1 ntypat = 2 occopt = 3
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Pmy_natom= 3
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 64 nfftf = 8192
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================================================================================
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P This job should need less than 35.320 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 5.690 Mbytes ; DEN or POT disk file : 0.127 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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- accesswff0 = 0 , fftalg0 =112 , 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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accesswff 1
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acell 2.0786987462E+01 2.0786987462E+01 2.0786987462E+01 Bohr
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amu 2.38028900E+02 1.59994000E+01
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bandpp 28
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chksymbreak 0
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ecut 6.00000000E+00 Hartree
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- fftalg 402
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fft_opt_lob 2
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iprcch 6
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istwfk 1
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ixc 11
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptopt 0
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maxnsym ***
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P mkmem 1
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natom 96
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nband 448
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nbdbuf 20
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ngfft 64 64 64
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ngfftdg 64 64 64
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nkpt 1
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nline 6
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- npband 16
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- npfft 32
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- npkpt 2
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- np_slk 64
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nspden 2
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nsppol 2
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nstep 28
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nsym 1536
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ntypat 2
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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occopt 3
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paral_kgb 1
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pawecutdg 1.00000000E+01 Hartree
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pawmixdg 1
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prtden 0
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prteig 0
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prtwf 0
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
|
6.8750000000E+00 1.3750000000E+00 1.3750000000E+00
|
|
6.8750000000E+00 4.1250000000E+00 1.3750000000E+00
|
|
9.6250000000E+00 1.3750000000E+00 1.3750000000E+00
|
|
9.6250000000E+00 4.1250000000E+00 1.3750000000E+00
|
|
6.8750000000E+00 1.3750000000E+00 4.1250000000E+00
|
|
6.8750000000E+00 4.1250000000E+00 4.1250000000E+00
|
|
9.6250000000E+00 1.3750000000E+00 4.1250000000E+00
|
|
9.6250000000E+00 4.1250000000E+00 4.1250000000E+00
|
|
6.8750000000E+00 1.3750000000E+00 6.8750000000E+00
|
|
6.8750000000E+00 4.1250000000E+00 6.8750000000E+00
|
|
9.6250000000E+00 1.3750000000E+00 6.8750000000E+00
|
|
9.6250000000E+00 4.1250000000E+00 6.8750000000E+00
|
|
6.8750000000E+00 1.3750000000E+00 9.6250000000E+00
|
|
6.8750000000E+00 4.1250000000E+00 9.6250000000E+00
|
|
9.6250000000E+00 1.3750000000E+00 9.6250000000E+00
|
|
9.6250000000E+00 4.1250000000E+00 9.6250000000E+00
|
|
6.8750000000E+00 6.8750000000E+00 1.3750000000E+00
|
|
6.8750000000E+00 9.6250000000E+00 1.3750000000E+00
|
|
9.6250000000E+00 6.8750000000E+00 1.3750000000E+00
|
|
9.6250000000E+00 9.6250000000E+00 1.3750000000E+00
|
|
6.8750000000E+00 6.8750000000E+00 4.1250000000E+00
|
|
6.8750000000E+00 9.6250000000E+00 4.1250000000E+00
|
|
9.6250000000E+00 6.8750000000E+00 4.1250000000E+00
|
|
9.6250000000E+00 9.6250000000E+00 4.1250000000E+00
|
|
6.8750000000E+00 6.8750000000E+00 6.8750000000E+00
|
|
6.8750000000E+00 9.6250000000E+00 6.8750000000E+00
|
|
9.6250000000E+00 6.8750000000E+00 6.8750000000E+00
|
|
9.6250000000E+00 9.6250000000E+00 6.8750000000E+00
|
|
6.8750000000E+00 6.8750000000E+00 9.6250000000E+00
|
|
6.8750000000E+00 9.6250000000E+00 9.6250000000E+00
|
|
9.6250000000E+00 6.8750000000E+00 9.6250000000E+00
|
|
9.6250000000E+00 9.6250000000E+00 9.6250000000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.1967468654E+00 5.1967468654E+00 0.0000000000E+00
|
|
5.1967468654E+00 0.0000000000E+00 5.1967468654E+00
|
|
0.0000000000E+00 5.1967468654E+00 5.1967468654E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0393493731E+01
|
|
5.1967468654E+00 5.1967468654E+00 1.0393493731E+01
|
|
5.1967468654E+00 0.0000000000E+00 1.5590240596E+01
|
|
0.0000000000E+00 5.1967468654E+00 1.5590240596E+01
|
|
0.0000000000E+00 1.0393493731E+01 0.0000000000E+00
|
|
5.1967468654E+00 1.5590240596E+01 0.0000000000E+00
|
|
5.1967468654E+00 1.0393493731E+01 5.1967468654E+00
|
|
0.0000000000E+00 1.5590240596E+01 5.1967468654E+00
|
|
0.0000000000E+00 1.0393493731E+01 1.0393493731E+01
|
|
5.1967468654E+00 1.5590240596E+01 1.0393493731E+01
|
|
5.1967468654E+00 1.0393493731E+01 1.5590240596E+01
|
|
0.0000000000E+00 1.5590240596E+01 1.5590240596E+01
|
|
1.0393493731E+01 0.0000000000E+00 0.0000000000E+00
|
|
1.5590240596E+01 5.1967468654E+00 0.0000000000E+00
|
|
1.5590240596E+01 0.0000000000E+00 5.1967468654E+00
|
|
1.0393493731E+01 5.1967468654E+00 5.1967468654E+00
|
|
1.0393493731E+01 0.0000000000E+00 1.0393493731E+01
|
|
1.5590240596E+01 5.1967468654E+00 1.0393493731E+01
|
|
1.5590240596E+01 0.0000000000E+00 1.5590240596E+01
|
|
1.0393493731E+01 5.1967468654E+00 1.5590240596E+01
|
|
1.0393493731E+01 1.0393493731E+01 0.0000000000E+00
|
|
1.5590240596E+01 1.5590240596E+01 0.0000000000E+00
|
|
1.5590240596E+01 1.0393493731E+01 5.1967468654E+00
|
|
1.0393493731E+01 1.5590240596E+01 5.1967468654E+00
|
|
1.0393493731E+01 1.0393493731E+01 1.0393493731E+01
|
|
1.5590240596E+01 1.5590240596E+01 1.0393493731E+01
|
|
1.5590240596E+01 1.0393493731E+01 1.5590240596E+01
|
|
1.0393493731E+01 1.5590240596E+01 1.5590240596E+01
|
|
2.5983734327E+00 2.5983734327E+00 2.5983734327E+00
|
|
2.5983734327E+00 7.7951202982E+00 2.5983734327E+00
|
|
7.7951202982E+00 2.5983734327E+00 2.5983734327E+00
|
|
7.7951202982E+00 7.7951202982E+00 2.5983734327E+00
|
|
2.5983734327E+00 2.5983734327E+00 7.7951202982E+00
|
|
2.5983734327E+00 7.7951202982E+00 7.7951202982E+00
|
|
7.7951202982E+00 2.5983734327E+00 7.7951202982E+00
|
|
7.7951202982E+00 7.7951202982E+00 7.7951202982E+00
|
|
2.5983734327E+00 2.5983734327E+00 1.2991867164E+01
|
|
2.5983734327E+00 7.7951202982E+00 1.2991867164E+01
|
|
7.7951202982E+00 2.5983734327E+00 1.2991867164E+01
|
|
7.7951202982E+00 7.7951202982E+00 1.2991867164E+01
|
|
2.5983734327E+00 2.5983734327E+00 1.8188614029E+01
|
|
2.5983734327E+00 7.7951202982E+00 1.8188614029E+01
|
|
7.7951202982E+00 2.5983734327E+00 1.8188614029E+01
|
|
7.7951202982E+00 7.7951202982E+00 1.8188614029E+01
|
|
2.5983734327E+00 1.2991867164E+01 2.5983734327E+00
|
|
2.5983734327E+00 1.8188614029E+01 2.5983734327E+00
|
|
7.7951202982E+00 1.2991867164E+01 2.5983734327E+00
|
|
7.7951202982E+00 1.8188614029E+01 2.5983734327E+00
|
|
2.5983734327E+00 1.2991867164E+01 7.7951202982E+00
|
|
2.5983734327E+00 1.8188614029E+01 7.7951202982E+00
|
|
7.7951202982E+00 1.2991867164E+01 7.7951202982E+00
|
|
7.7951202982E+00 1.8188614029E+01 7.7951202982E+00
|
|
2.5983734327E+00 1.2991867164E+01 1.2991867164E+01
|
|
2.5983734327E+00 1.8188614029E+01 1.2991867164E+01
|
|
7.7951202982E+00 1.2991867164E+01 1.2991867164E+01
|
|
7.7951202982E+00 1.8188614029E+01 1.2991867164E+01
|
|
2.5983734327E+00 1.2991867164E+01 1.8188614029E+01
|
|
2.5983734327E+00 1.8188614029E+01 1.8188614029E+01
|
|
7.7951202982E+00 1.2991867164E+01 1.8188614029E+01
|
|
7.7951202982E+00 1.8188614029E+01 1.8188614029E+01
|
|
1.2991867164E+01 2.5983734327E+00 2.5983734327E+00
|
|
1.2991867164E+01 7.7951202982E+00 2.5983734327E+00
|
|
1.8188614029E+01 2.5983734327E+00 2.5983734327E+00
|
|
1.8188614029E+01 7.7951202982E+00 2.5983734327E+00
|
|
1.2991867164E+01 2.5983734327E+00 7.7951202982E+00
|
|
1.2991867164E+01 7.7951202982E+00 7.7951202982E+00
|
|
1.8188614029E+01 2.5983734327E+00 7.7951202982E+00
|
|
1.8188614029E+01 7.7951202982E+00 7.7951202982E+00
|
|
1.2991867164E+01 2.5983734327E+00 1.2991867164E+01
|
|
1.2991867164E+01 7.7951202982E+00 1.2991867164E+01
|
|
1.8188614029E+01 2.5983734327E+00 1.2991867164E+01
|
|
1.8188614029E+01 7.7951202982E+00 1.2991867164E+01
|
|
1.2991867164E+01 2.5983734327E+00 1.8188614029E+01
|
|
1.2991867164E+01 7.7951202982E+00 1.8188614029E+01
|
|
1.8188614029E+01 2.5983734327E+00 1.8188614029E+01
|
|
1.8188614029E+01 7.7951202982E+00 1.8188614029E+01
|
|
1.2991867164E+01 1.2991867164E+01 2.5983734327E+00
|
|
1.2991867164E+01 1.8188614029E+01 2.5983734327E+00
|
|
1.8188614029E+01 1.2991867164E+01 2.5983734327E+00
|
|
1.8188614029E+01 1.8188614029E+01 2.5983734327E+00
|
|
1.2991867164E+01 1.2991867164E+01 7.7951202982E+00
|
|
1.2991867164E+01 1.8188614029E+01 7.7951202982E+00
|
|
1.8188614029E+01 1.2991867164E+01 7.7951202982E+00
|
|
1.8188614029E+01 1.8188614029E+01 7.7951202982E+00
|
|
1.2991867164E+01 1.2991867164E+01 1.2991867164E+01
|
|
1.2991867164E+01 1.8188614029E+01 1.2991867164E+01
|
|
1.8188614029E+01 1.2991867164E+01 1.2991867164E+01
|
|
1.8188614029E+01 1.8188614029E+01 1.2991867164E+01
|
|
1.2991867164E+01 1.2991867164E+01 1.8188614029E+01
|
|
1.2991867164E+01 1.8188614029E+01 1.8188614029E+01
|
|
1.8188614029E+01 1.2991867164E+01 1.8188614029E+01
|
|
1.8188614029E+01 1.8188614029E+01 1.8188614029E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
znucl 92.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 1024
|
|
|
|
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)= 20.7869875 0.0000000 0.0000000 G(1)= 0.0481070 0.0000000 0.0000000
|
|
R(2)= 0.0000000 20.7869875 0.0000000 G(2)= 0.0000000 0.0481070 0.0000000
|
|
R(3)= 0.0000000 0.0000000 20.7869875 G(3)= 0.0000000 0.0000000 0.0481070
|
|
Unit cell volume ucvol= 8.9820333E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.79221
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 11.694633 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16283
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is PSEUDO/u.paw
|
|
- pspatm: opening atomic psp file PSEUDO/u.paw
|
|
- Paw atomic data for element U - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
|
|
- 92.00000 14.00000 20100128 znucl, zion, pspdat
|
|
7 11 3 0 1525 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
|
|
Spheres core radius: rc_sph= 2.85916681
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1525 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1520 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1580 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1700 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.40370464
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 4
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is PSEUDO/o.paw
|
|
- pspatm: opening atomic psp file PSEUDO/o.paw
|
|
- Paw atomic data for element O - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
|
|
- 8.00000 6.00000 20100128 znucl, zion, pspdat
|
|
7 11 2 0 1284 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.20931654
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1284 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1495 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1329 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1642 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 4
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.43909694E+06 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 448 bands with npw= 13 for ikpt= 1 by node 0
|
|
P newkpt: treating 448 bands with npw= 13 for ikpt= 1 by node 1
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 13.000 13.000
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -2649.9716299474 -2.65E+03 6.55E-02 7.87E+03 7.512
|
|
ETOT 2 -2652.1880151596 -2.22E+00 4.97E-03 2.76E+03 0.000
|
|
ETOT 3 -2661.9641229260 -9.78E+00 5.31E-03 1.55E+03 6.571
|
|
ETOT 4 -2663.4936901472 -1.53E+00 1.83E-03 1.21E+03 8.962
|
|
ETOT 5 -2665.1675043710 -1.67E+00 1.22E-03 7.12E+01 15.77
|
|
ETOT 6 -2664.8908587179 2.77E-01 1.20E-03 3.55E+01 21.60
|
|
ETOT 7 -2664.6102038769 2.81E-01 1.34E-03 4.17E+00 18.69
|
|
ETOT 8 -2664.6696811831 -5.95E-02 1.06E-03 1.14E+00 18.81
|
|
ETOT 9 -2664.6979296014 -2.82E-02 7.33E-04 5.09E-01 23.01
|
|
ETOT 10 -2664.7140055754 -1.61E-02 6.18E-04 6.76E-01 26.14
|
|
ETOT 11 -2664.7237012634 -9.70E-03 3.84E-04 8.62E-01 27.85
|
|
ETOT 12 -2664.7357533762 -1.21E-02 3.05E-04 1.38E+00 31.05
|
|
ETOT 13 -2664.7370014965 -1.25E-03 1.74E-04 2.15E+00 31.09
|
|
ETOT 14 -2664.7635584571 -2.66E-02 1.41E-04 1.41E+00 32.00
|
|
ETOT 15 -2664.7743122588 -1.08E-02 7.76E-05 7.27E-01 32.00
|
|
ETOT 16 -2664.7802699771 -5.96E-03 6.30E-05 8.13E-02 32.03
|
|
ETOT 17 -2664.7817735374 -1.50E-03 3.38E-05 3.67E-02 32.07
|
|
ETOT 18 -2664.7826808994 -9.07E-04 2.65E-05 3.67E-03 32.31
|
|
ETOT 19 -2664.7832426089 -5.62E-04 1.48E-05 5.64E-03 32.38
|
|
ETOT 20 -2664.7838588563 -6.16E-04 1.11E-05 1.36E-04 32.19
|
|
ETOT 21 -2664.7841866660 -3.28E-04 6.29E-06 2.15E-05 32.17
|
|
ETOT 22 -2664.7843994333 -2.13E-04 4.90E-06 4.18E-05 32.19
|
|
ETOT 23 -2664.7845428107 -1.43E-04 2.78E-06 1.81E-06 32.22
|
|
ETOT 24 -2664.7846384980 -9.57E-05 2.21E-06 6.43E-06 32.24
|
|
ETOT 25 -2664.7847033528 -6.49E-05 1.25E-06 1.59E-06 32.26
|
|
ETOT 26 -2664.7847478680 -4.45E-05 1.00E-06 5.29E-06 32.29
|
|
ETOT 27 -2664.7847786459 -3.08E-05 5.60E-07 2.24E-06 32.31
|
|
ETOT 28 -2664.7848003683 -2.17E-05 4.53E-07 1.26E-05 32.32
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.21950391E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.21950391E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.21950391E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 28 was not enough SCF cycles to converge;
|
|
maximum energy difference= 2.172E-05 exceeds toldfe= 1.000E-05
|
|
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -2.458886759285551
|
|
Compensation charge over fine fft grid = -2.460967130632696
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.81281 -0.65459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.65459 -2.56931 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.68455 0.00000 0.00000 0.08005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.68455 0.00000 0.00000 0.08005 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.68455 0.00000 0.00000 0.08005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.08005 0.00000 0.00000 1.66046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08005 0.00000 0.00000 1.66046 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08005 0.00000 0.00000 1.66046 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14992 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14992 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15074 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14992 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.77255 -0.64136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.64136 -2.56174 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.66791 0.00000 0.00000 0.07565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.66791 0.00000 0.00000 0.07565 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.66791 0.00000 0.00000 0.07565 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07565 0.00000 0.00000 1.65760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07565 0.00000 0.00000 1.65760 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07565 0.00000 0.00000 1.65760 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14667 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14667 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14745 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14667 ...
|
|
... only 12 components have been written...
|
|
Atom # 96 - Spin component 1
|
|
0.79655 1.56627 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.56627 3.08054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.27610 0.00000 0.00000 -0.41902 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 ...
|
|
0.00000 0.00000 0.00000 -0.27610 0.00000 0.00000 -0.41902 0.00000 -0.00009 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27610 0.00000 0.00000 -0.41902 0.00000 -0.00009 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.41902 0.00000 0.00000 -0.58000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 ...
|
|
0.00000 0.00000 0.00000 -0.41902 0.00000 0.00000 -0.58000 0.00000 -0.00017 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.41902 0.00000 0.00000 -0.58000 0.00000 -0.00017 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00017 0.00000 0.00111 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00017 0.00000 0.00111 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 0.00000 ...
|
|
0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 ...
|
|
... only 12 components have been written...
|
|
Atom # 96 - Spin component 2
|
|
0.79679 1.56676 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.56676 3.08155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.27646 0.00000 0.00000 -0.41968 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 ...
|
|
0.00000 0.00000 0.00000 -0.27646 0.00000 0.00000 -0.41968 0.00000 -0.00008 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.27646 0.00000 0.00000 -0.41968 0.00000 -0.00008 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.41968 0.00000 0.00000 -0.58125 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 ...
|
|
0.00000 0.00000 0.00000 -0.41968 0.00000 0.00000 -0.58125 0.00000 -0.00016 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.41968 0.00000 0.00000 -0.58125 0.00000 -0.00016 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00016 0.00000 0.00108 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00016 0.00000 0.00108 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00105 0.00000 ...
|
|
0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.20447 -0.09893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.09893 0.04785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.02815 0.00000 0.00000 -0.00541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.02815 0.00000 0.00000 -0.00541 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.02815 0.00000 0.00000 -0.00541 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00541 0.00000 0.00000 0.00367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00541 0.00000 0.00000 0.00367 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00541 0.00000 0.00000 0.00367 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16062 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16062 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07602 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16062 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.18027 -0.08978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.08978 0.04542 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.02371 0.00000 0.00000 -0.00378 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.02371 0.00000 0.00000 -0.00378 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.02371 0.00000 0.00000 -0.00378 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00378 0.00000 0.00000 0.00362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00378 0.00000 0.00000 0.00362 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00378 0.00000 0.00000 0.00362 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15365 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15365 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06872 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15365 ...
|
|
... only 12 components have been written...
|
|
Atom # 96 - Spin component 1
|
|
1.53336 -0.17309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.17309 0.02249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 3.72917 0.00000 0.00000 -1.31137 0.00000 0.00000 0.00000 0.00000 0.00000 0.02621 ...
|
|
0.00000 0.00000 0.00000 3.72917 0.00000 0.00000 -1.31137 0.00000 0.02621 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 3.72917 0.00000 0.00000 -1.31137 0.00000 0.02621 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.31137 0.00000 0.00000 0.46211 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01001 ...
|
|
0.00000 0.00000 0.00000 -1.31137 0.00000 0.00000 0.46211 0.00000 -0.01001 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.31137 0.00000 0.00000 0.46211 0.00000 -0.01001 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.02621 0.00000 0.00000 -0.01001 0.00000 0.03222 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02621 0.00000 0.00000 -0.01001 0.00000 0.03222 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09539 0.00000 ...
|
|
0.00000 0.00000 0.02621 0.00000 0.00000 -0.01001 0.00000 0.00000 0.00000 0.00000 0.00000 0.03222 ...
|
|
... only 12 components have been written...
|
|
Atom # 96 - Spin component 2
|
|
1.53362 -0.17274 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.17274 0.02249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 3.77797 0.00000 0.00000 -1.32797 0.00000 0.00000 0.00000 0.00000 0.00000 0.02473 ...
|
|
0.00000 0.00000 0.00000 3.77797 0.00000 0.00000 -1.32797 0.00000 0.02473 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 3.77797 0.00000 0.00000 -1.32797 0.00000 0.02473 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.32797 0.00000 0.00000 0.46769 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00984 ...
|
|
0.00000 0.00000 0.00000 -1.32797 0.00000 0.00000 0.46769 0.00000 -0.00984 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.32797 0.00000 0.00000 0.46769 0.00000 -0.00984 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.02473 0.00000 0.00000 -0.00984 0.00000 0.03081 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.02473 0.00000 0.00000 -0.00984 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 0.09170 0.00000 ...
|
|
0.00000 0.00000 0.02473 0.00000 0.00000 -0.00984 0.00000 0.00000 0.00000 0.00000 0.00000 0.03081 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 2.5898E-06; max= 2.8703E-04
|
|
0.5000 0.5000 0.5000 1 2.87030E-04 kpt; spin; max resid(k); each band:
|
|
5.78E-18 5.79E-18 5.79E-18 5.79E-18 5.78E-18 5.78E-18 5.79E-18 5.78E-18
|
|
4.70E-18 4.65E-18 4.69E-18 4.67E-18 4.66E-18 4.71E-18 4.70E-18 4.66E-18
|
|
4.64E-18 4.70E-18 4.68E-18 4.71E-18 4.67E-18 4.66E-18 4.70E-18 4.61E-18
|
|
4.65E-18 4.70E-18 4.67E-18 4.71E-18 4.71E-18 4.65E-18 4.71E-18 4.62E-18
|
|
6.35E-17 6.36E-17 6.35E-17 6.34E-17 6.37E-17 6.35E-17 6.35E-17 6.36E-17
|
|
6.36E-17 6.31E-17 6.35E-17 6.35E-17 6.35E-17 6.36E-17 6.35E-17 6.37E-17
|
|
6.35E-17 6.35E-17 6.35E-17 6.36E-17 6.34E-17 6.37E-17 6.35E-17 6.33E-17
|
|
3.85E-17 3.85E-17 3.86E-17 3.85E-17 3.86E-17 3.85E-17 3.86E-17 3.86E-17
|
|
4.09E-17 4.04E-17 4.09E-17 4.10E-17 4.10E-17 3.97E-17 4.09E-17 4.06E-17
|
|
4.10E-17 4.07E-17 4.07E-17 4.09E-17 4.10E-17 3.97E-17 4.07E-17 4.06E-17
|
|
4.09E-17 4.05E-17 4.10E-17 4.08E-17 4.07E-17 4.10E-17 4.05E-17 4.06E-17
|
|
2.09E-17 2.09E-17 2.09E-17 2.09E-17 2.09E-17 2.09E-17 2.09E-17 2.09E-17
|
|
5.10E-16 5.08E-16 5.08E-16 5.10E-16 5.11E-16 5.10E-16 5.05E-16 5.10E-16
|
|
5.10E-16 5.07E-16 5.04E-16 5.10E-16 5.09E-16 5.10E-16 5.08E-16 5.05E-16
|
|
5.09E-16 5.09E-16 5.07E-16 5.09E-16 5.10E-16 5.07E-16 5.10E-16 5.10E-16
|
|
4.77E-16 4.69E-16 4.69E-16 4.70E-16 4.85E-16 4.65E-16 4.69E-16 4.84E-16
|
|
4.77E-16 4.64E-16 4.69E-16 4.68E-16 4.72E-16 4.77E-16 4.70E-16 4.78E-16
|
|
3.55E-16 3.59E-16 3.60E-16 3.59E-16 3.61E-16 3.59E-16 3.61E-16 3.50E-16
|
|
3.59E-16 3.57E-16 3.59E-16 3.60E-16 3.59E-16 3.61E-16 3.57E-16 3.53E-16
|
|
3.59E-16 3.58E-16 3.59E-16 3.61E-16 3.59E-16 3.60E-16 3.58E-16 3.54E-16
|
|
7.33E-16 7.31E-16 7.33E-16 7.33E-16 7.33E-16 7.33E-16 7.33E-16 7.32E-16
|
|
4.20E-16 4.20E-16 4.20E-16 4.20E-16 4.18E-16 4.20E-16 4.20E-16 4.20E-16
|
|
4.19E-16 4.20E-16 4.20E-16 4.18E-16 4.20E-16 4.20E-16 4.20E-16 4.21E-16
|
|
4.19E-16 4.19E-16 4.21E-16 4.20E-16 4.20E-16 4.20E-16 4.18E-16 4.20E-16
|
|
3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15
|
|
3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15
|
|
3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.50E-15 3.49E-15 3.50E-15 3.50E-15
|
|
2.80E-15 2.84E-15 2.50E-15 2.84E-15 2.80E-15 2.84E-15 2.66E-15 2.82E-15
|
|
2.71E-15 2.82E-15 2.84E-15 2.79E-15 2.79E-15 2.78E-15 2.82E-15 2.69E-15
|
|
1.64E-14 1.65E-14 1.65E-14 1.65E-14 1.65E-14 1.64E-14 1.65E-14 1.65E-14
|
|
8.65E-15 8.66E-15 8.67E-15 8.66E-15 8.75E-15 8.66E-15 8.66E-15 8.66E-15
|
|
8.66E-15 8.69E-15 8.67E-15 8.66E-15 8.68E-15 8.70E-15 8.66E-15 8.67E-15
|
|
8.66E-15 8.67E-15 8.66E-15 8.66E-15 8.67E-15 8.71E-15 8.67E-15 8.66E-15
|
|
8.88E-15 8.85E-15 8.86E-15 8.85E-15 8.86E-15 8.86E-15 8.93E-15 8.87E-15
|
|
8.86E-15 8.87E-15 8.86E-15 8.89E-15 8.86E-15 8.86E-15 8.87E-15 8.96E-15
|
|
8.87E-15 8.87E-15 8.86E-15 8.86E-15 8.86E-15 8.93E-15 8.85E-15 8.86E-15
|
|
1.46E-14 1.46E-14 1.46E-14 1.46E-14 1.46E-14 1.46E-14 1.46E-14 1.46E-14
|
|
1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14
|
|
1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14
|
|
1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14 1.64E-14
|
|
2.93E-14 2.95E-14 2.95E-14 2.96E-14 2.95E-14 2.95E-14 2.95E-14 2.95E-14
|
|
2.92E-14 2.94E-14 2.95E-14 2.95E-14 2.94E-14 2.95E-14 2.96E-14 2.96E-14
|
|
2.93E-14 2.95E-14 2.95E-14 2.95E-14 2.96E-14 2.95E-14 2.95E-14 2.95E-14
|
|
2.71E-14 2.72E-14 2.70E-14 2.72E-14 2.67E-14 2.71E-14 2.70E-14 2.54E-14
|
|
2.73E-14 2.69E-14 2.71E-14 2.71E-14 2.69E-14 2.65E-14 2.70E-14 2.66E-14
|
|
3.51E-14 3.53E-14 3.70E-14 3.62E-14 3.69E-14 3.67E-14 3.70E-14 3.66E-14
|
|
3.48E-14 3.65E-14 3.64E-14 3.66E-14 3.69E-14 3.70E-14 3.66E-14 3.62E-14
|
|
3.64E-14 3.59E-14 3.56E-14 3.71E-14 3.67E-14 3.68E-14 3.64E-14 3.70E-14
|
|
6.15E-10 6.71E-10 7.12E-10 7.51E-10 7.83E-10 8.73E-10 9.11E-10 9.44E-10
|
|
9.95E-10 1.17E-09 1.18E-09 1.38E-09 1.50E-09 1.69E-09 2.09E-09 2.17E-09
|
|
2.51E-09 2.68E-09 4.06E-09 5.47E-09 9.18E-09 1.31E-08 2.06E-08 3.01E-08
|
|
6.44E-09 6.70E-09 9.44E-09 1.21E-08 1.17E-08 1.33E-08 1.45E-08 1.63E-08
|
|
2.52E-08 2.83E-08 3.46E-08 4.06E-08 4.29E-08 5.73E-08 7.44E-08 9.76E-08
|
|
1.29E-07 1.60E-07 2.28E-07 3.59E-07 5.12E-07 7.42E-07 1.03E-06 1.86E-06
|
|
2.21E-06 3.49E-06 6.14E-06 7.67E-06 7.91E-06 1.19E-05 1.59E-05 2.01E-05
|
|
3.05E-05 4.36E-05 5.27E-05 7.44E-05 1.08E-04 1.74E-04 2.87E-04 2.16E-04
|
|
0.5000 0.5000 0.5000 2 3.17583E-04 kpt; spin; max resid(k); each band:
|
|
1.77E-17 1.79E-17 1.77E-17 1.77E-17 1.77E-17 1.77E-17 1.77E-17 1.78E-17
|
|
1.47E-17 1.46E-17 1.48E-17 1.46E-17 1.47E-17 1.47E-17 1.46E-17 1.47E-17
|
|
1.46E-17 1.47E-17 1.47E-17 1.47E-17 1.47E-17 1.46E-17 1.47E-17 1.46E-17
|
|
1.46E-17 1.46E-17 1.48E-17 1.48E-17 1.47E-17 1.47E-17 1.47E-17 1.46E-17
|
|
6.41E-17 6.42E-17 6.41E-17 6.39E-17 6.44E-17 6.44E-17 6.41E-17 6.42E-17
|
|
6.41E-17 6.39E-17 6.42E-17 6.40E-17 6.39E-17 6.43E-17 6.38E-17 6.44E-17
|
|
6.40E-17 6.42E-17 6.43E-17 6.38E-17 6.43E-17 6.44E-17 6.41E-17 6.35E-17
|
|
3.90E-17 3.96E-17 3.91E-17 3.84E-17 3.95E-17 3.94E-17 3.83E-17 3.93E-17
|
|
3.18E-17 3.15E-17 3.21E-17 3.21E-17 3.16E-17 3.17E-17 3.19E-17 3.18E-17
|
|
3.20E-17 3.19E-17 3.17E-17 3.19E-17 3.20E-17 3.16E-17 3.17E-17 3.17E-17
|
|
3.19E-17 3.18E-17 3.20E-17 3.20E-17 3.20E-17 3.20E-17 3.16E-17 3.18E-17
|
|
2.58E-17 2.58E-17 2.58E-17 2.58E-17 2.58E-17 2.58E-17 2.58E-17 2.58E-17
|
|
6.87E-16 6.90E-16 6.89E-16 6.89E-16 6.90E-16 6.85E-16 6.88E-16 6.91E-16
|
|
6.87E-16 6.90E-16 6.90E-16 6.76E-16 6.91E-16 6.86E-16 6.91E-16 6.88E-16
|
|
6.87E-16 6.90E-16 6.88E-16 6.90E-16 6.91E-16 6.91E-16 6.89E-16 6.86E-16
|
|
9.43E-16 9.59E-16 9.50E-16 9.45E-16 9.65E-16 9.41E-16 9.45E-16 9.63E-16
|
|
9.51E-16 9.42E-16 9.48E-16 9.55E-16 9.41E-16 9.44E-16 9.51E-16 9.59E-16
|
|
5.74E-16 5.63E-16 5.75E-16 5.72E-16 5.73E-16 5.74E-16 5.60E-16 5.75E-16
|
|
5.72E-16 5.66E-16 5.75E-16 5.74E-16 5.70E-16 5.76E-16 5.62E-16 5.72E-16
|
|
5.75E-16 5.69E-16 5.74E-16 5.74E-16 5.72E-16 5.74E-16 5.70E-16 5.67E-16
|
|
8.01E-16 8.12E-16 8.07E-16 8.12E-16 8.10E-16 8.25E-16 8.14E-16 8.22E-16
|
|
8.01E-16 8.02E-16 8.00E-16 8.03E-16 8.00E-16 8.02E-16 8.00E-16 8.01E-16
|
|
8.01E-16 8.00E-16 8.01E-16 8.00E-16 8.01E-16 8.01E-16 7.98E-16 8.02E-16
|
|
8.01E-16 8.02E-16 8.02E-16 7.98E-16 7.97E-16 8.02E-16 8.02E-16 8.00E-16
|
|
4.36E-15 4.34E-15 4.36E-15 4.35E-15 4.35E-15 4.34E-15 4.35E-15 4.35E-15
|
|
4.35E-15 4.33E-15 4.36E-15 4.36E-15 4.36E-15 4.34E-15 4.34E-15 4.34E-15
|
|
4.34E-15 4.36E-15 4.36E-15 4.34E-15 4.36E-15 4.32E-15 4.36E-15 4.34E-15
|
|
4.14E-15 4.21E-15 4.21E-15 4.22E-15 4.21E-15 4.19E-15 4.21E-15 4.15E-15
|
|
4.18E-15 4.22E-15 4.18E-15 4.22E-15 4.19E-15 4.19E-15 4.21E-15 4.20E-15
|
|
8.04E-15 8.05E-15 8.05E-15 8.04E-15 8.06E-15 8.05E-15 8.04E-15 8.05E-15
|
|
8.39E-15 8.40E-15 8.40E-15 8.40E-15 8.39E-15 8.39E-15 8.39E-15 8.32E-15
|
|
8.40E-15 8.38E-15 8.39E-15 8.39E-15 8.40E-15 8.37E-15 8.27E-15 8.40E-15
|
|
8.39E-15 8.38E-15 8.41E-15 8.33E-15 8.40E-15 8.39E-15 8.39E-15 8.40E-15
|
|
7.95E-15 7.88E-15 7.96E-15 7.95E-15 7.95E-15 7.95E-15 7.89E-15 7.94E-15
|
|
7.92E-15 7.94E-15 7.95E-15 7.95E-15 7.94E-15 7.89E-15 7.92E-15 7.94E-15
|
|
7.92E-15 7.94E-15 7.96E-15 7.95E-15 7.93E-15 7.92E-15 7.94E-15 7.95E-15
|
|
1.61E-14 1.61E-14 1.61E-14 1.62E-14 1.61E-14 1.62E-14 1.61E-14 1.61E-14
|
|
2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.30E-14
|
|
2.30E-14 2.30E-14 2.29E-14 2.30E-14 2.30E-14 2.29E-14 2.30E-14 2.30E-14
|
|
2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.30E-14 2.29E-14 2.30E-14 2.30E-14
|
|
3.01E-14 3.08E-14 3.08E-14 3.10E-14 3.09E-14 3.09E-14 3.10E-14 3.08E-14
|
|
3.06E-14 3.07E-14 2.96E-14 3.10E-14 3.09E-14 3.09E-14 3.08E-14 3.09E-14
|
|
3.08E-14 3.08E-14 3.02E-14 3.08E-14 3.08E-14 3.10E-14 3.09E-14 3.10E-14
|
|
2.48E-14 2.40E-14 2.40E-14 2.47E-14 2.42E-14 2.48E-14 2.50E-14 2.83E-14
|
|
2.44E-14 2.34E-14 2.48E-14 2.37E-14 2.49E-14 2.54E-14 2.51E-14 2.59E-14
|
|
2.20E-14 2.22E-14 2.18E-14 2.22E-14 2.21E-14 2.15E-14 2.21E-14 2.21E-14
|
|
2.20E-14 2.20E-14 2.22E-14 2.19E-14 2.20E-14 2.19E-14 2.18E-14 2.22E-14
|
|
2.19E-14 2.21E-14 2.19E-14 2.22E-14 2.19E-14 2.21E-14 2.21E-14 2.21E-14
|
|
6.19E-10 7.20E-10 7.51E-10 7.86E-10 8.44E-10 8.50E-10 8.77E-10 9.18E-10
|
|
9.24E-10 9.56E-10 1.01E-09 1.02E-09 1.07E-09 1.12E-09 1.15E-09 1.16E-09
|
|
1.22E-09 1.26E-09 1.40E-09 1.47E-09 1.87E-09 2.19E-09 2.59E-09 3.19E-09
|
|
6.91E-09 1.00E-08 1.11E-08 1.43E-08 1.57E-08 1.71E-08 1.99E-08 2.04E-08
|
|
3.27E-08 3.70E-08 4.66E-08 4.96E-08 6.07E-08 8.57E-08 1.02E-07 1.41E-07
|
|
1.72E-07 2.01E-07 2.99E-07 4.53E-07 6.95E-07 7.45E-07 1.07E-06 1.98E-06
|
|
3.66E-06 5.07E-06 7.66E-06 8.90E-06 1.19E-05 1.68E-05 2.39E-05 3.44E-05
|
|
3.76E-05 6.95E-05 6.85E-05 1.22E-04 1.29E-04 1.82E-04 3.18E-04 2.09E-04
|
|
reduced coordinates (array xred) for 96 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.000000000000
|
|
0.250000000000 0.000000000000 0.250000000000
|
|
0.000000000000 0.250000000000 0.250000000000
|
|
0.000000000000 0.000000000000 0.500000000000
|
|
0.250000000000 0.250000000000 0.500000000000
|
|
0.250000000000 0.000000000000 0.750000000000
|
|
0.000000000000 0.250000000000 0.750000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.250000000000 0.750000000000 0.000000000000
|
|
0.250000000000 0.500000000000 0.250000000000
|
|
0.000000000000 0.750000000000 0.250000000000
|
|
0.000000000000 0.500000000000 0.500000000000
|
|
0.250000000000 0.750000000000 0.500000000000
|
|
0.250000000000 0.500000000000 0.750000000000
|
|
0.000000000000 0.750000000000 0.750000000000
|
|
0.500000000000 0.000000000000 0.000000000000
|
|
0.750000000000 0.250000000000 0.000000000000
|
|
0.750000000000 0.000000000000 0.250000000000
|
|
0.500000000000 0.250000000000 0.250000000000
|
|
0.500000000000 0.000000000000 0.500000000000
|
|
0.750000000000 0.250000000000 0.500000000000
|
|
0.750000000000 0.000000000000 0.750000000000
|
|
0.500000000000 0.250000000000 0.750000000000
|
|
0.500000000000 0.500000000000 0.000000000000
|
|
0.750000000000 0.750000000000 0.000000000000
|
|
0.750000000000 0.500000000000 0.250000000000
|
|
0.500000000000 0.750000000000 0.250000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.750000000000 0.750000000000 0.500000000000
|
|
0.750000000000 0.500000000000 0.750000000000
|
|
0.500000000000 0.750000000000 0.750000000000
|
|
0.125000000000 0.125000000000 0.125000000000
|
|
0.125000000000 0.375000000000 0.125000000000
|
|
0.375000000000 0.125000000000 0.125000000000
|
|
0.375000000000 0.375000000000 0.125000000000
|
|
0.125000000000 0.125000000000 0.375000000000
|
|
0.125000000000 0.375000000000 0.375000000000
|
|
0.375000000000 0.125000000000 0.375000000000
|
|
0.375000000000 0.375000000000 0.375000000000
|
|
0.125000000000 0.125000000000 0.625000000000
|
|
0.125000000000 0.375000000000 0.625000000000
|
|
0.375000000000 0.125000000000 0.625000000000
|
|
0.375000000000 0.375000000000 0.625000000000
|
|
0.125000000000 0.125000000000 0.875000000000
|
|
0.125000000000 0.375000000000 0.875000000000
|
|
0.375000000000 0.125000000000 0.875000000000
|
|
0.375000000000 0.375000000000 0.875000000000
|
|
0.125000000000 0.625000000000 0.125000000000
|
|
0.125000000000 0.875000000000 0.125000000000
|
|
0.375000000000 0.625000000000 0.125000000000
|
|
0.375000000000 0.875000000000 0.125000000000
|
|
0.125000000000 0.625000000000 0.375000000000
|
|
0.125000000000 0.875000000000 0.375000000000
|
|
0.375000000000 0.625000000000 0.375000000000
|
|
0.375000000000 0.875000000000 0.375000000000
|
|
0.125000000000 0.625000000000 0.625000000000
|
|
0.125000000000 0.875000000000 0.625000000000
|
|
0.375000000000 0.625000000000 0.625000000000
|
|
0.375000000000 0.875000000000 0.625000000000
|
|
0.125000000000 0.625000000000 0.875000000000
|
|
0.125000000000 0.875000000000 0.875000000000
|
|
0.375000000000 0.625000000000 0.875000000000
|
|
0.375000000000 0.875000000000 0.875000000000
|
|
0.625000000000 0.125000000000 0.125000000000
|
|
0.625000000000 0.375000000000 0.125000000000
|
|
0.875000000000 0.125000000000 0.125000000000
|
|
0.875000000000 0.375000000000 0.125000000000
|
|
0.625000000000 0.125000000000 0.375000000000
|
|
0.625000000000 0.375000000000 0.375000000000
|
|
0.875000000000 0.125000000000 0.375000000000
|
|
0.875000000000 0.375000000000 0.375000000000
|
|
0.625000000000 0.125000000000 0.625000000000
|
|
0.625000000000 0.375000000000 0.625000000000
|
|
0.875000000000 0.125000000000 0.625000000000
|
|
0.875000000000 0.375000000000 0.625000000000
|
|
0.625000000000 0.125000000000 0.875000000000
|
|
0.625000000000 0.375000000000 0.875000000000
|
|
0.875000000000 0.125000000000 0.875000000000
|
|
0.875000000000 0.375000000000 0.875000000000
|
|
0.625000000000 0.625000000000 0.125000000000
|
|
0.625000000000 0.875000000000 0.125000000000
|
|
0.875000000000 0.625000000000 0.125000000000
|
|
0.875000000000 0.875000000000 0.125000000000
|
|
0.625000000000 0.625000000000 0.375000000000
|
|
0.625000000000 0.875000000000 0.375000000000
|
|
0.875000000000 0.625000000000 0.375000000000
|
|
0.875000000000 0.875000000000 0.375000000000
|
|
0.625000000000 0.625000000000 0.625000000000
|
|
0.625000000000 0.875000000000 0.625000000000
|
|
0.875000000000 0.625000000000 0.625000000000
|
|
0.875000000000 0.875000000000 0.625000000000
|
|
0.625000000000 0.625000000000 0.875000000000
|
|
0.625000000000 0.875000000000 0.875000000000
|
|
0.875000000000 0.625000000000 0.875000000000
|
|
0.875000000000 0.875000000000 0.875000000000
|
|
rms dE/dt= 8.4672E-30; max dE/dt= 3.5236E-29; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 -0.000000000000
|
|
4 -0.000000000000 -0.000000000000 -0.000000000000
|
|
5 -0.000000000000 -0.000000000000 0.000000000000
|
|
6 0.000000000000 0.000000000000 -0.000000000000
|
|
7 0.000000000000 0.000000000000 -0.000000000000
|
|
8 -0.000000000000 -0.000000000000 0.000000000000
|
|
9 -0.000000000000 -0.000000000000 -0.000000000000
|
|
10 0.000000000000 -0.000000000000 -0.000000000000
|
|
11 0.000000000000 -0.000000000000 0.000000000000
|
|
12 -0.000000000000 0.000000000000 0.000000000000
|
|
13 -0.000000000000 -0.000000000000 0.000000000000
|
|
14 0.000000000000 0.000000000000 0.000000000000
|
|
15 0.000000000000 0.000000000000 -0.000000000000
|
|
16 -0.000000000000 -0.000000000000 -0.000000000000
|
|
17 -0.000000000000 -0.000000000000 -0.000000000000
|
|
18 0.000000000000 0.000000000000 -0.000000000000
|
|
19 0.000000000000 -0.000000000000 -0.000000000000
|
|
20 -0.000000000000 0.000000000000 0.000000000000
|
|
21 -0.000000000000 0.000000000000 -0.000000000000
|
|
22 0.000000000000 -0.000000000000 0.000000000000
|
|
23 0.000000000000 0.000000000000 -0.000000000000
|
|
24 0.000000000000 0.000000000000 -0.000000000000
|
|
25 -0.000000000000 0.000000000000 0.000000000000
|
|
26 0.000000000000 0.000000000000 -0.000000000000
|
|
27 0.000000000000 0.000000000000 -0.000000000000
|
|
28 -0.000000000000 -0.000000000000 -0.000000000000
|
|
29 -0.000000000000 0.000000000000 0.000000000000
|
|
30 0.000000000000 -0.000000000000 0.000000000000
|
|
31 0.000000000000 0.000000000000 -0.000000000000
|
|
32 -0.000000000000 0.000000000000 0.000000000000
|
|
33 0.000000000000 -0.000000000000 -0.000000000000
|
|
34 0.000000000000 0.000000000000 0.000000000000
|
|
35 0.000000000000 0.000000000000 0.000000000000
|
|
36 0.000000000000 0.000000000000 0.000000000000
|
|
37 0.000000000000 0.000000000000 0.000000000000
|
|
38 -0.000000000000 0.000000000000 0.000000000000
|
|
39 0.000000000000 0.000000000000 0.000000000000
|
|
40 0.000000000000 0.000000000000 0.000000000000
|
|
41 0.000000000000 0.000000000000 0.000000000000
|
|
42 0.000000000000 0.000000000000 0.000000000000
|
|
43 0.000000000000 -0.000000000000 0.000000000000
|
|
44 -0.000000000000 0.000000000000 0.000000000000
|
|
45 0.000000000000 -0.000000000000 0.000000000000
|
|
46 0.000000000000 -0.000000000000 0.000000000000
|
|
47 0.000000000000 0.000000000000 0.000000000000
|
|
48 0.000000000000 0.000000000000 0.000000000000
|
|
49 0.000000000000 0.000000000000 0.000000000000
|
|
50 0.000000000000 -0.000000000000 0.000000000000
|
|
51 0.000000000000 0.000000000000 0.000000000000
|
|
52 0.000000000000 -0.000000000000 0.000000000000
|
|
53 0.000000000000 0.000000000000 0.000000000000
|
|
54 0.000000000000 -0.000000000000 0.000000000000
|
|
55 -0.000000000000 0.000000000000 0.000000000000
|
|
56 0.000000000000 0.000000000000 0.000000000000
|
|
57 0.000000000000 0.000000000000 0.000000000000
|
|
58 0.000000000000 0.000000000000 0.000000000000
|
|
59 0.000000000000 0.000000000000 0.000000000000
|
|
60 -0.000000000000 0.000000000000 0.000000000000
|
|
61 0.000000000000 0.000000000000 0.000000000000
|
|
62 0.000000000000 0.000000000000 -0.000000000000
|
|
63 -0.000000000000 0.000000000000 0.000000000000
|
|
64 0.000000000000 -0.000000000000 0.000000000000
|
|
65 0.000000000000 0.000000000000 0.000000000000
|
|
66 -0.000000000000 0.000000000000 0.000000000000
|
|
67 -0.000000000000 0.000000000000 0.000000000000
|
|
68 -0.000000000000 0.000000000000 -0.000000000000
|
|
69 -0.000000000000 0.000000000000 0.000000000000
|
|
70 0.000000000000 0.000000000000 0.000000000000
|
|
71 -0.000000000000 -0.000000000000 0.000000000000
|
|
72 -0.000000000000 0.000000000000 0.000000000000
|
|
73 0.000000000000 -0.000000000000 0.000000000000
|
|
74 0.000000000000 -0.000000000000 0.000000000000
|
|
75 0.000000000000 0.000000000000 0.000000000000
|
|
76 0.000000000000 0.000000000000 0.000000000000
|
|
77 0.000000000000 0.000000000000 0.000000000000
|
|
78 0.000000000000 -0.000000000000 0.000000000000
|
|
79 0.000000000000 -0.000000000000 0.000000000000
|
|
80 0.000000000000 0.000000000000 -0.000000000000
|
|
81 0.000000000000 0.000000000000 0.000000000000
|
|
82 0.000000000000 -0.000000000000 0.000000000000
|
|
83 0.000000000000 0.000000000000 0.000000000000
|
|
84 -0.000000000000 -0.000000000000 0.000000000000
|
|
85 0.000000000000 0.000000000000 0.000000000000
|
|
86 0.000000000000 -0.000000000000 0.000000000000
|
|
87 0.000000000000 0.000000000000 0.000000000000
|
|
88 0.000000000000 0.000000000000 0.000000000000
|
|
89 0.000000000000 0.000000000000 0.000000000000
|
|
90 0.000000000000 0.000000000000 0.000000000000
|
|
91 0.000000000000 0.000000000000 0.000000000000
|
|
92 0.000000000000 0.000000000000 0.000000000000
|
|
93 0.000000000000 0.000000000000 -0.000000000000
|
|
94 0.000000000000 0.000000000000 -0.000000000000
|
|
95 0.000000000000 0.000000000000 0.000000000000
|
|
96 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.75000000000000 2.75000000000000 0.00000000000000
|
|
3 2.75000000000000 0.00000000000000 2.75000000000000
|
|
4 0.00000000000000 2.75000000000000 2.75000000000000
|
|
5 0.00000000000000 0.00000000000000 5.50000000000000
|
|
6 2.75000000000000 2.75000000000000 5.50000000000000
|
|
7 2.75000000000000 0.00000000000000 8.25000000000000
|
|
8 0.00000000000000 2.75000000000000 8.25000000000000
|
|
9 0.00000000000000 5.50000000000000 0.00000000000000
|
|
10 2.75000000000000 8.25000000000000 0.00000000000000
|
|
11 2.75000000000000 5.50000000000000 2.75000000000000
|
|
12 0.00000000000000 8.25000000000000 2.75000000000000
|
|
13 0.00000000000000 5.50000000000000 5.50000000000000
|
|
14 2.75000000000000 8.25000000000000 5.50000000000000
|
|
15 2.75000000000000 5.50000000000000 8.25000000000000
|
|
16 0.00000000000000 8.25000000000000 8.25000000000000
|
|
17 5.50000000000000 0.00000000000000 0.00000000000000
|
|
18 8.25000000000000 2.75000000000000 0.00000000000000
|
|
19 8.25000000000000 0.00000000000000 2.75000000000000
|
|
20 5.50000000000000 2.75000000000000 2.75000000000000
|
|
21 5.50000000000000 0.00000000000000 5.50000000000000
|
|
22 8.25000000000000 2.75000000000000 5.50000000000000
|
|
23 8.25000000000000 0.00000000000000 8.25000000000000
|
|
24 5.50000000000000 2.75000000000000 8.25000000000000
|
|
25 5.50000000000000 5.50000000000000 0.00000000000000
|
|
26 8.25000000000000 8.25000000000000 0.00000000000000
|
|
27 8.25000000000000 5.50000000000000 2.75000000000000
|
|
28 5.50000000000000 8.25000000000000 2.75000000000000
|
|
29 5.50000000000000 5.50000000000000 5.50000000000000
|
|
30 8.25000000000000 8.25000000000000 5.50000000000000
|
|
31 8.25000000000000 5.50000000000000 8.25000000000000
|
|
32 5.50000000000000 8.25000000000000 8.25000000000000
|
|
33 1.37500000000000 1.37500000000000 1.37500000000000
|
|
34 1.37500000000000 4.12500000000000 1.37500000000000
|
|
35 4.12500000000000 1.37500000000000 1.37500000000000
|
|
36 4.12500000000000 4.12500000000000 1.37500000000000
|
|
37 1.37500000000000 1.37500000000000 4.12500000000000
|
|
38 1.37500000000000 4.12500000000000 4.12500000000000
|
|
39 4.12500000000000 1.37500000000000 4.12500000000000
|
|
40 4.12500000000000 4.12500000000000 4.12500000000000
|
|
41 1.37500000000000 1.37500000000000 6.87500000000000
|
|
42 1.37500000000000 4.12500000000000 6.87500000000000
|
|
43 4.12500000000000 1.37500000000000 6.87500000000000
|
|
44 4.12500000000000 4.12500000000000 6.87500000000000
|
|
45 1.37500000000000 1.37500000000000 9.62500000000000
|
|
46 1.37500000000000 4.12500000000000 9.62500000000000
|
|
47 4.12500000000000 1.37500000000000 9.62500000000000
|
|
48 4.12500000000000 4.12500000000000 9.62500000000000
|
|
49 1.37500000000000 6.87500000000000 1.37500000000000
|
|
50 1.37500000000000 9.62500000000000 1.37500000000000
|
|
51 4.12500000000000 6.87500000000000 1.37500000000000
|
|
52 4.12500000000000 9.62500000000000 1.37500000000000
|
|
53 1.37500000000000 6.87500000000000 4.12500000000000
|
|
54 1.37500000000000 9.62500000000000 4.12500000000000
|
|
55 4.12500000000000 6.87500000000000 4.12500000000000
|
|
56 4.12500000000000 9.62500000000000 4.12500000000000
|
|
57 1.37500000000000 6.87500000000000 6.87500000000000
|
|
58 1.37500000000000 9.62500000000000 6.87500000000000
|
|
59 4.12500000000000 6.87500000000000 6.87500000000000
|
|
60 4.12500000000000 9.62500000000000 6.87500000000000
|
|
61 1.37500000000000 6.87500000000000 9.62500000000000
|
|
62 1.37500000000000 9.62500000000000 9.62500000000000
|
|
63 4.12500000000000 6.87500000000000 9.62500000000000
|
|
64 4.12500000000000 9.62500000000000 9.62500000000000
|
|
65 6.87500000000000 1.37500000000000 1.37500000000000
|
|
66 6.87500000000000 4.12500000000000 1.37500000000000
|
|
67 9.62500000000000 1.37500000000000 1.37500000000000
|
|
68 9.62500000000000 4.12500000000000 1.37500000000000
|
|
69 6.87500000000000 1.37500000000000 4.12500000000000
|
|
70 6.87500000000000 4.12500000000000 4.12500000000000
|
|
71 9.62500000000000 1.37500000000000 4.12500000000000
|
|
72 9.62500000000000 4.12500000000000 4.12500000000000
|
|
73 6.87500000000000 1.37500000000000 6.87500000000000
|
|
74 6.87500000000000 4.12500000000000 6.87500000000000
|
|
75 9.62500000000000 1.37500000000000 6.87500000000000
|
|
76 9.62500000000000 4.12500000000000 6.87500000000000
|
|
77 6.87500000000000 1.37500000000000 9.62500000000000
|
|
78 6.87500000000000 4.12500000000000 9.62500000000000
|
|
79 9.62500000000000 1.37500000000000 9.62500000000000
|
|
80 9.62500000000000 4.12500000000000 9.62500000000000
|
|
81 6.87500000000000 6.87500000000000 1.37500000000000
|
|
82 6.87500000000000 9.62500000000000 1.37500000000000
|
|
83 9.62500000000000 6.87500000000000 1.37500000000000
|
|
84 9.62500000000000 9.62500000000000 1.37500000000000
|
|
85 6.87500000000000 6.87500000000000 4.12500000000000
|
|
86 6.87500000000000 9.62500000000000 4.12500000000000
|
|
87 9.62500000000000 6.87500000000000 4.12500000000000
|
|
88 9.62500000000000 9.62500000000000 4.12500000000000
|
|
89 6.87500000000000 6.87500000000000 6.87500000000000
|
|
90 6.87500000000000 9.62500000000000 6.87500000000000
|
|
91 9.62500000000000 6.87500000000000 6.87500000000000
|
|
92 9.62500000000000 9.62500000000000 6.87500000000000
|
|
93 6.87500000000000 6.87500000000000 9.62500000000000
|
|
94 6.87500000000000 9.62500000000000 9.62500000000000
|
|
95 9.62500000000000 6.87500000000000 9.62500000000000
|
|
96 9.62500000000000 9.62500000000000 9.62500000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
6 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
7 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
8 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
9 0.00000000000000 0.00000000000000 0.00000000000000
|
|
10 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
11 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
12 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
13 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
14 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
15 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
16 0.00000000000000 0.00000000000000 0.00000000000000
|
|
17 0.00000000000000 0.00000000000000 0.00000000000000
|
|
18 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
19 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
20 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
21 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
22 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
23 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
24 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
25 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
26 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
27 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
28 0.00000000000000 0.00000000000000 0.00000000000000
|
|
29 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
30 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
31 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
32 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
33 0.00000000000000 0.00000000000000 0.00000000000000
|
|
34 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
35 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
36 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
37 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
38 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
39 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
40 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
41 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
42 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
43 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
44 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
45 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
46 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
47 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
48 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
49 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
50 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
51 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
52 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
53 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
54 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
55 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
56 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
57 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
58 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
59 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
60 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
61 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
62 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
63 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
64 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
65 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
66 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
67 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
68 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
69 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
70 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
71 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
72 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
73 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
74 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
75 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
76 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
77 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
78 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
79 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
80 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
81 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
82 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
83 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
84 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
85 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
86 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
87 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
88 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
89 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
90 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
91 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
92 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
93 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
94 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
95 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
96 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.0676686E-31 1.6827785E-30 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
3 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 0.00000000000000 0.00000000000000
|
|
5 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
6 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
7 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
8 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
9 0.00000000000000 0.00000000000000 0.00000000000000
|
|
10 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
11 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
12 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
13 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
14 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
15 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
16 0.00000000000000 0.00000000000000 0.00000000000000
|
|
17 0.00000000000000 0.00000000000000 0.00000000000000
|
|
18 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
19 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
20 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
21 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
22 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
23 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
24 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
25 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
26 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
27 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
28 0.00000000000000 0.00000000000000 0.00000000000000
|
|
29 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
30 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
31 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
32 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
33 0.00000000000000 0.00000000000000 0.00000000000000
|
|
34 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
35 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
36 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
37 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
38 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
39 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
40 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
41 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
42 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
43 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
44 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
45 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
46 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
47 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
48 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
49 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
50 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
51 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
52 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
53 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
54 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
55 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
56 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
57 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
58 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
59 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
60 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
61 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
62 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
63 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
64 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
65 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
66 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
67 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
68 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
69 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
70 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
71 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
72 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
73 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
74 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
75 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
76 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
77 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
78 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
79 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
80 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
81 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
82 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
83 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
84 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
85 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
86 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
87 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
88 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
89 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
90 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
91 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
92 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
93 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
94 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
95 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
96 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.0916791E-29 8.6531941E-29 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 20.786987461742 20.786987461742 20.786987461742 bohr
|
|
= 11.000000000000 11.000000000000 11.000000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.40044 Average Vxc (hartree)= -0.42138
|
|
Magnetization (Bohr magneton)= 3.23212240E+01
|
|
Total spin up = 4.32160612E+02 Total spin down = 3.99839388E+02
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband=448, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-1.25258 -1.25258 -1.25258 -1.25258 -1.25258 -1.25258 -1.25258 -1.25258
|
|
-1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079
|
|
-1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079
|
|
-1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079 -1.25079
|
|
-0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743
|
|
-0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743
|
|
-0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743 -0.51743
|
|
-0.50216 -0.50216 -0.50216 -0.50216 -0.50216 -0.50216 -0.50216 -0.50216
|
|
-0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373
|
|
-0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373
|
|
-0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373 -0.48373
|
|
-0.45751 -0.45751 -0.45751 -0.45751 -0.45751 -0.45751 -0.45751 -0.45751
|
|
-0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338
|
|
-0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338
|
|
-0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338 -0.34338
|
|
-0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281
|
|
-0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281 -0.33281
|
|
-0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487
|
|
-0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487
|
|
-0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487 -0.32487
|
|
-0.30443 -0.30443 -0.30443 -0.30443 -0.30443 -0.30443 -0.30443 -0.30443
|
|
-0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064
|
|
-0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064
|
|
-0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064 -0.28064
|
|
0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099
|
|
0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099
|
|
0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099 0.11099
|
|
0.12868 0.12868 0.12868 0.12868 0.12868 0.12868 0.12868 0.12868
|
|
0.12868 0.12868 0.12868 0.12868 0.12868 0.12868 0.12868 0.12868
|
|
0.13598 0.13598 0.13598 0.13598 0.13598 0.13598 0.13598 0.13598
|
|
0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788
|
|
0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788
|
|
0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788 0.16788
|
|
0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822
|
|
0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822
|
|
0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822 0.16822
|
|
0.19887 0.19887 0.19887 0.19887 0.19887 0.19887 0.19887 0.19887
|
|
0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304
|
|
0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304
|
|
0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304 0.20304
|
|
0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366
|
|
0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366
|
|
0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366 0.22366
|
|
0.22801 0.22801 0.22801 0.22801 0.22801 0.22801 0.22801 0.22801
|
|
0.22801 0.22801 0.22801 0.22801 0.22801 0.22801 0.22801 0.22801
|
|
0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096
|
|
0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096
|
|
0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096 0.24096
|
|
0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473
|
|
0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473
|
|
0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473 0.38473
|
|
0.38891 0.38891 0.38891 0.38891 0.38891 0.38891 0.38891 0.38891
|
|
0.38891 0.38891 0.38891 0.38891 0.38891 0.38891 0.38891 0.38891
|
|
0.38891 0.38892 0.38892 0.38892 0.38892 0.38892 0.38892 0.38893
|
|
0.40242 0.40244 0.40245 0.40247 0.40248 0.40250 0.40256 0.40260
|
|
0.40267 0.40283 0.40305 0.40338 0.40362 0.40408 0.40616 0.40850
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.01848 0.01791 0.01758 0.01689 0.01666 0.01591 0.01414 0.01293
|
|
0.01141 0.00822 0.00531 0.00276 0.00172 0.00069 0.00001 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband=448, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-1.23223 -1.23223 -1.23223 -1.23223 -1.23223 -1.23223 -1.23223 -1.23223
|
|
-1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035
|
|
-1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035
|
|
-1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035 -1.23035
|
|
-0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547
|
|
-0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547
|
|
-0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547 -0.51547
|
|
-0.50099 -0.50099 -0.50099 -0.50099 -0.50099 -0.50099 -0.50099 -0.50099
|
|
-0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335
|
|
-0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335
|
|
-0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335 -0.48335
|
|
-0.45842 -0.45842 -0.45842 -0.45842 -0.45842 -0.45842 -0.45842 -0.45842
|
|
-0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876
|
|
-0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876
|
|
-0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876 -0.32876
|
|
-0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772
|
|
-0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772 -0.31772
|
|
-0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170
|
|
-0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170
|
|
-0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170 -0.31170
|
|
-0.29160 -0.29160 -0.29160 -0.29160 -0.29160 -0.29160 -0.29160 -0.29160
|
|
-0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851
|
|
-0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851
|
|
-0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851 -0.26851
|
|
0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290
|
|
0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290
|
|
0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290 0.11290
|
|
0.13046 0.13046 0.13046 0.13046 0.13046 0.13046 0.13046 0.13046
|
|
0.13046 0.13046 0.13046 0.13046 0.13046 0.13046 0.13046 0.13046
|
|
0.13797 0.13797 0.13797 0.13797 0.13797 0.13797 0.13797 0.13797
|
|
0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005
|
|
0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005
|
|
0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005 0.17005
|
|
0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029
|
|
0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029
|
|
0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029 0.17029
|
|
0.20074 0.20074 0.20074 0.20074 0.20074 0.20074 0.20074 0.20074
|
|
0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543
|
|
0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543
|
|
0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543 0.20543
|
|
0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626
|
|
0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626
|
|
0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626 0.22626
|
|
0.23128 0.23128 0.23128 0.23128 0.23128 0.23128 0.23128 0.23128
|
|
0.23128 0.23128 0.23128 0.23128 0.23128 0.23128 0.23128 0.23128
|
|
0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212
|
|
0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212
|
|
0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212 0.24212
|
|
0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011
|
|
0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011
|
|
0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011 0.40011
|
|
0.40999 0.40999 0.40999 0.40999 0.40999 0.40999 0.40999 0.40999
|
|
0.40999 0.40999 0.40999 0.40999 0.40999 0.40999 0.40999 0.40999
|
|
0.40999 0.40999 0.40999 0.41000 0.41000 0.41000 0.41000 0.41000
|
|
0.42413 0.42415 0.42418 0.42420 0.42421 0.42427 0.42434 0.42442
|
|
0.42454 0.42472 0.42505 0.42548 0.42572 0.42637 0.42888 0.42996
|
|
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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.65998 0.65998 0.65998 0.65998 0.65998 0.65998 0.65998 0.65998
|
|
0.65998 0.65998 0.65997 0.65997 0.65997 0.65997 0.65997 0.65997
|
|
0.65997 0.65997 0.65997 0.65997 0.65997 0.65997 0.65997 0.65997
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Total charge density [el/Bohr^3]
|
|
, Maximum= 8.5293E-01 at reduced coord. 0.6250 0.8750 0.0000
|
|
,Next maximum= 8.5293E-01 at reduced coord. 0.8750 0.8750 0.0000
|
|
, Minimum= 4.7567E-03 at reduced coord. 0.2500 0.0000 0.0000
|
|
,Next minimum= 4.7567E-03 at reduced coord. 0.7500 0.0000 0.0000
|
|
, Integrated= 8.3199E+02
|
|
Spin up density [el/Bohr^3]
|
|
, Maximum= 4.2455E-01 at reduced coord. 0.6250 0.8750 0.0000
|
|
,Next maximum= 4.2455E-01 at reduced coord. 0.8750 0.8750 0.0000
|
|
, Minimum= 2.5699E-03 at reduced coord. 0.2500 0.0000 0.0000
|
|
,Next minimum= 2.5699E-03 at reduced coord. 0.7500 0.0000 0.0000
|
|
, Integrated= 4.3215E+02
|
|
Spin down density [el/Bohr^3]
|
|
, Maximum= 4.2838E-01 at reduced coord. 0.6250 0.8750 0.0000
|
|
,Next maximum= 4.2838E-01 at reduced coord. 0.8750 0.8750 0.0000
|
|
, Minimum= 2.1868E-03 at reduced coord. 0.2500 0.0000 0.0000
|
|
,Next minimum= 2.1868E-03 at reduced coord. 0.7500 0.0000 0.0000
|
|
, Integrated= 3.9984E+02
|
|
Magnetization (spin up - spin down) [el/Bohr^3]
|
|
, Maximum= 9.1265E-02 at reduced coord. 0.0000 0.7500 0.0000
|
|
,Next maximum= 9.1265E-02 at reduced coord. 0.5000 0.7500 0.0000
|
|
, Minimum= -3.8247E-03 at reduced coord. 0.1250 0.1250 0.0000
|
|
,Next minimum= -3.8247E-03 at reduced coord. 0.3750 0.1250 0.0000
|
|
, Integrated= 3.2319E+01
|
|
Relative magnetization (=zeta, between -1 and 1)
|
|
, Maximum= 2.2272E-01 at reduced coord. 0.0000 0.7500 0.0000
|
|
,Next maximum= 2.2272E-01 at reduced coord. 0.5000 0.7500 0.0000
|
|
, Minimum= -6.1504E-03 at reduced coord. 0.1563 0.0938 0.0156
|
|
,Next minimum= -6.1504E-03 at reduced coord. 0.3438 0.0938 0.0156
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 8.83895046060495E+02
|
|
Hartree energy = 4.20886454769814E+02
|
|
XC energy = -4.17443632841268E+02
|
|
Ewald energy = -2.42714040968598E+03
|
|
PspCore energy = 1.60219506129119E+02
|
|
Loc. psp. energy= -1.60873692208881E+03
|
|
Spherical terms = 3.23539441725674E+02
|
|
>>>>> Internal E= -2.66478051593096E+03
|
|
|
|
-kT*entropy = -8.11580371863640E-03
|
|
>>>>>>>>> Etotal= -2.66478863173468E+03
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -1.06886929924822E+02
|
|
Ewald energy = -2.42714040968598E+03
|
|
PspCore energy = 1.60219506129119E+02
|
|
Dble-C XC-energy= -2.95153847944247E+02
|
|
Spherical terms = 4.18499686137720E+00
|
|
>>>>> Internal E= -2.66477668456455E+03
|
|
|
|
-kT*entropy = -8.11580371863640E-03
|
|
>>>> Etotal (DC)= -2.66478480036827E+03
|
|
|
|
>Total energy in eV = -7.25125863638965E+04
|
|
>Total DC energy in eV = -7.25124821071146E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.21950391E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.21950391E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.21950391E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.7125E+02 GPa]
|
|
- sigma(1 1)= 2.71247124E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.71247124E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.71247124E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
accesswff 1
|
|
acell 2.0786987462E+01 2.0786987462E+01 2.0786987462E+01 Bohr
|
|
amu 2.38028900E+02 1.59994000E+01
|
|
bandpp 28
|
|
chksymbreak 0
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal -2.6647848004E+03
|
|
fcart -3.9248710018E-31 -6.1793313670E-31 -1.1234417964E-30
|
|
-2.0273836755E-31 1.7901154035E-31 -3.9290917582E-31
|
|
-5.5693600180E-31 -6.5746412267E-31 7.2660834671E-31
|
|
4.5505723891E-31 1.2036546966E-30 6.4438389591E-31
|
|
1.2646518315E-30 1.5845542765E-31 -3.8342173918E-31
|
|
-8.4472157962E-31 -2.3387107790E-32 4.6412259991E-31
|
|
-6.4232293148E-31 -1.9732344604E-31 7.5137698011E-32
|
|
1.3658511555E-30 1.0627452617E-31 -4.7038990831E-31
|
|
6.7643076031E-31 1.4738675158E-31 8.5310750180E-31
|
|
-7.0241003015E-31 7.4035154105E-31 2.2693668412E-31
|
|
-7.2138490341E-31 2.6123599116E-31 -1.0190799935E-30
|
|
1.4607255219E-30 -7.0252944667E-31 -3.4863447153E-31
|
|
7.7130512663E-31 2.5807351228E-31 -4.4034635897E-31
|
|
-9.9652056573E-31 -3.4121623495E-31 -6.1744517610E-31
|
|
-1.1293446786E-30 -6.1477065783E-31 7.8511420594E-31
|
|
1.0179784790E-30 4.5256596323E-31 5.5188138875E-31
|
|
9.5156642263E-31 6.0120247046E-31 9.5746930475E-31
|
|
-1.6827784821E-30 -3.8074722091E-31 4.3566029001E-31
|
|
-1.0755825377E-30 5.2055925909E-31 1.2573736005E-31
|
|
1.1134458102E-30 -2.5108558695E-31 -1.1461103462E-31
|
|
1.0843905355E-30 -2.1787955874E-31 1.6052462770E-31
|
|
-1.0249828756E-30 7.0398303397E-31 -3.3282207715E-31
|
|
-2.6282546622E-31 -2.3527319256E-31 7.3688640307E-31
|
|
-9.7585944885E-32 -2.3387107790E-32 3.9138558573E-31
|
|
1.0480220284E-30 -4.9143398162E-31 -3.8342173918E-31
|
|
-1.2020816927E-30 -9.9286600843E-32 1.6052462770E-31
|
|
-1.0724200588E-30 -6.9699510863E-31 1.3838727555E-31
|
|
1.1515932116E-30 8.3996962569E-31 3.4711088145E-31
|
|
4.7245087273E-31 -5.1357133376E-31 -2.6061626060E-32
|
|
-6.7078524138E-31 1.0992928936E-30 -2.5692258410E-31
|
|
-5.9488574832E-31 -2.3387107790E-32 3.8901372657E-31
|
|
1.2978578597E-30 -1.7202361502E-31 -3.8381704904E-31
|
|
1.2310196098E-32 3.6699990876E-32 2.7305204993E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-2.0431960699E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
-7.3076733586E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
6.6072337011E-32 -7.8137523352E-32 -2.6061626060E-32
|
|
-1.6320738159E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -7.8242527533E-32
|
|
-1.2051391674E-31 4.7768666947E-32 -1.1026262617E-31
|
|
1.5778422445E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 6.9906019087E-32 -2.6061626060E-32
|
|
1.2310196098E-32 1.2683063888E-31 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-3.2923752264E-31 -2.3387107790E-32 -7.9823766972E-32
|
|
-4.0661325095E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-3.7498846218E-32 3.0375033122E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -8.7427305054E-32 -2.6061626060E-32
|
|
-8.5726649095E-32 9.0462131789E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -1.3091138962E-31 -2.6061626060E-32
|
|
1.2310196098E-32 5.4093624701E-32 -2.6061626060E-32
|
|
1.5620298501E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
-7.6239212463E-32 -1.0323969944E-31 -2.6061626060E-32
|
|
-5.3706550463E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -1.1351775579E-31 -2.6061626060E-32
|
|
1.5145926670E-31 -8.9008544492E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 2.2956796537E-32
|
|
1.0876580185E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 7.1487258526E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
7.0025435607E-32 -1.5818776993E-31 -2.6061626060E-32
|
|
2.6530850627E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
7.7141013081E-32 -2.3387107790E-32 9.0950092397E-32
|
|
6.0537998975E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
2.3052123863E-31 7.6230976841E-32 -7.6661288095E-32
|
|
6.7653576449E-32 -2.3387107790E-32 -7.5080048656E-32
|
|
1.2310196098E-32 4.4606188069E-32 -8.4567485288E-32
|
|
1.2310196098E-32 6.0023272596E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-1.8218225485E-31 -7.9916417720E-32 -2.6061626060E-32
|
|
-4.2242564534E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-4.2242564534E-32 5.8442033157E-32 -2.6061626060E-32
|
|
-6.5170536393E-32 4.7768666947E-32 -2.6061626060E-32
|
|
-1.3000135338E-31 -2.3387107790E-32 2.9281754291E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 5.2512385262E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -9.0892443042E-32
|
|
7.5559773642E-32 6.7534159929E-32 -2.6061626060E-32
|
|
-5.4497170183E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-4.6986282849E-32 4.6187427508E-32 -1.2251723181E-31
|
|
-5.8845578639E-32 -2.3387107790E-32 -7.8242527533E-32
|
|
-4.6195663130E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
-7.8215761762E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 -9.1683062762E-32
|
|
-1.1893267731E-31 -1.4356130512E-31 -2.6061626060E-32
|
|
1.2310196098E-32 -2.3387107790E-32 4.6675388116E-32
|
|
1.2310196098E-32 -2.3387107790E-32 4.5094148677E-32
|
|
-2.4701307183E-31 -2.3387107790E-32 -2.6061626060E-32
|
|
1.9415273154E-31 -1.2063333326E-31 -2.6061626060E-32
|
|
- fftalg 402
|
|
fft_opt_lob 2
|
|
iprcch 6
|
|
istwfk 1
|
|
ixc 11
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 0
|
|
maxnsym ***
|
|
P mkmem 1
|
|
natom 96
|
|
nband 448
|
|
nbdbuf 20
|
|
ngfft 64 64 64
|
|
ngfftdg 64 64 64
|
|
nkpt 1
|
|
nline 6
|
|
- npband 16
|
|
- npfft 32
|
|
- npkpt 2
|
|
- np_slk 64
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 28
|
|
nsym 1536
|
|
ntypat 2
|
|
occ 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 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 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
|
|
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 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 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
|
|
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 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 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
|
|
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 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 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
|
|
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 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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occopt 3
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paral_kgb 1
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pawecutdg 1.00000000E+01 Hartree
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pawmixdg 1
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prtden 0
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prtwf 0
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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strten 9.2195039139E-03 9.2195039139E-03 9.2195039139E-03
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|
|
7.7951202982E+00 7.7951202982E+00 7.7951202982E+00
|
|
2.5983734327E+00 2.5983734327E+00 1.2991867164E+01
|
|
2.5983734327E+00 7.7951202982E+00 1.2991867164E+01
|
|
7.7951202982E+00 2.5983734327E+00 1.2991867164E+01
|
|
7.7951202982E+00 7.7951202982E+00 1.2991867164E+01
|
|
2.5983734327E+00 2.5983734327E+00 1.8188614029E+01
|
|
2.5983734327E+00 7.7951202982E+00 1.8188614029E+01
|
|
7.7951202982E+00 2.5983734327E+00 1.8188614029E+01
|
|
7.7951202982E+00 7.7951202982E+00 1.8188614029E+01
|
|
2.5983734327E+00 1.2991867164E+01 2.5983734327E+00
|
|
2.5983734327E+00 1.8188614029E+01 2.5983734327E+00
|
|
7.7951202982E+00 1.2991867164E+01 2.5983734327E+00
|
|
7.7951202982E+00 1.8188614029E+01 2.5983734327E+00
|
|
2.5983734327E+00 1.2991867164E+01 7.7951202982E+00
|
|
2.5983734327E+00 1.8188614029E+01 7.7951202982E+00
|
|
7.7951202982E+00 1.2991867164E+01 7.7951202982E+00
|
|
7.7951202982E+00 1.8188614029E+01 7.7951202982E+00
|
|
2.5983734327E+00 1.2991867164E+01 1.2991867164E+01
|
|
2.5983734327E+00 1.8188614029E+01 1.2991867164E+01
|
|
7.7951202982E+00 1.2991867164E+01 1.2991867164E+01
|
|
7.7951202982E+00 1.8188614029E+01 1.2991867164E+01
|
|
2.5983734327E+00 1.2991867164E+01 1.8188614029E+01
|
|
2.5983734327E+00 1.8188614029E+01 1.8188614029E+01
|
|
7.7951202982E+00 1.2991867164E+01 1.8188614029E+01
|
|
7.7951202982E+00 1.8188614029E+01 1.8188614029E+01
|
|
1.2991867164E+01 2.5983734327E+00 2.5983734327E+00
|
|
1.2991867164E+01 7.7951202982E+00 2.5983734327E+00
|
|
1.8188614029E+01 2.5983734327E+00 2.5983734327E+00
|
|
1.8188614029E+01 7.7951202982E+00 2.5983734327E+00
|
|
1.2991867164E+01 2.5983734327E+00 7.7951202982E+00
|
|
1.2991867164E+01 7.7951202982E+00 7.7951202982E+00
|
|
1.8188614029E+01 2.5983734327E+00 7.7951202982E+00
|
|
1.8188614029E+01 7.7951202982E+00 7.7951202982E+00
|
|
1.2991867164E+01 2.5983734327E+00 1.2991867164E+01
|
|
1.2991867164E+01 7.7951202982E+00 1.2991867164E+01
|
|
1.8188614029E+01 2.5983734327E+00 1.2991867164E+01
|
|
1.8188614029E+01 7.7951202982E+00 1.2991867164E+01
|
|
1.2991867164E+01 2.5983734327E+00 1.8188614029E+01
|
|
1.2991867164E+01 7.7951202982E+00 1.8188614029E+01
|
|
1.8188614029E+01 2.5983734327E+00 1.8188614029E+01
|
|
1.8188614029E+01 7.7951202982E+00 1.8188614029E+01
|
|
1.2991867164E+01 1.2991867164E+01 2.5983734327E+00
|
|
1.2991867164E+01 1.8188614029E+01 2.5983734327E+00
|
|
1.8188614029E+01 1.2991867164E+01 2.5983734327E+00
|
|
1.8188614029E+01 1.8188614029E+01 2.5983734327E+00
|
|
1.2991867164E+01 1.2991867164E+01 7.7951202982E+00
|
|
1.2991867164E+01 1.8188614029E+01 7.7951202982E+00
|
|
1.8188614029E+01 1.2991867164E+01 7.7951202982E+00
|
|
1.8188614029E+01 1.8188614029E+01 7.7951202982E+00
|
|
1.2991867164E+01 1.2991867164E+01 1.2991867164E+01
|
|
1.2991867164E+01 1.8188614029E+01 1.2991867164E+01
|
|
1.8188614029E+01 1.2991867164E+01 1.2991867164E+01
|
|
1.8188614029E+01 1.8188614029E+01 1.2991867164E+01
|
|
1.2991867164E+01 1.2991867164E+01 1.8188614029E+01
|
|
1.2991867164E+01 1.8188614029E+01 1.8188614029E+01
|
|
1.8188614029E+01 1.2991867164E+01 1.8188614029E+01
|
|
1.8188614029E+01 1.8188614029E+01 1.8188614029E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
1.2500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
3.7500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 3.7500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
|
|
6.2500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
|
|
8.7500000000E-01 8.7500000000E-01 8.7500000000E-01
|
|
znucl 92.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Large scale ab initio calculations based on three levels of parallelization
|
|
F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications.
|
|
This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
|
|
[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.
|
|
|
|
[3] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
Comment : the third generic paper describing the ABINIT project.
|
|
Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
The licence allows the authors to put it on the Web.
|
|
|
|
[4] A brief introduction to the ABINIT software package.
|
|
X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
Z. Kristallogr. 220, 558-562 (2005).
|
|
Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
of this part are not in the list of authors of the first or third paper.
|
|
The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
the licence allows the authors to put it on the Web).
|
|
|
|
|
|
And optionally :
|
|
|
|
[5] First-principles computation of material properties : the ABINIT software project.
|
|
X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
Comment : the original paper describing the ABINIT project.
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 509.4 wall= 514.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 523000.2 wall= 526989.5
|