mirror of https://github.com/abinit/abinit.git
1957 lines
143 KiB
Plaintext
1957 lines
143 KiB
Plaintext
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.Version 9.6.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_intel19.1 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Thu 28 Oct 2021.
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- ( at 12h36 )
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- input file -> pot.abi
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- output file -> pot.abo
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- root for input files -> poti
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- root for output files -> poto
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Magnetic group, Shubnikov type III
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Fedorov space group P2 (# 3); Bravais mP (primitive monocl.)
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Magnetic point group 2' (# 2)
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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 = 7 lmnmax = 18
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 2 n1xccc = 1 ntypat = 1
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occopt = 7 xclevel = 2
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- mband = 50 mffmem = 1 mkmem = 9
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mpw = 876 nfft = 13824 nkpt = 272
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 49.532 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 181.789 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 1
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-
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-outvars: echo values of preprocessed input variables --------
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acell 9.6163509817E-01 9.6163509817E-01 9.6163509817E-01 Bohr
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amu 5.58470000E+01
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autoparal 1
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chkprim 0
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ecut 2.50000000E+01 Hartree
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- fftalg 512
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iscf 7
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istwfk 1 0 0 0 1 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 1 0 0 0 1 0 0 0
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0 0 0 0 0 0 0 0 0 0
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outvar_i_n : Printing only first 50 k-points.
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ixc 11
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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1.25000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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-3.75000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 1.25000000E-01 0.00000000E+00
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1.25000000E-01 1.25000000E-01 0.00000000E+00
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2.50000000E-01 1.25000000E-01 0.00000000E+00
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3.75000000E-01 1.25000000E-01 0.00000000E+00
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5.00000000E-01 1.25000000E-01 0.00000000E+00
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-3.75000000E-01 1.25000000E-01 0.00000000E+00
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-2.50000000E-01 1.25000000E-01 0.00000000E+00
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-1.25000000E-01 1.25000000E-01 0.00000000E+00
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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1.25000000E-01 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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3.75000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-3.75000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 3.75000000E-01 0.00000000E+00
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1.25000000E-01 3.75000000E-01 0.00000000E+00
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2.50000000E-01 3.75000000E-01 0.00000000E+00
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3.75000000E-01 3.75000000E-01 0.00000000E+00
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5.00000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 3.75000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-1.25000000E-01 3.75000000E-01 0.00000000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00
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1.25000000E-01 5.00000000E-01 0.00000000E+00
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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3.75000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 0.00000000E+00
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 1.25000000E-01
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1.25000000E-01 0.00000000E+00 1.25000000E-01
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2.50000000E-01 0.00000000E+00 1.25000000E-01
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3.75000000E-01 0.00000000E+00 1.25000000E-01
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5.00000000E-01 0.00000000E+00 1.25000000E-01
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-3.75000000E-01 0.00000000E+00 1.25000000E-01
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-2.50000000E-01 0.00000000E+00 1.25000000E-01
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-1.25000000E-01 0.00000000E+00 1.25000000E-01
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0.00000000E+00 1.25000000E-01 1.25000000E-01
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1.25000000E-01 1.25000000E-01 1.25000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt 4
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kptrlatt 8 0 0 0 8 0 0 0 8
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kptrlen 4.16964979E+01
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magcon_lambda 1.5000000000E-02
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magconon 2
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P mkmem 9
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natom 2
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nband 50
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ngfft 24 24 24
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ngfftdg 24 24 24
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nkpt 272
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- np_spkpt 16
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- npspinor 2
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nspden 4
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nspinor 2
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nstep 75
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nsym 2
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000
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|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
pawecutdg 2.50000000E+01 Hartree
|
|
prtebands 0
|
|
prteig 0
|
|
prtwf 0
|
|
ptgroupma 2
|
|
rprim 5.4200000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.4200000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.4200000000E+00
|
|
spgroup 3
|
|
spinat 0.0000000000E+00 3.5635370000E-02 2.0415490100E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0418600000E+00
|
|
symafm 1 -1
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
tolvrs 1.00000000E-09
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
|
|
0.00195 0.00195 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00195 0.00195 0.00195 0.00195
|
|
0.00195 0.00195 0.00195 0.00195 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3790522715E+00 1.3790522715E+00 1.3790522715E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6060311160E+00 2.6060311160E+00 2.6060311160E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 32, omp_nthreads: 1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 272, mband: 50, nsppol: 1, nspinor: 2, nspden: 4, mpw: 876, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: 25.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.2120622 0.0000000 0.0000000 G(1)= 0.1918626 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.2120622 0.0000000 G(2)= 0.0000000 0.1918626 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.2120622 G(3)= 0.0000000 0.0000000 0.1918626
|
|
Unit cell volume ucvol= 1.4158876E+02 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= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.04582
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.04582
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/bs544/.abinit/pseudos/26fe.pbe.paw
|
|
- pspatm: opening atomic psp file /home/bs544/.abinit/pseudos/26fe.pbe.paw
|
|
- Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
|
|
- 26.00000 16.00000 20090112 znucl, zion, pspdat
|
|
7 11 2 0 1061 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= 2.01261267
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1061 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1121 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1249 , AA= 0.31899E-03 BB= 0.82938E-02
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
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 1
|
|
Radial grid used for Vloc is grid 3
|
|
Radial grid used for pseudo valence density is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.93120694E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 845.533 845.512
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 75, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -244.94647483606 -2.449E+02 1.834E+01 1.844E+01
|
|
ETOT 2 -248.32559821161 -3.379E+00 2.205E-01 5.782E+02
|
|
ETOT 3 -248.26942246530 5.618E-02 6.704E-02 6.552E+02
|
|
ETOT 4 -248.27233114214 -2.909E-03 3.226E-02 6.714E+02
|
|
ETOT 5 -248.29004407481 -1.771E-02 1.598E-02 6.153E+02
|
|
ETOT 6 -248.29191430866 -1.870E-03 7.369E-03 6.027E+02
|
|
ETOT 7 -248.30122761838 -9.313E-03 9.838E-03 5.861E+02
|
|
ETOT 8 -248.31384743463 -1.262E-02 6.981E-03 5.781E+02
|
|
ETOT 9 -248.49952117578 -1.857E-01 6.646E-03 4.559E+02
|
|
ETOT 10 -248.83661396549 -3.371E-01 7.298E-02 9.613E+02
|
|
ETOT 11 -248.56684291100 2.698E-01 7.778E-02 5.114E+02
|
|
ETOT 12 -248.85231154147 -2.855E-01 4.828E-02 6.925E+01
|
|
ETOT 13 -248.86948225171 -1.717E-02 1.608E-02 4.084E+01
|
|
ETOT 14 -248.86841623968 1.066E-03 4.840E-03 1.848E+01
|
|
ETOT 15 -248.86980811302 -1.392E-03 3.525E-03 1.151E+01
|
|
ETOT 16 -248.87027104668 -4.629E-04 5.979E-03 2.011E+00
|
|
ETOT 17 -248.87035062297 -7.958E-05 3.682E-03 4.625E+00
|
|
ETOT 18 -248.86969002553 6.606E-04 3.934E-03 3.172E+00
|
|
ETOT 19 -248.87026968211 -5.797E-04 3.829E-03 4.054E+00
|
|
ETOT 20 -248.87038332775 -1.136E-04 3.239E-03 1.332E+00
|
|
ETOT 21 -248.87032497924 5.835E-05 3.957E-03 3.792E+00
|
|
ETOT 22 -248.87038501993 -6.004E-05 3.089E-03 1.180E+00
|
|
ETOT 23 -248.87031089751 7.412E-05 3.311E-03 3.966E+00
|
|
ETOT 24 -248.87037343422 -6.254E-05 3.867E-03 1.083E+00
|
|
ETOT 25 -248.87030672384 6.671E-05 3.464E-03 3.890E+00
|
|
ETOT 26 -248.87038683923 -8.012E-05 3.621E-03 1.111E+00
|
|
ETOT 27 -248.87030792558 7.891E-05 2.863E-03 3.815E+00
|
|
ETOT 28 -248.87038752272 -7.960E-05 3.143E-03 1.127E+00
|
|
ETOT 29 -248.87030864158 7.888E-05 2.891E-03 3.743E+00
|
|
ETOT 30 -248.87038732708 -7.869E-05 2.982E-03 1.145E+00
|
|
ETOT 31 -248.87030899094 7.834E-05 3.232E-03 3.728E+00
|
|
ETOT 32 -248.87038759139 -7.860E-05 3.116E-03 1.146E+00
|
|
ETOT 33 -248.87030904513 7.855E-05 2.949E-03 3.726E+00
|
|
ETOT 34 -248.87038813501 -7.909E-05 3.048E-03 1.146E+00
|
|
ETOT 35 -248.87030895662 7.918E-05 2.932E-03 3.724E+00
|
|
ETOT 36 -248.87038836444 -7.941E-05 3.501E-03 1.145E+00
|
|
ETOT 37 -248.87030899048 7.937E-05 2.795E-03 3.726E+00
|
|
ETOT 38 -248.87038892246 -7.993E-05 3.233E-03 1.137E+00
|
|
ETOT 39 -248.87030835027 8.057E-05 2.885E-03 3.741E+00
|
|
ETOT 40 -248.87038935643 -8.101E-05 2.918E-03 1.150E+00
|
|
ETOT 41 -248.87030939943 7.996E-05 3.034E-03 3.710E+00
|
|
ETOT 42 -248.87038937054 -7.997E-05 2.934E-03 1.156E+00
|
|
ETOT 43 -248.87030875331 8.062E-05 2.978E-03 3.738E+00
|
|
ETOT 44 -248.87038994439 -8.119E-05 2.741E-03 1.152E+00
|
|
ETOT 45 -248.87030930515 8.064E-05 3.105E-03 3.722E+00
|
|
ETOT 46 -248.87039027898 -8.097E-05 2.912E-03 1.150E+00
|
|
ETOT 47 -248.87030929993 8.098E-05 3.177E-03 3.696E+00
|
|
ETOT 48 -248.87038988791 -8.059E-05 3.050E-03 1.174E+00
|
|
ETOT 49 -248.87031140883 7.848E-05 3.394E-03 3.585E+00
|
|
ETOT 50 -248.87038791607 -7.651E-05 2.808E-03 1.183E+00
|
|
ETOT 51 -248.87030988735 7.803E-05 3.321E-03 3.659E+00
|
|
ETOT 52 -248.87038922664 -7.934E-05 2.873E-03 1.197E+00
|
|
ETOT 53 -248.87031100744 7.822E-05 3.178E-03 3.626E+00
|
|
ETOT 54 -248.87038922437 -7.822E-05 2.926E-03 1.198E+00
|
|
ETOT 55 -248.87031081997 7.840E-05 3.201E-03 3.630E+00
|
|
ETOT 56 -248.87038947907 -7.866E-05 2.903E-03 1.201E+00
|
|
ETOT 57 -248.87031093820 7.854E-05 3.170E-03 3.627E+00
|
|
ETOT 58 -248.87038967464 -7.874E-05 2.856E-03 1.199E+00
|
|
ETOT 59 -248.87031072824 7.895E-05 2.935E-03 3.631E+00
|
|
ETOT 60 -248.87038991624 -7.919E-05 2.545E-03 1.197E+00
|
|
ETOT 61 -248.87031069094 7.923E-05 2.490E-03 3.629E+00
|
|
ETOT 62 -248.87038996642 -7.928E-05 2.653E-03 1.203E+00
|
|
ETOT 63 -248.87031089697 7.907E-05 2.413E-03 3.619E+00
|
|
ETOT 64 -248.87038996501 -7.907E-05 2.625E-03 1.205E+00
|
|
ETOT 65 -248.87031082454 7.914E-05 2.438E-03 3.625E+00
|
|
ETOT 66 -248.87039027691 -7.945E-05 2.552E-03 1.198E+00
|
|
ETOT 67 -248.87031091275 7.936E-05 2.362E-03 3.597E+00
|
|
ETOT 68 -248.87038966621 -7.875E-05 2.657E-03 1.212E+00
|
|
ETOT 69 -248.87031113468 7.853E-05 2.437E-03 3.591E+00
|
|
ETOT 70 -248.87038975717 -7.862E-05 2.479E-03 1.214E+00
|
|
ETOT 71 -248.87031048206 7.928E-05 2.584E-03 3.621E+00
|
|
ETOT 72 -248.87039046887 -7.999E-05 2.671E-03 1.206E+00
|
|
ETOT 73 -248.87031047854 7.999E-05 2.417E-03 3.632E+00
|
|
ETOT 74 -248.87039064747 -8.017E-05 2.360E-03 1.197E+00
|
|
ETOT 75 -248.87031068453 7.996E-05 2.255E-03 3.610E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -7.26230874E-04 sigma(3 2)= -2.83211990E-07
|
|
sigma(2 2)= -7.26533984E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.26398165E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 75 was not enough SCF cycles to converge;
|
|
potential residual= 3.610E+00 exceeds tolvrs= 1.000E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.2120622, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.2120622, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.2120622, ]
|
|
lattice_lengths: [ 5.21206, 5.21206, 5.21206, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.4158876E+02
|
|
convergence: {deltae: 7.996E-05, res2: 3.610E+00, residm: 2.255E-03, diffor: null, }
|
|
etotal : -2.48870311E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.99250789E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -7.26230874E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -7.26533984E-04, -2.83211990E-07, ]
|
|
- [ 0.00000000E+00, -2.83211990E-07, -7.26398165E-04, ]
|
|
pressure_GPa: 2.1371E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.61376963E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 8.61376963E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
force_length_stats: {min: 8.61376963E-06, max: 8.61376963E-06, mean: 8.61376963E-06, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.01261 14.202729 0.000000 -0.164403 2.078183
|
|
2 2.01261 14.200226 0.000000 -0.194348 2.078594
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 -0.358751 4.156778
|
|
Total magnetization (exact) -0.000000 -0.393322 4.102632
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.568740593118719
|
|
Compensation charge over fft grid = 19.568817455523877
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-2.07972 0.23669 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.23669 0.06919 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.57514 0.00000 0.00000 0.06439 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.57514 0.00000 -0.00000 0.06439 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -1.57514 0.00000 0.00000 0.06439 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06439 -0.00000 0.00000 0.01844 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.06439 0.00000 0.00000 0.01844 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.06439 0.00000 0.00000 0.01844 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.07346 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.07346 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.07885 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07346 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-2.02556 0.22378 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.22378 0.06991 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.50587 0.00000 0.00000 0.05599 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.50587 0.00000 -0.00000 0.05599 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -1.50587 0.00000 0.00000 0.05599 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05599 -0.00000 0.00000 0.01900 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.05599 0.00000 0.00000 0.01900 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.05599 0.00000 0.00000 0.01900 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.02435 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02435 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01829 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.02435 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00190 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00039 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00240 0.00000 0.00000 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00240 0.00000 -0.00000 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00240 0.00000 0.00000 0.00026 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00026 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00026 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00199 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00169 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00199 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00190 -0.00039 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00039 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00240 -0.00000 0.00000 -0.00026 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00240 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00240 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00026 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00199 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00199 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00169 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00199 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
-2.07965 0.23669 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.23669 0.06919 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.57508 -0.00000 0.00000 0.06438 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -1.57508 0.00000 0.00000 0.06438 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.57508 0.00000 0.00000 0.06438 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06438 0.00000 0.00000 0.01844 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06438 0.00000 -0.00000 0.01844 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.06438 0.00000 0.00000 0.01844 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07342 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07342 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.07881 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07342 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-2.02548 0.22376 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.22376 0.06991 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.50579 0.00000 0.00000 0.05597 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.50579 0.00000 -0.00000 0.05597 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.50579 0.00000 0.00000 0.05597 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05597 -0.00000 0.00000 0.01900 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.05597 0.00000 -0.00000 0.01900 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.05597 0.00000 0.00000 0.01900 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.02430 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.02430 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.01823 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02430 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-dwn
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00238 0.00050 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00050 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00303 -0.00000 0.00000 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00303 0.00000 0.00000 0.00033 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00303 0.00000 0.00000 0.00033 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00033 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00033 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00245 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00245 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00222 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00245 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00238 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00050 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00303 0.00000 0.00000 -0.00033 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00303 0.00000 -0.00000 -0.00033 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00303 0.00000 0.00000 -0.00033 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00033 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00033 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00245 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00245 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00222 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00245 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
1.99714 -0.03531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.03531 1.52656 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99504 -0.00000 0.00000 -0.07324 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 1.99505 0.00000 -0.00001 -0.07323 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99504 0.00000 0.00000 -0.07325 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07324 -0.00001 0.00000 2.19127 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.07323 0.00000 0.00001 2.19131 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07325 0.00000 0.00000 2.19141 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 1.41400 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 1.41399 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.27897 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.41400 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (x)
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00179 0.00051 0.00000 ...
|
|
0.00001 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00054 -0.00144 0.00000 ...
|
|
0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00062 0.00000 0.00000 0.00182 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00062 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00179 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00051 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00182 0.00000 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
0.00001 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00014 -0.00522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 0.00004 0.00000 ...
|
|
0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00123 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00125 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00125 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00123 0.00001 0.00000 -0.02570 -0.00001 0.00000 0.00009 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00001 -0.00125 0.00000 -0.00001 -0.02569 0.00000 -0.00000 0.00000 0.00000 0.00005 ...
|
|
0.00000 0.00008 0.00000 0.00000 -0.00125 0.00000 0.00000 -0.02601 0.00000 -0.00000 -0.00002 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00009 -0.00000 0.00000 -0.03010 0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.03008 0.00000 0.00000 ...
|
|
0.00000 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.04579 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.03009 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
-0.00081 -0.00714 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00714 -0.00597 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00170 0.00000 0.00000 -0.02600 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00170 0.00000 0.00000 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 -0.00170 0.00000 0.00000 -0.02601 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02600 0.00000 0.00000 -0.17906 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 -0.02599 0.00000 -0.00001 -0.17906 0.00000 0.00001 0.00000 0.00000 -0.00003 ...
|
|
-0.00000 -0.00003 0.00000 0.00000 -0.02601 0.00000 0.00000 -0.17910 0.00000 0.00002 0.00002 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.34097 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.34099 0.00000 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.64253 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.34099 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
1.99710 -0.03545 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.03545 1.52672 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99500 0.00000 0.00000 -0.07371 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99500 0.00000 0.00000 -0.07372 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 1.99500 0.00000 0.00000 -0.07371 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07371 0.00000 0.00000 2.19161 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07372 0.00000 0.00000 2.19160 0.00000 -0.00001 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.07371 0.00000 0.00000 2.19148 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 1.41318 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 1.41318 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.27849 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.41318 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (x)
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00005 -0.00015 0.00000 0.00003 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 ...
|
|
-0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00149 0.00076 0.00000 ...
|
|
0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00064 -0.00354 0.00000 ...
|
|
0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00050 0.00000 0.00000 0.00154 ...
|
|
0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00149 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00076 -0.00354 0.00000 -0.00001 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00154 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (y)
|
|
0.00001 -0.00011 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00011 -0.00727 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00005 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00006 -0.00000 0.00000 -0.00093 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00006 0.00000 -0.00001 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00094 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00093 -0.00001 0.00000 -0.02808 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00093 0.00000 0.00004 -0.02797 0.00000 0.00000 0.00000 0.00000 -0.00006 ...
|
|
-0.00000 -0.00007 0.00000 0.00000 -0.00094 0.00000 0.00000 -0.02794 0.00000 0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.03622 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.03625 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.05304 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.03622 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (z)
|
|
-0.00082 -0.00727 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00727 -0.00650 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00175 0.00000 0.00000 -0.02640 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00175 0.00000 0.00001 -0.02639 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00175 0.00000 0.00000 -0.02637 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02640 0.00001 0.00000 -0.17989 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00001 -0.02639 0.00000 -0.00000 -0.17991 0.00000 -0.00001 0.00000 0.00000 -0.00001 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 -0.02637 0.00000 0.00000 -0.17992 0.00000 -0.00001 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.34110 0.00000 0.00000 0.00001 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.34110 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.64238 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.34109 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.093E-04; max= 22.547E-04
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 2.8673E-05; max dE/dt= 6.6128E-05; dE/dt below (all hartree)
|
|
1 0.000066128285 0.000000000000 0.000000000000
|
|
2 -0.000023662722 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.37905227148510 1.37905227148510 1.37905227148510
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000861376963 0.00000000000000 0.00000000000000
|
|
2 0.00000861376963 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.9731622E-06 8.6137696E-06 -4.074E-06 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00044293780603 0.00000000000000 0.00000000000000
|
|
2 0.00044293780603 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.5573026E-04 4.4293781E-04 -2.095E-04 0.000E+00 0.000E+00 e/A
|
|
length scales= 0.961635098170 0.961635098170 0.961635098170 bohr
|
|
= 0.508875376932 0.508875376932 0.508875376932 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.39925 Average Vxc (hartree)= -0.53483
|
|
Eigenvalues (hartree) for nkpt= 272 k points:
|
|
kpt# 1, nband= 50, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.84237 -2.83542 -2.75349 -2.74602 -1.59664 -1.59664 -1.59664 -1.58254
|
|
-1.58254 -1.58254 -1.51041 -1.51041 -1.51041 -1.49512 -1.49512 -1.49512
|
|
0.06389 0.07703 0.20240 0.20240 0.26185 0.26185 0.30669 0.30669
|
|
0.30669 0.36101 0.36101 0.37350 0.37350 0.37350 0.40724 0.40724
|
|
0.40724 0.45024 0.45024 0.48412 0.48412 0.48412 0.77732 0.77733
|
|
0.77733 0.79268 0.79268 0.79269 1.00067 1.00067 1.04186 1.04187
|
|
1.22553 1.26127
|
|
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 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.74831077013576E+01
|
|
hartree : 4.43584776121474E+01
|
|
xc : -2.37161091798400E+01
|
|
Ewald energy : -1.78747628403158E+02
|
|
psp_core : 1.36395497847206E+01
|
|
local_psp : -1.29726721520198E+02
|
|
spherical_terms : 7.83903656892535E+00
|
|
internal : -2.48870287436045E+02
|
|
'-kT*entropy' : -2.32484896809264E-05
|
|
total_energy : -2.48870310684535E+02
|
|
total_energy_eV : -6.77210555539434E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.48546589767663E+01
|
|
Ewald energy : -1.78747628403158E+02
|
|
psp_core : 1.36395497847206E+01
|
|
xc_dc : -3.71069478321399E+01
|
|
spherical_terms : -2.17953505099407E+01
|
|
internal : -2.48865035937285E+02
|
|
'-kT*entropy' : -2.32484896809264E-05
|
|
total_energy_dc : -2.48865059185774E+02
|
|
total_energy_dc_eV : -6.77196265484572E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -7.26230874E-04 sigma(3 2)= -2.83211990E-07
|
|
sigma(2 2)= -7.26533984E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.26398165E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.1371E+01 GPa]
|
|
- sigma(1 1)= -2.13664464E+01 sigma(3 2)= -8.33238301E-03
|
|
- sigma(2 2)= -2.13753642E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.13713682E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.6163509817E-01 9.6163509817E-01 9.6163509817E-01 Bohr
|
|
amu 5.58470000E+01
|
|
autoparal 1
|
|
chkprim 0
|
|
ecut 2.50000000E+01 Hartree
|
|
etotal -2.4887031068E+02
|
|
fcart -8.6137696260E-06 0.0000000000E+00 0.0000000000E+00
|
|
8.6137696260E-06 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
iscf 7
|
|
istwfk 1 0 0 0 1 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
0 0 1 0 0 0 1 0 0 0
|
|
0 0 0 0 0 0 0 0 0 0
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
ixc 11
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
-3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 1.25000000E-01 0.00000000E+00
|
|
1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
5.00000000E-01 1.25000000E-01 0.00000000E+00
|
|
-3.75000000E-01 1.25000000E-01 0.00000000E+00
|
|
-2.50000000E-01 1.25000000E-01 0.00000000E+00
|
|
-1.25000000E-01 1.25000000E-01 0.00000000E+00
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-3.75000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 3.75000000E-01 0.00000000E+00
|
|
1.25000000E-01 3.75000000E-01 0.00000000E+00
|
|
2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
5.00000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 3.75000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 3.75000000E-01 0.00000000E+00
|
|
0.00000000E+00 5.00000000E-01 0.00000000E+00
|
|
1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 1.25000000E-01
|
|
1.25000000E-01 0.00000000E+00 1.25000000E-01
|
|
2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
3.75000000E-01 0.00000000E+00 1.25000000E-01
|
|
5.00000000E-01 0.00000000E+00 1.25000000E-01
|
|
-3.75000000E-01 0.00000000E+00 1.25000000E-01
|
|
-2.50000000E-01 0.00000000E+00 1.25000000E-01
|
|
-1.25000000E-01 0.00000000E+00 1.25000000E-01
|
|
0.00000000E+00 1.25000000E-01 1.25000000E-01
|
|
1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt 4
|
|
kptrlatt 8 0 0 0 8 0 0 0 8
|
|
kptrlen 4.16964979E+01
|
|
magcon_lambda 1.5000000000E-02
|
|
magconon 2
|
|
P mkmem 9
|
|
natom 2
|
|
nband 50
|
|
ngfft 24 24 24
|
|
ngfftdg 24 24 24
|
|
nkpt 272
|
|
- np_spkpt 16
|
|
- npspinor 2
|
|
nspden 4
|
|
nspinor 2
|
|
nstep 75
|
|
nsym 2
|
|
ntypat 1
|
|
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
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999996 0.999996 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999996 0.999996 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.973481 0.973440 0.135160 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
prtocc : prtvol=0, do not print more k-points.
|
|
occopt 7
|
|
pawecutdg 2.50000000E+01 Hartree
|
|
prtebands 0
|
|
prteig 0
|
|
prtwf 0
|
|
ptgroupma 2
|
|
rprim 5.4200000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 5.4200000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 5.4200000000E+00
|
|
spgroup 3
|
|
spinat 0.0000000000E+00 3.5635370000E-02 2.0415490100E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0418600000E+00
|
|
strten -7.2623087442E-04 -7.2653398371E-04 -7.2639816456E-04
|
|
-2.8321198964E-07 0.0000000000E+00 0.0000000000E+00
|
|
symafm 1 -1
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
tolvrs 1.00000000E-09
|
|
tsmear 1.00000000E-03 Hartree
|
|
typat 1 1
|
|
useylm 1
|
|
wtk 0.00195 0.00195 0.00195 0.00195 0.00195 0.00195
|
|
0.00195 0.00195 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391 0.00195 0.00195 0.00195 0.00195
|
|
0.00195 0.00195 0.00195 0.00195 0.00391 0.00391
|
|
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
|
|
0.00391 0.00391
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3790522715E+00 1.3790522715E+00 1.3790522715E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6060311160E+00 2.6060311160E+00 2.6060311160E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- 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
|
|
- 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/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 221.0 wall= 224.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7087.5 wall= 7173.3
|