mirror of https://github.com/abinit/abinit.git
1969 lines
144 KiB
Plaintext
1969 lines
144 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 -> PBE.abi
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- output file -> PBE.abo
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- root for input files -> PBEi
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- root for output files -> PBEo
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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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constraint_kind 1
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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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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
|
|
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
|
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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
|
|
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
|
|
ratsm 5.00000000E-02 Bohr
|
|
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 -244.89347270669 -2.449E+02 1.970E+01 1.898E+01
|
|
ETOT 2 -248.30658641747 -3.413E+00 2.459E-01 5.932E+02
|
|
ETOT 3 -248.25610553101 5.048E-02 1.082E-01 6.619E+02
|
|
ETOT 4 -248.26026401850 -4.158E-03 3.902E-02 6.687E+02
|
|
ETOT 5 -248.28431882247 -2.405E-02 1.476E-02 6.143E+02
|
|
ETOT 6 -248.28271409389 1.605E-03 9.537E-03 6.260E+02
|
|
ETOT 7 -248.31293111603 -3.022E-02 8.200E-03 5.911E+02
|
|
ETOT 8 -248.58433063475 -2.714E-01 1.415E-02 3.300E+02
|
|
ETOT 9 -248.85090067903 -2.666E-01 4.111E-02 1.553E+02
|
|
ETOT 10 -248.86860555230 -1.770E-02 5.021E-02 1.721E+02
|
|
ETOT 11 -248.70272053725 1.659E-01 1.097E-02 4.484E+02
|
|
ETOT 12 -248.75411606025 -5.140E-02 2.128E-02 2.929E+02
|
|
ETOT 13 -248.86627023864 -1.122E-01 5.902E-03 1.420E+01
|
|
ETOT 14 -248.87027234091 -4.002E-03 1.008E-02 5.740E+00
|
|
ETOT 15 -248.87018815381 8.419E-05 1.439E-03 2.581E+00
|
|
ETOT 16 -248.87024314335 -5.499E-05 2.312E-03 3.440E+00
|
|
ETOT 17 -248.87052224084 -2.791E-04 1.294E-03 1.300E+00
|
|
ETOT 18 -248.87033634866 1.859E-04 1.815E-03 2.821E+00
|
|
ETOT 19 -248.87042821852 -9.187E-05 2.353E-03 1.329E+00
|
|
ETOT 20 -248.87033899893 8.922E-05 2.637E-03 2.819E+00
|
|
ETOT 21 -248.87047360634 -1.346E-04 1.154E-03 1.119E+00
|
|
ETOT 22 -248.87035122011 1.224E-04 2.689E-03 2.887E+00
|
|
ETOT 23 -248.87042774094 -7.652E-05 1.166E-03 1.031E+00
|
|
ETOT 24 -248.87035269136 7.505E-05 1.464E-03 3.047E+00
|
|
ETOT 25 -248.87045381296 -1.011E-04 1.103E-03 8.057E-01
|
|
ETOT 26 -248.87036188490 9.193E-05 1.160E-03 3.046E+00
|
|
ETOT 27 -248.87044969447 -8.781E-05 1.068E-03 8.075E-01
|
|
ETOT 28 -248.87036622048 8.347E-05 1.088E-03 2.994E+00
|
|
ETOT 29 -248.87044418906 -7.797E-05 8.890E-04 8.509E-01
|
|
ETOT 30 -248.87036768944 7.650E-05 8.143E-04 2.984E+00
|
|
ETOT 31 -248.87044530198 -7.761E-05 9.079E-04 9.056E-01
|
|
ETOT 32 -248.87037367929 7.162E-05 7.665E-04 2.860E+00
|
|
ETOT 33 -248.87044421675 -7.054E-05 8.812E-04 8.937E-01
|
|
ETOT 34 -248.87036036179 8.385E-05 1.144E-03 3.090E+00
|
|
ETOT 35 -248.87044690112 -8.654E-05 8.608E-04 8.321E-01
|
|
ETOT 36 -248.87036609763 8.080E-05 7.586E-04 3.008E+00
|
|
ETOT 37 -248.87044688001 -8.078E-05 8.705E-04 8.282E-01
|
|
ETOT 38 -248.87036476868 8.211E-05 7.815E-04 3.031E+00
|
|
ETOT 39 -248.87044790577 -8.314E-05 8.329E-04 8.270E-01
|
|
ETOT 40 -248.87036371888 8.419E-05 7.266E-04 3.048E+00
|
|
ETOT 41 -248.87044811425 -8.440E-05 8.979E-04 8.322E-01
|
|
ETOT 42 -248.87036471503 8.340E-05 7.529E-04 3.024E+00
|
|
ETOT 43 -248.87044835606 -8.364E-05 8.232E-04 8.383E-01
|
|
ETOT 44 -248.87036415533 8.420E-05 7.903E-04 3.033E+00
|
|
ETOT 45 -248.87044870376 -8.455E-05 9.661E-04 8.282E-01
|
|
ETOT 46 -248.87036352147 8.518E-05 8.098E-04 3.040E+00
|
|
ETOT 47 -248.87044881539 -8.529E-05 9.974E-04 8.230E-01
|
|
ETOT 48 -248.87036379906 8.502E-05 8.308E-04 3.038E+00
|
|
ETOT 49 -248.87044869266 -8.489E-05 1.013E-03 8.283E-01
|
|
ETOT 50 -248.87036379331 8.490E-05 8.668E-04 3.033E+00
|
|
ETOT 51 -248.87044933088 -8.554E-05 9.720E-04 8.352E-01
|
|
ETOT 52 -248.87036315638 8.617E-05 8.138E-04 3.044E+00
|
|
ETOT 53 -248.87044919491 -8.604E-05 9.109E-04 8.215E-01
|
|
ETOT 54 -248.87036261440 8.658E-05 7.433E-04 3.051E+00
|
|
ETOT 55 -248.87044943310 -8.682E-05 8.612E-04 8.224E-01
|
|
ETOT 56 -248.87036237259 8.706E-05 8.381E-04 3.053E+00
|
|
ETOT 57 -248.87044979437 -8.742E-05 9.996E-04 8.235E-01
|
|
ETOT 58 -248.87036171838 8.808E-05 8.769E-04 3.066E+00
|
|
ETOT 59 -248.87044913343 -8.742E-05 8.425E-04 8.172E-01
|
|
ETOT 60 -248.87036211229 8.702E-05 7.520E-04 3.061E+00
|
|
ETOT 61 -248.87044935169 -8.724E-05 8.407E-04 8.161E-01
|
|
ETOT 62 -248.87036137028 8.798E-05 7.136E-04 3.075E+00
|
|
ETOT 63 -248.87044930922 -8.794E-05 7.778E-04 8.121E-01
|
|
ETOT 64 -248.87036178021 8.753E-05 7.352E-04 3.064E+00
|
|
ETOT 65 -248.87044937242 -8.759E-05 8.340E-04 8.201E-01
|
|
ETOT 66 -248.87036179466 8.758E-05 6.958E-04 3.060E+00
|
|
ETOT 67 -248.87044920377 -8.741E-05 6.988E-04 8.149E-01
|
|
ETOT 68 -248.87036151515 8.769E-05 7.054E-04 3.067E+00
|
|
ETOT 69 -248.87044936181 -8.785E-05 7.949E-04 8.129E-01
|
|
ETOT 70 -248.87036127652 8.809E-05 7.343E-04 3.072E+00
|
|
ETOT 71 -248.87044917432 -8.790E-05 7.294E-04 8.123E-01
|
|
ETOT 72 -248.87036109538 8.808E-05 6.963E-04 3.075E+00
|
|
ETOT 73 -248.87044934179 -8.825E-05 6.896E-04 8.114E-01
|
|
ETOT 74 -248.87036104676 8.830E-05 6.816E-04 3.075E+00
|
|
ETOT 75 -248.87044932987 -8.828E-05 7.052E-04 8.117E-01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.85036402E-04 sigma(3 2)= -6.12028106E-08
|
|
sigma(2 2)= -6.84858554E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.84860816E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 75 was not enough SCF cycles to converge;
|
|
potential residual= 8.117E-01 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: -8.828E-05, res2: 8.117E-01, residm: 7.052E-04, diffor: null, }
|
|
etotal : -2.48870449E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.00918417E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.85036402E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -6.84858554E-04, -6.12028106E-08, ]
|
|
- [ 0.00000000E+00, -6.12028106E-08, -6.84860816E-04, ]
|
|
pressure_GPa: 2.0151E+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
|
|
- [ -4.24264244E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 4.24264244E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
force_length_stats: {min: 4.24264244E-06, max: 4.24264244E-06, mean: 4.24264244E-06, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge
|
|
1 2.01261 14.157427 -0.000000 -0.155459 2.040873 1.842573
|
|
2 2.01261 14.156364 -0.000000 -0.190978 2.041147 1.843636
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) -0.000000 -0.346437 4.082020
|
|
Total magnetization (exact) -0.000000 -0.361850 4.043758
|
|
|
|
Gradient with respect to target (=torque) (scalar + magnetic field):
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Radius Torque T(x) T(y) T(z)
|
|
1 2.01261 0.000000 -0.000000 0.000071 -0.003114
|
|
2 2.01261 0.000000 -0.000000 -0.000135 -0.003015
|
|
---------------------------------------------------------------------
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.567409130558072
|
|
Compensation charge over fft grid = 19.567485993983453
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-2.07837 0.23638 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.23638 0.06920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.57336 -0.00000 0.00000 0.06418 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -1.57336 0.00000 0.00000 0.06418 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.57336 0.00000 0.00000 0.06418 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06418 0.00000 0.00000 0.01845 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06418 0.00000 -0.00000 0.01845 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.06418 0.00000 0.00000 0.01845 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.07201 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.07201 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.07757 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07201 ...
|
|
... 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:
|
|
-2.02760 0.22424 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.22424 0.06987 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.50842 0.00000 0.00000 0.05628 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.50842 0.00000 0.00000 0.05628 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.50842 0.00000 0.00000 0.05628 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.02639 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02639 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02013 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02639 ...
|
|
... 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:
|
|
-0.00182 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00042 -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 -0.00232 0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00232 0.00000 -0.00000 0.00027 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00232 0.00000 0.00000 0.00027 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00027 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00027 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00027 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 -0.00172 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00172 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00193 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00172 ...
|
|
... 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:
|
|
0.00182 -0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00042 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 0.00232 -0.00000 0.00000 -0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00232 0.00000 0.00000 -0.00027 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00232 0.00000 0.00000 -0.00027 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00027 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00027 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00027 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 0.00172 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00172 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00193 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00172 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
-2.07845 0.23640 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.23640 0.06920 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.57347 -0.00000 0.00000 0.06420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -1.57347 0.00000 0.00000 0.06420 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.57347 0.00000 0.00000 0.06420 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06420 0.00000 0.00000 0.01845 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.06420 0.00000 -0.00000 0.01845 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.06420 0.00000 0.00000 0.01845 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07209 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07209 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.07764 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.07209 ...
|
|
... 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:
|
|
-2.02760 0.22423 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.22423 0.06987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.50841 0.00000 0.00000 0.05628 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.50841 0.00000 0.00000 0.05628 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.50841 0.00000 0.00000 0.05628 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.05628 0.00000 0.00000 0.01898 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.02638 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.02638 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.02013 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02638 ...
|
|
... 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:
|
|
-0.00240 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00055 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00307 0.00000 0.00000 0.00036 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00307 0.00000 -0.00000 0.00036 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00000 0.00036 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00036 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00036 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00036 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 -0.00226 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00226 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00256 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00226 ...
|
|
... 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:
|
|
0.00240 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00055 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00307 -0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00307 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00307 0.00000 0.00000 -0.00036 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00036 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00036 0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00036 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 0.00226 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00226 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00256 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00226 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
1.99711 -0.03557 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.03557 1.52644 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99502 0.00000 0.00000 -0.07365 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99502 0.00000 0.00000 -0.07365 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 1.99502 0.00000 0.00000 -0.07365 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07365 0.00000 0.00000 2.18961 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07365 0.00000 -0.00001 2.18963 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.07365 0.00000 0.00000 2.18968 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.41417 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.41417 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.27921 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.41417 ...
|
|
... 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 -0.00000 0.00000 0.00000 0.00007 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 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 0.00012 0.00000 ...
|
|
0.00001 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00020 0.00010 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00035 0.00000 0.00000 0.00080 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00080 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00012 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 0.00000 0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
0.00000 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00013 -0.00051 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00007 0.00000 0.00000 0.00091 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00007 0.00000 0.00001 0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 0.00091 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00091 0.00001 0.00000 -0.00017 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00001 0.00091 0.00000 0.00001 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 0.00091 0.00000 0.00000 -0.00017 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.02568 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02568 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04777 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02568 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
-0.00081 -0.00718 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00718 -0.00453 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00165 0.00000 0.00000 -0.02520 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00165 0.00000 0.00002 -0.02521 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00166 0.00000 0.00000 -0.02523 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02520 0.00002 0.00000 -0.16887 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00002 -0.02521 0.00000 0.00003 -0.16891 0.00000 0.00000 0.00000 0.00000 -0.00001 ...
|
|
-0.00000 -0.00002 0.00000 0.00000 -0.02523 0.00000 0.00000 -0.16890 0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.32984 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32986 0.00001 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.64005 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.32985 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
1.99712 -0.03552 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.03552 1.52633 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99499 0.00000 0.00000 -0.07382 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99499 0.00000 0.00000 -0.07382 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 1.99499 0.00000 0.00000 -0.07381 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07382 0.00000 0.00000 2.18961 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07382 0.00000 -0.00001 2.18964 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.07381 0.00000 0.00000 2.18957 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.41379 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 1.41379 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 1.27901 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.41379 ...
|
|
... 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 -0.00000 0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00049 0.00042 0.00000 ...
|
|
-0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00244 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00049 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00009 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00049 0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00042 -0.00244 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00049 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (y)
|
|
0.00001 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00022 -0.00281 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00009 0.00000 0.00000 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00128 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 0.00127 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00128 0.00000 0.00000 -0.00306 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 0.00128 0.00000 0.00001 -0.00310 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00127 0.00000 0.00000 -0.00309 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.03284 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.03284 0.00000 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05663 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03284 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (z)
|
|
-0.00081 -0.00719 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00719 -0.00522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00167 0.00000 0.00000 -0.02545 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 -0.02547 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00167 0.00000 0.00000 -0.02543 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.02545 0.00000 0.00000 -0.17100 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.02547 0.00000 0.00002 -0.17105 0.00000 -0.00001 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.02543 0.00000 0.00000 -0.17100 0.00000 -0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.33018 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.33017 0.00000 0.00000 ...
|
|
-0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.63970 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.33016 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.435E-05; max= 70.515E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 2.2025E-05; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 -0.000008972116 0.000000000000 0.000000000000
|
|
2 -0.000053197948 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 -0.00000424264244 0.00000000000000 0.00000000000000
|
|
2 0.00000424264244 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4494908E-06 4.2426424E-06 5.964E-06 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00021816542785 0.00000000000000 0.00000000000000
|
|
2 0.00021816542785 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.2595787E-04 2.1816543E-04 3.067E-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) = 0.40092 Average Vxc (hartree)= -0.53484
|
|
Eigenvalues (hartree) for nkpt= 272 k points:
|
|
kpt# 1, nband= 50, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-2.84012 -2.83316 -2.75678 -2.74932 -1.59439 -1.59439 -1.59438 -1.58027
|
|
-1.58027 -1.58027 -1.51364 -1.51364 -1.51364 -1.49838 -1.49838 -1.49837
|
|
0.06609 0.07479 0.20406 0.20406 0.25985 0.25985 0.30900 0.30900
|
|
0.30900 0.36299 0.36299 0.37047 0.37047 0.37047 0.40962 0.40962
|
|
0.40962 0.44749 0.44749 0.48084 0.48084 0.48084 0.77957 0.77957
|
|
0.77958 0.79034 0.79034 0.79034 1.00173 1.00173 1.04019 1.04019
|
|
1.22727 1.25941
|
|
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 : 1.74853612236241E+01
|
|
hartree : 4.43551362689630E+01
|
|
xc : -2.37127091370963E+01
|
|
Ewald energy : -1.78747628403158E+02
|
|
psp_core : 1.36395497847206E+01
|
|
local_psp : -1.29721475510287E+02
|
|
spherical_terms : 7.83137730949959E+00
|
|
internal : -2.48870404948847E+02
|
|
'-kT*entropy' : -4.43810227045737E-05
|
|
total_energy : -2.48870449329870E+02
|
|
total_energy_eV : -6.77210932812576E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.48560364375831E+01
|
|
Ewald energy : -1.78747628403158E+02
|
|
psp_core : 1.36395497847206E+01
|
|
xc_dc : -3.71049760925877E+01
|
|
spherical_terms : -2.17903852217249E+01
|
|
internal : -2.48859492855446E+02
|
|
'-kT*entropy' : -4.43810227045737E-05
|
|
total_energy_dc : -2.48859537236469E+02
|
|
total_energy_dc_eV : -6.77181239496351E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.85036402E-04 sigma(3 2)= -6.12028106E-08
|
|
sigma(2 2)= -6.84858554E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.84860816E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.0151E+01 GPa]
|
|
- sigma(1 1)= -2.01544634E+01 sigma(3 2)= -1.80064855E-03
|
|
- sigma(2 2)= -2.01492309E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.01492975E+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
|
|
constraint_kind 1
|
|
ecut 2.50000000E+01 Hartree
|
|
etotal -2.4887044933E+02
|
|
fcart -4.2426424439E-06 0.0000000000E+00 0.0000000000E+00
|
|
4.2426424439E-06 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
grspin -4.4496666688E-17 7.0607033809E-05 -3.1142128420E-03
|
|
-4.4107329444E-17 -1.3469397278E-04 -3.0150635025E-03
|
|
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
|
|
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
|
|
0.999751 0.999750 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
|
|
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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
|
|
0.999751 0.999751 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 0.054726 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 0.313943 0.299203 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 0.054726 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 0.834140 0.833884 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
|
|
ratsm 5.00000000E-02 Bohr
|
|
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 -6.8503640180E-04 -6.8485855383E-04 -6.8486081595E-04
|
|
-6.1202810640E-08 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= 184.6 wall= 185.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 0 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5916.6 wall= 5920.2
|