mirror of https://github.com/abinit/abinit.git
1725 lines
138 KiB
Plaintext
1725 lines
138 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 6 Nov 2024.
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- ( at 12h45 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/TestBot_MPI4/paral_t28_MPI4/t28.abi
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- output file -> t28_MPI4.abo
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- root for input files -> t28_MPI4i
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- root for output files -> t28_MPI4o
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DATASET 1 : space group R3 2 (#155); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 6 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 32 mffmem = 1 mkmem = 2
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mpw = 136 nfft = 8000 nkpt = 2
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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= 27 nfftf = 19683
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================================================================================
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P This job should need less than 7.710 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.135 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 32 mffmem = 1 mkmem = 8
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mpw = 136 nfft = 8000 nkpt = 8
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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= 27 nfftf = 19683
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================================================================================
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P This job should need less than 17.166 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.533 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
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amu 2.08980370E+02
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densfor_pred 6
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ecut 5.00000000E+00 Hartree
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- fftalg 401
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ixc 7
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jdtset 1 2
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kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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kptopt 4
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.72466966E+01
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P mkmem1 2
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P mkmem2 8
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natom 2
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nband1 32
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nband2 32
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ndtset 2
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ngfft 20 20 20
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ngfftdg 27 27 27
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nkpt1 2
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nkpt2 8
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nblock_lobpcg 16
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- npband 2
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- npspinor 2
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nspden1 1
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nspden2 4
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nspinor 2
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nstep 20
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nsym1 6
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nsym2 1
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ntypat 1
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occ1 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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0.000000 0.000000
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occ2 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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0.000000 0.000000
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paral_kgb 1
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pawcpxocc 2
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pawecutdg 1.00000000E+01 Hartree
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pawspnorb 1
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prtden 0
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prteig 0
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prtwf 0
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rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
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-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
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-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup1 155
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spgroup2 1
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spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat2 0.0000000000E+00 0.0000000000E+00 1.2000000000E+00
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0.0000000000E+00 1.1000000000E+00 0.0000000000E+00
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symafm1 1 1 1 1 1 1
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symafm2 1
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symrel1 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
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symrel2 1 0 0 0 1 0 0 0 1
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tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000
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tolvrs 1.00000000E-07
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typat 1 1
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useylm 1
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wfoptalg 114
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wtk1 0.25000 0.75000
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wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
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0.12500 0.12500
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xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
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1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
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xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
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2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
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xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
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-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
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znucl 83.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 136, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
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R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
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R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
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Unit cell volume ucvol= 4.8283574E+02 bohr^3
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Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 6.113754 Hartrees makes boxcut=2
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/83bi.paw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/83bi.paw
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- Paw atomic data for element Bi - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
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- 83.00000 15.00000 20080829 znucl, zion, pspdat
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7 7 2 0 1509 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw4
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 2.60648143
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1509 , AA= 0.83004E-04 BB= 0.68893E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1504 , AA= 0.83004E-04 BB= 0.68893E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1583 , AA= 0.83004E-04 BB= 0.68893E-02
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1699 , AA= 0.83004E-04 BB= 0.68893E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Radial grid used for pseudo valence density is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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3.09393003E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 127.750 127.664
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
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tolerances: {tolvrs: 1.00E-07, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -144.20946163349 -1.442E+02 2.164E-03 3.685E-01
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ETOT 2 -144.19327532057 1.619E-02 1.596E-05 2.006E-02
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ETOT 3 -144.19304820325 2.271E-04 8.406E-07 3.514E-03
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ETOT 4 -144.19290086525 1.473E-04 8.795E-08 3.108E-04
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ETOT 5 -144.19288438245 1.648E-05 8.437E-09 2.934E-05
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ETOT 6 -144.19288668018 -2.298E-06 7.216E-10 5.241E-06
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ETOT 7 -144.19288654543 1.347E-07 9.455E-11 2.335E-07
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ETOT 8 -144.19288660160 -5.617E-08 4.370E-12 5.052E-09
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At SCF step 8 nres2 = 5.05E-09 < tolvrs= 1.00E-07 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 7.93243106E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 7.93243106E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 8.19697417E-03 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 4.9786925, 0.0000000, 7.4975077, ]
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- [ -2.4893462, 4.3116741, 7.4975077, ]
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- [ -2.4893462, -4.3116741, 7.4975077, ]
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lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
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lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
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lattice_volume: 4.8283574E+02
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convergence: {deltae: -5.617E-08, res2: 5.052E-09, residm: 4.370E-12, diffor: null, }
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etotal : -1.44192887E+02
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entropy : 0.00000000E+00
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fermie : 1.47201233E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 7.93243106E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 7.93243106E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 8.19697417E-03, ]
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pressure_GPa: -2.3597E+02
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xred :
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- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
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- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
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cartesian_forces: # hartree/bohr
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- [ 5.97486220E-20, -1.01857636E-19, -1.51380924E-03, ]
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- [ -5.97486220E-20, 1.01857636E-19, 1.51380924E-03, ]
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force_length_stats: {min: 1.51380924E-03, max: 1.51380924E-03, mean: 1.51380924E-03, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.60648 12.85859608
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2 2.60648 12.85859608
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = 12.994464562766538
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Compensation charge over fine fft grid = 12.994628831892427
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1 - Component up-up
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=== REAL PART:
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1.30049 -2.95355 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
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-2.95355 6.58868 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
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0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
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-0.00011 0.00030 0.00000 0.25847 0.00000 0.00000 -1.17818 0.00000 0.00000 0.00000 0.00014 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 0.00022 ...
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0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
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0.00078 -0.00130 0.00000 -1.17818 0.00000 0.00000 5.25748 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 -0.00000 0.00000 0.00000 -0.00047 ...
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0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 -0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
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0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
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0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
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... only 12 components have been written...
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=== IMAGINARY PART:
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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 -0.00000 -0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.30049 -2.95355 0.00000 -0.00011 0.00000 0.00000 0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
|
|
-2.95355 6.58868 0.00000 0.00030 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
|
|
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00008 0.00022 0.00000 0.00000 ...
|
|
-0.00011 0.00030 0.00000 0.25847 0.00000 0.00000 -1.17818 0.00000 0.00000 0.00000 0.00014 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 0.00022 ...
|
|
0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 0.00000 0.00000 -0.00017 -0.00047 0.00000 0.00000 ...
|
|
0.00078 -0.00130 0.00000 -1.17818 0.00000 0.00000 5.25748 0.00000 0.00000 0.00000 -0.00030 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 -0.00000 0.00000 0.00000 -0.00047 ...
|
|
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 0.00000 -0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
|
|
0.00007 -0.00009 0.00000 0.00014 0.00000 0.00000 -0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79978 ...
|
|
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
1.30049 -2.95355 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
|
|
-2.95355 6.58868 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
|
|
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
|
|
0.00011 -0.00030 0.00000 0.25847 0.00000 0.00000 -1.17818 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 -0.00022 ...
|
|
0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
|
|
-0.00078 0.00130 0.00000 -1.17818 0.00000 0.00000 5.25748 0.00000 0.00000 0.00000 0.00030 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 -0.00000 0.00000 0.00000 0.00047 ...
|
|
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 -0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
|
|
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
|
|
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.30049 -2.95355 0.00000 0.00011 0.00000 0.00000 -0.00078 0.00000 0.00000 0.00000 0.00007 0.00000 ...
|
|
-2.95355 6.58868 0.00000 -0.00030 0.00000 0.00000 0.00130 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
|
|
0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 ...
|
|
0.00011 -0.00030 0.00000 0.25847 0.00000 0.00000 -1.17818 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 -0.00022 ...
|
|
0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
|
|
-0.00078 0.00130 0.00000 -1.17818 0.00000 0.00000 5.25748 0.00000 0.00000 0.00000 0.00030 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.17756 0.00000 0.00000 5.25427 -0.00000 0.00000 0.00000 0.00047 ...
|
|
0.00000 0.00000 -0.00008 0.00000 0.00000 0.00017 0.00000 -0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 -0.00012 -0.79978 0.00000 0.00000 ...
|
|
0.00007 -0.00009 0.00000 -0.00014 0.00000 0.00000 0.00030 0.00000 0.00000 0.00000 -0.79986 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00047 0.00000 0.00000 0.00000 -0.79978 ...
|
|
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
|
|
... 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 -0.01963 0.00000 0.00000 0.08109 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.08109 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00436 -0.02342 0.00000 -0.00101 -0.00000 0.00000 -0.00138 0.00000 0.00000 0.00000 0.00198 0.00000 ...
|
|
-0.02342 0.00186 0.00000 -0.00309 0.00000 0.00000 -0.00032 -0.00000 0.00000 0.00000 0.00345 0.00000 ...
|
|
0.00000 0.00000 1.10131 0.00000 0.00000 -0.00642 0.00000 -0.00000 0.00966 0.00959 0.00000 0.00000 ...
|
|
-0.00101 -0.00309 0.00000 0.98266 0.00000 0.00000 -0.00868 0.00000 0.00000 0.00000 0.00270 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 1.10131 0.00000 -0.00000 -0.00642 -0.00000 -0.00000 -0.00000 0.00959 ...
|
|
0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 0.00000 -0.00000 -0.00144 -0.00114 0.00000 0.00000 ...
|
|
-0.00138 -0.00032 0.00000 -0.00868 -0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 0.00097 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00642 -0.00000 0.00000 0.00259 -0.00000 -0.00000 0.00000 -0.00114 ...
|
|
0.00000 0.00000 0.00966 0.00000 -0.00000 -0.00144 0.00000 -0.00000 2.02353 0.00086 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00959 0.00000 -0.00000 -0.00114 0.00000 -0.00000 0.00086 2.02291 0.00000 0.00000 ...
|
|
0.00198 0.00345 0.00000 0.00270 -0.00000 0.00000 0.00097 0.00000 0.00000 0.00000 2.02300 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00959 0.00000 -0.00000 -0.00114 0.00000 0.00000 -0.00000 2.02291 ...
|
|
... 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 magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
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:
|
|
0.00000 -0.00000 0.00095 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00037 -0.00005 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00012 0.00000 0.00000 ...
|
|
-0.00095 0.00019 -0.00000 0.15489 0.00000 -0.00000 -0.03261 -0.00004 -0.00000 -0.00000 -0.00038 -0.00072 ...
|
|
-0.00000 0.00000 -0.15489 -0.00000 0.00000 0.03112 -0.00000 -0.00000 0.00081 0.00051 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00000 0.00106 -0.00072 -0.00000 0.00000 ...
|
|
0.00004 0.00001 0.00000 -0.03112 0.00004 0.00000 0.00128 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 ...
|
|
0.00000 0.00000 0.03261 0.00000 -0.00000 -0.00128 0.00000 -0.00000 0.00047 0.00035 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00000 ...
|
|
0.00037 -0.00004 0.00000 -0.00081 -0.00106 0.00000 -0.00047 -0.00002 -0.00000 -0.00000 -0.00007 0.00093 ...
|
|
0.00005 0.00012 0.00000 -0.00051 0.00072 0.00000 -0.00035 0.00003 0.00000 0.00000 0.00160 -0.00000 ...
|
|
0.00000 -0.00000 0.00038 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00160 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00072 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00093 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
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:
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00095 -0.00000 0.00000 0.00004 0.00000 0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00019 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00012 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00106 0.00072 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.15489 -0.00000 0.00000 -0.03112 0.00000 -0.00000 0.00000 -0.00051 ...
|
|
0.00095 -0.00019 0.00000 -0.15489 0.00000 -0.00000 0.03261 -0.00004 -0.00000 -0.00000 0.00038 -0.00072 ...
|
|
0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.03261 -0.00000 0.00000 0.00128 0.00000 -0.00000 -0.00000 -0.00035 ...
|
|
-0.00004 -0.00001 0.00000 0.03112 0.00004 0.00000 -0.00128 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 ...
|
|
-0.00000 -0.00000 0.00106 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00093 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00072 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00093 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00038 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00160 ...
|
|
-0.00005 -0.00012 0.00000 0.00051 0.00072 0.00000 0.00035 0.00003 0.00000 -0.00000 -0.00160 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== 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:
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.08283 0.00000 0.00000 0.03352 0.00000 0.00000 0.00000 0.00101 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08283 -0.00000 0.00000 -0.03352 -0.00000 0.00000 0.00126 -0.00101 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.03352 -0.00000 -0.00000 -0.00122 0.00000 0.00000 0.00000 0.00039 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.03352 -0.00000 -0.00000 0.00122 0.00000 -0.00000 -0.00039 -0.00039 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00126 -0.00000 0.00000 0.00039 0.00000 -0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00101 -0.00000 0.00000 0.00039 0.00000 0.00000 -0.00000 -0.00085 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00101 0.00000 -0.00000 -0.00039 -0.00000 -0.00000 -0.00005 0.00085 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00436 -0.02342 0.00000 0.00101 0.00000 0.00000 0.00138 0.00000 0.00000 0.00000 0.00198 0.00000 ...
|
|
-0.02342 0.00186 0.00000 0.00309 -0.00000 0.00000 0.00032 0.00000 -0.00000 0.00000 0.00345 0.00000 ...
|
|
0.00000 0.00000 1.10131 0.00000 -0.00000 -0.00642 0.00000 0.00000 -0.00966 -0.00959 0.00000 0.00000 ...
|
|
0.00101 0.00309 0.00000 0.98266 0.00000 0.00000 -0.00868 0.00000 0.00000 0.00000 -0.00270 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 1.10131 -0.00000 -0.00000 -0.00642 -0.00000 -0.00000 0.00000 -0.00959 ...
|
|
0.00000 0.00000 -0.00642 0.00000 -0.00000 0.00259 0.00000 0.00000 0.00144 0.00114 0.00000 0.00000 ...
|
|
0.00138 0.00032 0.00000 -0.00868 -0.00000 0.00000 0.00240 0.00000 0.00000 0.00000 -0.00097 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00259 -0.00000 -0.00000 -0.00000 0.00114 ...
|
|
0.00000 -0.00000 -0.00966 0.00000 -0.00000 0.00144 0.00000 -0.00000 2.02353 0.00086 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00959 0.00000 -0.00000 0.00114 0.00000 -0.00000 0.00086 2.02291 0.00000 -0.00000 ...
|
|
0.00198 0.00345 0.00000 -0.00270 0.00000 0.00000 -0.00097 -0.00000 0.00000 0.00000 2.02300 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00959 0.00000 0.00000 0.00114 -0.00000 -0.00000 -0.00000 2.02291 ...
|
|
... 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 magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
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:
|
|
-0.00000 -0.00000 -0.00095 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00037 -0.00005 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00019 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00012 0.00000 -0.00000 ...
|
|
0.00095 -0.00019 0.00000 0.15489 0.00000 0.00000 -0.03261 -0.00004 -0.00000 -0.00000 0.00038 0.00072 ...
|
|
-0.00000 0.00000 -0.15489 0.00000 -0.00000 0.03112 0.00000 0.00000 -0.00081 -0.00051 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 -0.00106 0.00072 -0.00000 0.00000 ...
|
|
-0.00004 -0.00001 -0.00000 -0.03112 0.00004 -0.00000 0.00128 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 ...
|
|
0.00000 0.00000 0.03261 -0.00000 0.00000 -0.00128 -0.00000 0.00000 -0.00047 -0.00035 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 ...
|
|
0.00037 -0.00004 0.00000 0.00081 0.00106 0.00000 0.00047 0.00002 0.00000 0.00000 -0.00007 0.00093 ...
|
|
0.00005 0.00012 0.00000 0.00051 -0.00072 0.00000 0.00035 -0.00003 -0.00000 -0.00000 0.00160 -0.00000 ...
|
|
0.00000 -0.00000 -0.00038 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00007 -0.00160 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00072 0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00093 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (y)
|
|
=== 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:
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00095 -0.00000 0.00000 -0.00004 -0.00000 -0.00000 0.00000 0.00005 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00012 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00106 -0.00072 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.15489 0.00000 0.00000 -0.03112 0.00000 -0.00000 -0.00000 0.00051 ...
|
|
-0.00095 0.00019 0.00000 -0.15489 0.00000 0.00000 0.03261 -0.00004 -0.00000 -0.00000 -0.00038 0.00072 ...
|
|
0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.03261 0.00000 -0.00000 0.00128 0.00000 -0.00000 0.00000 0.00035 ...
|
|
0.00004 0.00001 -0.00000 0.03112 0.00004 0.00000 -0.00128 -0.00000 -0.00000 -0.00000 0.00001 0.00003 ...
|
|
0.00000 0.00000 -0.00106 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00093 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00072 0.00000 0.00000 0.00003 0.00000 0.00000 0.00093 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00038 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00160 ...
|
|
-0.00005 -0.00012 0.00000 -0.00051 -0.00072 0.00000 -0.00035 -0.00003 -0.00000 0.00000 -0.00160 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (z)
|
|
=== 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:
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.08283 -0.00000 0.00000 0.03352 0.00000 0.00000 -0.00000 -0.00101 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08283 0.00000 -0.00000 -0.03352 -0.00000 -0.00000 -0.00126 0.00101 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03352 0.00000 -0.00000 -0.00122 0.00000 0.00000 -0.00000 -0.00039 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.03352 -0.00000 0.00000 0.00122 0.00000 0.00000 0.00039 0.00039 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00126 -0.00000 -0.00000 -0.00039 -0.00000 0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00101 -0.00000 -0.00000 -0.00039 -0.00000 -0.00000 -0.00000 -0.00085 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00101 0.00000 -0.00000 0.00039 0.00000 -0.00000 -0.00005 0.00085 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.514E-14; max= 43.697E-13
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231000000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 1.1350E-02; max dE/dt= 1.1350E-02; dE/dt below (all hartree)
|
|
1 0.011349796419 0.011349796419 0.011349796419
|
|
2 -0.011349796419 -0.011349796419 -0.011349796419
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 2.74948455957311
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00151380924161
|
|
2 -0.00000000000000 0.00000000000000 0.00151380924161
|
|
frms,max,avg= 8.7399817E-04 1.5138092E-03 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.07784319448329
|
|
2 -0.00000000000000 0.00000000000000 0.07784319448329
|
|
frms,max,avg= 4.4942789E-02 7.7843194E-02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14720 Average Vxc (hartree)= -0.35922
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 32, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.75253 -0.75253 -0.74902 -0.74902 -0.74412 -0.74412 -0.74327 -0.74327
|
|
-0.64580 -0.64580 -0.64311 -0.64311 -0.64181 -0.64181 -0.63971 -0.63971
|
|
-0.63681 -0.63681 -0.63520 -0.63520 -0.30595 -0.30595 -0.16057 -0.16057
|
|
0.06890 0.06890 0.12757 0.12757 0.14720 0.14720 0.17716 0.17716
|
|
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 : 1.41556464801955E+01
|
|
hartree : 2.85107013336188E+01
|
|
xc : -1.48825183507921E+01
|
|
Ewald energy : -1.01752594990660E+02
|
|
psp_core : 6.40783148571284E+00
|
|
local_psp : -8.60374963864794E+01
|
|
spherical_terms : 9.40573026974621E+00
|
|
total_energy : -1.44192700158658E+02
|
|
total_energy_eV : -3.92368291382712E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39638412861278E+01
|
|
Ewald energy : -1.01752594990660E+02
|
|
psp_core : 6.40783148571284E+00
|
|
xc_dc : -2.40099344990898E+01
|
|
spherical_terms : -1.08743473114395E+01
|
|
total_energy_dc : -1.44192886601604E+02
|
|
total_energy_dc_eV : -3.92368798719770E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.93243106E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.93243106E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.19697417E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3597E+02 GPa]
|
|
- sigma(1 1)= 2.33380140E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.33380140E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.41163265E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 32, nsppol: 1, nspinor: 2, nspden: 4, mpw: 136, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 3.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.21156
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 6.113754 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.02940
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 127.750 127.664
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
|
|
tolerances: {tolvrs: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -144.19888935529 -1.442E+02 2.122E-03 1.083E+00
|
|
ETOT 2 -144.18750731609 1.138E-02 2.963E-05 2.759E-01
|
|
ETOT 3 -144.19028046728 -2.773E-03 3.162E-05 8.369E-02
|
|
ETOT 4 -144.19191939597 -1.639E-03 1.093E-04 9.164E-03
|
|
ETOT 5 -144.19276767640 -8.483E-04 3.416E-06 2.175E-03
|
|
ETOT 6 -144.19282225762 -5.458E-05 4.998E-06 4.807E-04
|
|
ETOT 7 -144.19283985598 -1.760E-05 3.792E-06 6.366E-05
|
|
ETOT 8 -144.19285289927 -1.304E-05 2.519E-06 3.153E-05
|
|
ETOT 9 -144.19288346501 -3.057E-05 1.894E-07 6.167E-06
|
|
ETOT 10 -144.19288637872 -2.914E-06 6.989E-09 1.299E-06
|
|
ETOT 11 -144.19288628812 9.059E-08 1.934E-08 2.429E-07
|
|
ETOT 12 -144.19288654655 -2.584E-07 3.805E-09 8.212E-08
|
|
|
|
At SCF step 12 nres2 = 8.21E-08 < tolvrs= 1.00E-07 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.93197590E-03 sigma(3 2)= -4.53163019E-09
|
|
sigma(2 2)= 7.93198722E-03 sigma(3 1)= 1.96300126E-09
|
|
sigma(3 3)= 8.19656240E-03 sigma(2 1)= -1.19581537E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: -2.584E-07, res2: 8.212E-08, residm: 3.805E-09, diffor: null, }
|
|
etotal : -1.44192887E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.47202681E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.93197590E-03, -1.19581537E-08, 1.96300126E-09, ]
|
|
- [ -1.19581537E-08, 7.93198722E-03, -4.53163019E-09, ]
|
|
- [ 1.96300126E-09, -4.53163019E-09, 8.19656240E-03, ]
|
|
pressure_GPa: -2.3596E+02
|
|
xred :
|
|
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.83796530E-06, -3.29210473E-06, -1.50711747E-03, ]
|
|
- [ -4.83796530E-06, 3.29210473E-06, 1.50711747E-03, ]
|
|
force_length_stats: {min: 1.50712883E-03, max: 1.50712883E-03, mean: 1.50712883E-03, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
|
|
Atom Radius Total density mag(x) mag(y) mag(z)
|
|
1 2.60648 12.858563 0.000003 -0.000053 -0.000014
|
|
2 2.60648 12.858607 -0.000003 0.000046 0.000008
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 -0.000007 -0.000006
|
|
Total magnetization (exact) -0.000001 0.000000 0.000003
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 12.994494751626696
|
|
Compensation charge over fine fft grid = 12.994698965679095
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
1.30048 -2.95354 0.00000 -0.00011 -0.00000 -0.00000 0.00078 0.00000 -0.00000 0.00000 0.00007 -0.00000 ...
|
|
-2.95354 6.58865 -0.00000 0.00030 0.00000 0.00000 -0.00129 -0.00000 0.00000 -0.00000 -0.00009 0.00000 ...
|
|
0.00000 -0.00000 0.25831 -0.00000 0.00000 -1.17756 -0.00000 0.00000 0.00008 0.00022 -0.00000 0.00000 ...
|
|
-0.00011 0.00030 -0.00000 0.25847 -0.00000 -0.00000 -1.17818 0.00000 0.00000 0.00000 0.00014 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 0.00022 ...
|
|
-0.00000 0.00000 -1.17756 -0.00000 0.00000 5.25425 0.00000 -0.00000 -0.00017 -0.00047 0.00000 -0.00000 ...
|
|
0.00078 -0.00129 -0.00000 -1.17818 0.00000 0.00000 5.25746 -0.00000 -0.00000 -0.00000 -0.00030 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.17756 -0.00000 -0.00000 5.25425 -0.00000 -0.00000 -0.00000 -0.00047 ...
|
|
-0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 -0.00000 -0.00000 -0.79928 -0.00012 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00022 0.00000 0.00000 -0.00047 -0.00000 -0.00000 -0.00012 -0.79976 0.00000 0.00000 ...
|
|
0.00007 -0.00009 -0.00000 0.00014 0.00000 0.00000 -0.00030 -0.00000 -0.00000 0.00000 -0.79985 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00022 -0.00000 0.00000 -0.00047 0.00000 0.00000 0.00000 -0.79976 ...
|
|
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.30048 -2.95354 0.00000 -0.00011 -0.00000 -0.00000 0.00078 0.00000 0.00000 -0.00000 0.00007 -0.00000 ...
|
|
-2.95354 6.58864 -0.00000 0.00030 0.00000 0.00000 -0.00129 -0.00000 0.00000 -0.00000 -0.00009 0.00000 ...
|
|
0.00000 -0.00000 0.25831 0.00000 0.00000 -1.17756 -0.00000 0.00000 0.00008 0.00022 -0.00000 0.00000 ...
|
|
-0.00011 0.00030 0.00000 0.25847 -0.00000 -0.00000 -1.17818 0.00000 0.00000 0.00000 0.00014 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.25831 0.00000 0.00000 -1.17756 0.00000 0.00000 0.00000 0.00022 ...
|
|
-0.00000 0.00000 -1.17756 -0.00000 0.00000 5.25425 0.00000 -0.00000 -0.00017 -0.00047 0.00000 -0.00000 ...
|
|
0.00078 -0.00129 -0.00000 -1.17818 0.00000 0.00000 5.25746 -0.00000 -0.00000 -0.00000 -0.00030 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -1.17756 -0.00000 -0.00000 5.25425 -0.00000 -0.00000 -0.00000 -0.00047 ...
|
|
0.00000 0.00000 0.00008 0.00000 0.00000 -0.00017 -0.00000 -0.00000 -0.79928 -0.00012 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00022 0.00000 0.00000 -0.00047 -0.00000 -0.00000 -0.00012 -0.79976 -0.00000 0.00000 ...
|
|
0.00007 -0.00009 -0.00000 0.00014 0.00000 0.00000 -0.00030 -0.00000 -0.00000 -0.00000 -0.79984 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00022 -0.00000 0.00000 -0.00047 -0.00000 0.00000 0.00000 -0.79976 ...
|
|
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 -0.00000 0.00000 -0.08109 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.08109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.08109 0.00000 0.00000 -0.33501 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.02196 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.02196 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.03803 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.03803 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.01963 -0.00000 -0.00000 -0.08109 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.08109 0.00000 0.00000 0.33501 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.08109 -0.00000 0.00000 -0.33501 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.02196 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.03803 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.03803 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02196 0.00000 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-up
|
|
=== REAL PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.01963 -0.00000 0.00000 0.08109 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.01963 -0.00000 -0.00000 -0.08109 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.08109 0.00000 -0.00000 -0.33501 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.08109 0.00000 0.00000 0.33501 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.02196 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02196 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.03803 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.03803 -0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.01963 0.00000 0.00000 -0.08109 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.01963 -0.00000 0.00000 0.08109 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.08109 0.00000 -0.00000 -0.33501 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.03803 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.03803 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.02196 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
1.30048 -2.95355 -0.00000 0.00011 0.00000 0.00000 -0.00078 -0.00000 0.00000 -0.00000 0.00007 0.00000 ...
|
|
-2.95355 6.58866 0.00000 -0.00030 -0.00000 -0.00000 0.00129 0.00000 -0.00000 -0.00000 -0.00009 -0.00000 ...
|
|
-0.00000 0.00000 0.25830 0.00000 0.00000 -1.17756 -0.00000 -0.00000 -0.00008 -0.00022 -0.00000 -0.00000 ...
|
|
0.00011 -0.00030 0.00000 0.25847 0.00000 -0.00000 -1.17818 -0.00000 -0.00000 0.00000 -0.00014 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.25830 -0.00000 -0.00000 -1.17756 0.00000 -0.00000 -0.00000 -0.00022 ...
|
|
0.00000 -0.00000 -1.17756 -0.00000 -0.00000 5.25424 0.00000 0.00000 0.00017 0.00047 -0.00000 0.00000 ...
|
|
-0.00078 0.00129 -0.00000 -1.17818 -0.00000 0.00000 5.25745 0.00000 0.00000 -0.00000 0.00030 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -1.17756 0.00000 0.00000 5.25424 0.00000 0.00000 0.00000 0.00047 ...
|
|
0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00017 0.00000 0.00000 -0.79930 -0.00012 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00022 0.00000 -0.00000 0.00047 -0.00000 0.00000 -0.00012 -0.79978 -0.00000 0.00000 ...
|
|
0.00007 -0.00009 -0.00000 -0.00014 -0.00000 -0.00000 0.00030 0.00000 -0.00000 -0.00000 -0.79986 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00022 0.00000 -0.00000 0.00047 -0.00000 0.00000 -0.00000 -0.79978 ...
|
|
... 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 -0.01963 -0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.08109 0.00000 0.00000 0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
1.30048 -2.95355 -0.00000 0.00011 0.00000 0.00000 -0.00078 -0.00000 -0.00000 0.00000 0.00007 0.00000 ...
|
|
-2.95355 6.58866 0.00000 -0.00030 -0.00000 -0.00000 0.00129 0.00000 0.00000 -0.00000 -0.00009 -0.00000 ...
|
|
-0.00000 0.00000 0.25830 0.00000 -0.00000 -1.17756 -0.00000 -0.00000 -0.00008 -0.00022 -0.00000 -0.00000 ...
|
|
0.00011 -0.00030 0.00000 0.25847 0.00000 -0.00000 -1.17818 -0.00000 -0.00000 -0.00000 -0.00014 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.25830 -0.00000 -0.00000 -1.17756 0.00000 -0.00000 0.00000 -0.00022 ...
|
|
0.00000 -0.00000 -1.17756 -0.00000 -0.00000 5.25424 0.00000 0.00000 0.00017 0.00047 0.00000 0.00000 ...
|
|
-0.00078 0.00129 -0.00000 -1.17818 -0.00000 0.00000 5.25745 0.00000 0.00000 -0.00000 0.00030 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -1.17756 0.00000 0.00000 5.25424 -0.00000 0.00000 -0.00000 0.00047 ...
|
|
-0.00000 0.00000 -0.00008 -0.00000 0.00000 0.00017 0.00000 -0.00000 -0.79930 -0.00012 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00022 -0.00000 -0.00000 0.00047 -0.00000 0.00000 -0.00012 -0.79978 0.00000 -0.00000 ...
|
|
0.00007 -0.00009 -0.00000 -0.00014 0.00000 0.00000 0.00030 -0.00000 0.00000 0.00000 -0.79986 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00022 0.00000 -0.00000 0.00047 0.00000 -0.00000 0.00000 -0.79978 ...
|
|
... 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 0.01963 -0.00000 -0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.08109 0.00000 0.00000 -0.33501 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02196 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 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 0.01963 -0.00000 0.00000 -0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.01963 0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.08109 0.00000 -0.00000 0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.33501 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02196 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.02196 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.03803 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00001 -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 0.01963 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.01963 -0.00000 0.00000 0.08109 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.08109 0.00000 -0.00000 -0.33501 -0.00000 0.00000 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 0.02196 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.03803 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.03803 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.02196 -0.00000 0.00000 0.00000 ...
|
|
... 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 -0.01963 -0.00000 0.00000 0.08109 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.01963 0.00000 0.00000 -0.08109 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.08109 0.00000 -0.00000 -0.33501 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.08109 -0.00000 -0.00000 0.33501 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.02196 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.02196 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.03803 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.03803 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 0.00001 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 0.01963 -0.00000 -0.00000 -0.08109 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.01963 0.00000 -0.00000 0.08109 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.08109 0.00000 0.00000 0.33501 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.08109 -0.00000 0.00000 -0.33501 0.00000 -0.00000 -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 0.02196 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.03803 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.03803 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.02196 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00436 -0.02341 0.00000 -0.00101 -0.00000 -0.00000 -0.00138 0.00000 0.00000 -0.00000 0.00197 0.00000 ...
|
|
-0.02341 0.00186 0.00000 -0.00309 -0.00000 0.00000 -0.00032 -0.00000 -0.00000 -0.00001 0.00345 0.00000 ...
|
|
0.00000 0.00000 1.10130 -0.00000 -0.00000 -0.00642 -0.00000 0.00000 0.00968 0.00960 0.00000 -0.00000 ...
|
|
-0.00101 -0.00309 -0.00000 0.98266 0.00000 -0.00000 -0.00868 -0.00000 -0.00001 -0.00000 0.00270 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 1.10130 0.00000 0.00000 -0.00642 -0.00001 -0.00000 0.00000 0.00960 ...
|
|
-0.00000 0.00000 -0.00642 -0.00000 0.00000 0.00259 -0.00000 0.00000 -0.00143 -0.00113 0.00000 -0.00000 ...
|
|
-0.00138 -0.00032 -0.00000 -0.00868 0.00000 -0.00000 0.00240 -0.00000 -0.00000 -0.00000 0.00097 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 -0.00642 0.00000 -0.00000 0.00259 -0.00000 -0.00000 0.00000 -0.00113 ...
|
|
0.00000 -0.00000 0.00968 -0.00001 -0.00001 -0.00143 -0.00000 -0.00000 2.02353 0.00086 0.00000 0.00000 ...
|
|
-0.00000 -0.00001 0.00960 -0.00000 -0.00000 -0.00113 -0.00000 -0.00000 0.00086 2.02291 -0.00000 -0.00000 ...
|
|
0.00197 0.00345 0.00000 0.00270 0.00000 0.00000 0.00097 0.00000 0.00000 -0.00000 2.02300 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00960 -0.00000 -0.00000 -0.00113 0.00000 -0.00000 -0.00000 2.02291 ...
|
|
... 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 0.00001 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00001 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 0.00001 -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 -0.00001 -0.00001 -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 magn (x)
|
|
=== REAL PART:
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
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 0.00001 -0.00001 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 0.00001 ...
|
|
-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 0.00000 -0.00000 -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 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00001 -0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00095 0.00000 0.00000 -0.00004 -0.00000 0.00000 -0.00037 -0.00005 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00019 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00012 0.00001 -0.00000 ...
|
|
-0.00095 0.00019 0.00000 0.15489 -0.00000 0.00000 -0.03261 -0.00004 -0.00001 0.00000 -0.00038 -0.00071 ...
|
|
-0.00000 0.00000 -0.15489 -0.00000 -0.00000 0.03112 -0.00000 -0.00000 0.00080 0.00050 -0.00001 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00106 -0.00072 -0.00000 0.00000 ...
|
|
0.00004 0.00001 -0.00000 -0.03112 0.00004 0.00000 0.00128 -0.00000 -0.00000 0.00000 0.00001 -0.00003 ...
|
|
0.00000 0.00000 0.03261 0.00000 -0.00000 -0.00128 -0.00000 -0.00000 0.00046 0.00034 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00000 0.00000 ...
|
|
0.00037 -0.00004 0.00001 -0.00080 -0.00106 0.00000 -0.00046 -0.00002 0.00000 0.00000 -0.00007 0.00093 ...
|
|
0.00005 0.00012 -0.00000 -0.00050 0.00072 -0.00000 -0.00034 0.00003 -0.00000 -0.00000 0.00160 -0.00000 ...
|
|
-0.00000 -0.00001 0.00038 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00160 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00071 0.00000 -0.00000 0.00003 0.00000 -0.00000 -0.00093 0.00000 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00001 -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 -0.00001 -0.00001 0.00001 ...
|
|
-0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00006 -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 -0.00001 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00095 -0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00005 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00019 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00012 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00106 0.00071 -0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.15488 -0.00000 -0.00000 -0.03112 -0.00000 -0.00000 -0.00000 -0.00050 ...
|
|
0.00095 -0.00019 0.00000 -0.15488 -0.00000 0.00000 0.03261 -0.00004 0.00001 -0.00000 0.00038 -0.00072 ...
|
|
0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.03261 -0.00000 -0.00000 0.00128 -0.00000 -0.00000 0.00000 -0.00034 ...
|
|
-0.00004 -0.00001 0.00000 0.03112 0.00004 0.00000 -0.00128 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 ...
|
|
0.00000 0.00000 0.00106 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00093 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00071 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00093 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00038 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00160 ...
|
|
-0.00005 -0.00012 -0.00001 0.00050 0.00072 -0.00000 0.00034 0.00003 -0.00000 0.00000 -0.00160 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component magn (z)
|
|
=== 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 -0.00001 0.00001 -0.00000 ...
|
|
-0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 ...
|
|
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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
|
|
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 -0.08283 0.00000 0.00000 0.03352 0.00001 0.00000 -0.00000 0.00101 ...
|
|
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 0.08283 0.00000 0.00000 -0.03352 0.00000 0.00000 0.00127 -0.00100 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.03352 0.00000 0.00000 -0.00122 0.00000 0.00000 -0.00000 0.00039 ...
|
|
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 -0.03352 0.00000 -0.00000 0.00122 0.00000 -0.00000 -0.00038 -0.00039 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00001 0.00000 -0.00127 -0.00000 0.00000 0.00038 -0.00000 -0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00100 -0.00000 0.00000 0.00039 0.00000 -0.00000 0.00000 -0.00085 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00001 -0.00101 -0.00001 0.00000 -0.00039 -0.00001 0.00000 -0.00005 0.00085 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00437 -0.02340 0.00000 0.00101 0.00000 0.00000 0.00138 -0.00000 0.00000 0.00000 0.00198 0.00000 ...
|
|
-0.02340 0.00186 0.00000 0.00309 0.00000 -0.00000 0.00032 -0.00000 0.00000 -0.00000 0.00346 0.00000 ...
|
|
0.00000 0.00000 1.10132 -0.00000 0.00000 -0.00642 0.00000 0.00000 -0.00967 -0.00959 0.00000 0.00000 ...
|
|
0.00101 0.00309 -0.00000 0.98267 0.00000 0.00000 -0.00868 0.00000 0.00000 -0.00000 -0.00268 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.10132 0.00000 0.00000 -0.00642 0.00000 0.00000 -0.00000 -0.00959 ...
|
|
0.00000 -0.00000 -0.00642 0.00000 0.00000 0.00260 0.00000 0.00000 0.00143 0.00114 0.00000 0.00000 ...
|
|
0.00138 0.00032 0.00000 -0.00868 0.00000 0.00000 0.00240 0.00000 0.00000 -0.00000 -0.00096 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 -0.00642 0.00000 0.00000 0.00260 0.00000 0.00000 -0.00000 0.00114 ...
|
|
0.00000 0.00000 -0.00967 0.00000 0.00000 0.00143 0.00000 0.00000 2.02353 0.00086 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00959 -0.00000 0.00000 0.00114 -0.00000 0.00000 0.00086 2.02291 -0.00000 0.00000 ...
|
|
0.00198 0.00346 0.00000 -0.00268 -0.00000 0.00000 -0.00096 -0.00000 -0.00000 -0.00000 2.02300 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00959 0.00000 -0.00000 0.00114 0.00000 0.00000 0.00000 2.02291 ...
|
|
... 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 -0.00001 -0.00001 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 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 0.00001 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 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (x)
|
|
=== REAL PART:
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 ...
|
|
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 -0.00001 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -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 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 -0.00095 0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00037 -0.00005 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00019 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 -0.00012 -0.00000 -0.00000 ...
|
|
0.00095 -0.00019 0.00000 0.15489 0.00000 -0.00000 -0.03261 -0.00004 0.00000 -0.00000 0.00038 0.00071 ...
|
|
-0.00000 -0.00000 -0.15489 0.00000 0.00000 0.03112 0.00000 -0.00000 -0.00080 -0.00052 -0.00001 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 -0.00000 -0.00105 0.00072 0.00000 0.00000 ...
|
|
-0.00004 -0.00001 0.00000 -0.03112 0.00004 0.00000 0.00128 0.00000 0.00000 -0.00000 -0.00001 0.00002 ...
|
|
-0.00000 -0.00000 0.03261 -0.00000 -0.00000 -0.00128 -0.00000 -0.00000 -0.00046 -0.00035 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00000 0.00000 ...
|
|
0.00037 -0.00004 -0.00000 0.00080 0.00105 -0.00000 0.00046 0.00002 0.00000 -0.00000 -0.00007 0.00093 ...
|
|
0.00005 0.00012 0.00000 0.00052 -0.00072 0.00000 0.00035 -0.00003 0.00000 -0.00000 0.00160 0.00000 ...
|
|
0.00000 0.00000 -0.00038 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00007 -0.00160 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00071 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00093 -0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (y)
|
|
=== REAL PART:
|
|
-0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00001 -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 0.00005 -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 -0.00001 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00005 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00000 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:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 0.00095 -0.00000 0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00005 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00019 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00012 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 0.00106 -0.00071 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.15489 -0.00000 0.00000 -0.03112 0.00000 0.00000 0.00000 0.00052 ...
|
|
-0.00095 0.00019 -0.00000 -0.15489 -0.00000 -0.00000 0.03261 -0.00004 -0.00000 0.00000 -0.00038 0.00072 ...
|
|
0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.03261 -0.00000 -0.00000 0.00128 0.00000 0.00000 0.00000 0.00035 ...
|
|
0.00004 0.00001 -0.00000 0.03112 0.00004 -0.00000 -0.00128 -0.00000 -0.00000 0.00000 0.00001 0.00003 ...
|
|
0.00000 0.00000 -0.00106 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00093 -0.00000 0.00000 ...
|
|
-0.00000 -0.00001 0.00071 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00093 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00001 0.00000 -0.00000 0.00038 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00160 ...
|
|
-0.00005 -0.00012 -0.00000 -0.00052 -0.00072 -0.00000 -0.00035 -0.00003 -0.00000 0.00000 -0.00160 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component magn (z)
|
|
=== 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 -0.00001 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-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:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.08284 -0.00000 0.00000 0.03352 -0.00000 -0.00000 0.00000 -0.00101 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.08284 0.00000 -0.00000 -0.03352 -0.00000 0.00000 -0.00126 0.00101 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.03352 0.00000 0.00000 -0.00122 -0.00000 -0.00000 0.00000 -0.00039 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.03352 0.00000 -0.00000 0.00122 0.00000 0.00000 0.00039 0.00039 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 0.00000 -0.00039 -0.00000 0.00000 0.00000 0.00005 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00101 0.00000 -0.00000 -0.00039 -0.00000 0.00000 0.00000 -0.00085 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00101 -0.00000 -0.00000 0.00039 -0.00000 -0.00000 -0.00005 0.00085 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 82.950E-11; max= 38.047E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231000000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 1.1300E-02; max dE/dt= 1.1233E-02; dE/dt below (all hartree)
|
|
1 0.011161323452 0.011232656785 0.011159991439
|
|
2 -0.011389752737 -0.011419068593 -0.011434956008
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 2.74948455957311
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000483796530 -0.00000329210473 -0.00150711747337
|
|
2 -0.00000483796530 0.00000329210473 0.00150711747337
|
|
frms,max,avg= 8.7014124E-04 1.5071175E-03 -1.512E-07 -5.134E-06 1.533E-05 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00024877815749 -0.00016928681738 -0.07749908995364
|
|
2 -0.00024877815749 0.00016928681738 0.07749908995364
|
|
frms,max,avg= 4.4744458E-02 7.7499090E-02 -7.777E-06 -2.640E-04 7.885E-04 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14720 Average Vxc (hartree)= -0.35922
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.75252 -0.75252 -0.74901 -0.74901 -0.74411 -0.74411 -0.74326 -0.74326
|
|
-0.64578 -0.64578 -0.64310 -0.64310 -0.64180 -0.64180 -0.63969 -0.63969
|
|
-0.63680 -0.63680 -0.63519 -0.63519 -0.30594 -0.30594 -0.16057 -0.16057
|
|
0.06890 0.06890 0.12757 0.12757 0.14720 0.14720 0.17716 0.17716
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.41556175954007E+01
|
|
hartree : 2.85109318264066E+01
|
|
xc : -1.48825530914128E+01
|
|
Ewald energy : -1.01752594990660E+02
|
|
psp_core : 6.40783148571284E+00
|
|
local_psp : -8.60378967653022E+01
|
|
spherical_terms : 9.40559908875925E+00
|
|
total_energy : -1.44193064851095E+02
|
|
total_energy_eV : -3.92369283761303E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.39635833386975E+01
|
|
Ewald energy : -1.01752594990660E+02
|
|
psp_core : 6.40783148571284E+00
|
|
xc_dc : -2.40101538826850E+01
|
|
spherical_terms : -1.08743858202158E+01
|
|
total_energy_dc : -1.44192886546545E+02
|
|
total_energy_dc_eV : -3.92368798569947E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.93197590E-03 sigma(3 2)= -4.53163019E-09
|
|
sigma(2 2)= 7.93198722E-03 sigma(3 1)= 1.96300126E-09
|
|
sigma(3 3)= 8.19656240E-03 sigma(2 1)= -1.19581537E-08
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3596E+02 GPa]
|
|
- sigma(1 1)= 2.33366749E+02 sigma(3 2)= -1.33325141E-04
|
|
- sigma(2 2)= 2.33367082E+02 sigma(3 1)= 5.77534812E-05
|
|
- sigma(3 3)= 2.41151151E+02 sigma(2 1)= -3.51820971E-04
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
|
|
amu 2.08980370E+02
|
|
densfor_pred 6
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -1.4419288660E+02
|
|
etotal2 -1.4419288655E+02
|
|
fcart1 5.9748622013E-20 -1.0185763601E-19 -1.5138092416E-03
|
|
-5.9748622013E-20 1.0185763601E-19 1.5138092416E-03
|
|
fcart2 4.8379653022E-06 -3.2921047284E-06 -1.5071174734E-03
|
|
-4.8379653022E-06 3.2921047284E-06 1.5071174734E-03
|
|
- fftalg 401
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
kptopt 4
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.72466966E+01
|
|
P mkmem1 2
|
|
P mkmem2 8
|
|
natom 2
|
|
nband1 32
|
|
nband2 32
|
|
ndtset 2
|
|
ngfft 20 20 20
|
|
ngfftdg 27 27 27
|
|
nkpt1 2
|
|
nkpt2 8
|
|
nblock_lobpcg 16
|
|
- npband 2
|
|
- npspinor 2
|
|
nspden1 1
|
|
nspden2 4
|
|
nspinor 2
|
|
nstep 20
|
|
nsym1 6
|
|
nsym2 1
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
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
|
|
paral_kgb 1
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawspnorb 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
|
|
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
|
|
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 155
|
|
spgroup2 1
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 1.2000000000E+00
|
|
0.0000000000E+00 1.1000000000E+00 0.0000000000E+00
|
|
strten1 7.9324310637E-03 7.9324310637E-03 8.1969741654E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 7.9319759014E-03 7.9319872242E-03 8.1965623994E-03
|
|
-4.5316301918E-09 1.9630012575E-09 -1.1958153749E-08
|
|
symafm1 1 1 1 1 1 1
|
|
symafm2 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 0 0 1 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons2 0.0000000 0.0000000 0.0000000
|
|
tolvrs 1.00000000E-07
|
|
typat 1 1
|
|
useylm 1
|
|
wfoptalg 114
|
|
wtk1 0.25000 0.75000
|
|
wtk2 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
|
|
0.12500 0.12500
|
|
xangst -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xcart -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xred 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
znucl 83.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 7.7 wall= 7.9
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 31.4 wall= 31.6
|