mirror of https://github.com/abinit/abinit.git
1736 lines
138 KiB
Plaintext
1736 lines
138 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 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 : Fri 13 Sep 2024.
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- ( at 19h29 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/mpiio_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 F2 3 (#196); Bravais cF (face-center cubic)
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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 = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 50 mffmem = 1 mkmem = 2
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mpw = 80 nfft = 2048 nkpt = 4
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 6912
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================================================================================
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P This job should need less than 9.814 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.490 Mbytes ; DEN or POT disk file : 0.055 Mbytes.
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================================================================================
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DATASET 2 : space group F2 3 (#196); Bravais cF (face-center cubic)
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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 = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
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nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 50 mffmem = 1 mkmem = 4
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mpw = 80 nfft = 2048 nkpt = 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 6912
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================================================================================
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P This job should need less than 10.414 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.490 Mbytes ; DEN or POT disk file : 0.055 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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- iomode 1
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acell 1.0683188747E+01 1.0683188747E+01 1.0683188747E+01 Bohr
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amu 6.97230000E+01 7.49215900E+01
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densfor_pred 6
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diemac 8.00000000E+00
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ecut 5.00000000E+00 Hartree
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- fftalg 401
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getwfk1 0
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getwfk2 -1
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iatsph1 1 2
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iatsph2 1 2
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ixc 7
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jdtset 1 2
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kpt -2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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kptopt 4
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kptrlatt 2 2 -2 -2 2 -2 -2 2 2
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kptrlen 2.13663775E+01
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P mkmem1 2
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P mkmem2 4
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natom 2
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natsph1 2
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natsph2 2
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nband 50
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ndtset 2
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt 4
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nblock_lobpcg 50
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- npfft 2
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- np_spkpt1 2
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- np_spkpt2 1
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- npspinor1 1
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- npspinor2 2
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nspden 4
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nspinor 2
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nstep 20
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nsym 12
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ntypat 2
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occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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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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pawmixdg 1
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pawspnorb 1
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prtdos 3
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prtpot 1
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prtvclmb 1
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prtvha 1
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prtvhxc 1
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prtvpsp 1
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prtvxc 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 196
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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tolvrs 1.00000000E-07
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typat 1 2
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useylm 1
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wfoptalg 114
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wtk 0.12500 0.37500 0.37500 0.12500
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4133250000E+00 1.4133250000E+00 1.4133250000E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6707971868E+00 2.6707971868E+00 2.6707971868E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 31.00000 33.00000
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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: 4, mband: 50, nsppol: 1, nspinor: 2, nspden: 4, mpw: 80, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 4.40000000E+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)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
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R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
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R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
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Unit cell volume ucvol= 3.0481948E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+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= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.23183
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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= 12.452611 Hartrees makes boxcut=2
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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_merge-10.0/tests/Pspdir/31Ga_LDA_abinit
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31Ga_LDA_abinit
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- Paw atomic data for element Ga - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
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- 31.00000 21.00000 20070427 znucl, zion, pspdat
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7 7 2 0 726 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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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= 1.80000000
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4 radial meshes are used:
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- mesh 1: r(i)=step*(i-1), size= 726 , step= 0.25000E-02
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- mesh 2: r(i)=step*(i-1), size= 721 , step= 0.25000E-02
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- mesh 3: r(i)=step*(i-1), size= 746 , step= 0.25000E-02
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- mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-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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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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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33As_LDA_abinit
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33As_LDA_abinit
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- Paw atomic data for element As - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
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- 33.00000 23.00000 20070531 znucl, zion, pspdat
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7 7 2 0 686 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw3
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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= 1.70000000
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4 radial meshes are used:
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- mesh 1: r(i)=step*(i-1), size= 686 , step= 0.25000E-02
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- mesh 2: r(i)=step*(i-1), size= 681 , step= 0.25000E-02
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- mesh 3: r(i)=step*(i-1), size= 706 , step= 0.25000E-02
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- mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-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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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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3.13634637E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 79.500 79.495
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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 -532.09838984687 -5.321E+02 2.392E-03 4.027E+01
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ETOT 2 -501.81208081423 3.029E+01 8.908E-03 1.461E+01
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ETOT 3 -500.01456816426 1.798E+00 4.171E-03 1.999E+00
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ETOT 4 -499.58137444431 4.332E-01 1.355E-03 3.242E-01
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ETOT 5 -499.58132228751 5.216E-05 6.843E-04 9.760E-02
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ETOT 6 -499.57894045328 2.382E-03 1.544E-04 1.379E-03
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ETOT 7 -499.57911744592 -1.770E-04 3.030E-04 3.975E-04
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ETOT 8 -499.57910984625 7.600E-06 5.100E-04 4.859E-05
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ETOT 9 -499.57910971983 1.264E-07 9.272E-04 3.710E-06
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ETOT 10 -499.57910964382 7.601E-08 4.265E-04 3.570E-07
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ETOT 11 -499.57910964814 -4.314E-09 1.050E-03 2.600E-08
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At SCF step 11 nres2 = 2.60E-08 < tolvrs= 1.00E-07 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 5.31050457E-01 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 5.31050457E-01 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 5.31050457E-01 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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- [ 0.0000000, 5.3415944, 5.3415944, ]
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- [ 5.3415944, 0.0000000, 5.3415944, ]
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- [ 5.3415944, 5.3415944, 0.0000000, ]
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lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.0481948E+02
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convergence: {deltae: -4.314E-09, res2: 2.600E-08, residm: 1.050E-03, diffor: null, }
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etotal : -4.99579110E+02
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entropy : 0.00000000E+00
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fermie : 1.89938249E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 5.31050457E-01, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 5.31050457E-01, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 5.31050457E-01, ]
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pressure_GPa: -1.5624E+04
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
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Atom Radius Total density mag(x) mag(y) mag(z)
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1 1.80000 15.680695 -0.000000 -0.000000 -0.000000
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2 1.70000 14.452151 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Total magnetization (spheres) 0.000000 0.000000 0.000000
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Total magnetization (exact) -0.000000 0.000000 0.000000
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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 = 14.653497624574641
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Compensation charge over fine fft grid = 14.653612434235162
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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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-7.88369 1.37535 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
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1.37535 0.13686 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 -7.08509 0.00000 -0.00000 0.72987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
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0.00000 -0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 -0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 0.00000 ...
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0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 ...
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-0.00000 -0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 -0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 -0.00000 ...
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-0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18706 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00031 -0.00000 0.00000 -0.00008 0.00000 -4.18706 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 -4.18571 0.00000 ...
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0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 -4.18706 ...
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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 -0.04121 -0.00000 -0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 ...
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|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04121 0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00754 -0.00000 -0.00000 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-7.88369 1.37535 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.37535 0.13686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00031 ...
|
|
-0.00000 0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -7.08509 -0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.72987 0.00000 -0.00000 -0.00349 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 ...
|
|
0.00000 0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.72987 -0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18706 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18706 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -4.18571 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -4.18706 ...
|
|
... 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 0.00000 -0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00754 -0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 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 0.04121 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04121 0.00000 0.00000 0.00754 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00618 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00618 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 -0.00000 0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00754 0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 -0.00000 -0.00139 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00618 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00618 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 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 -0.04121 0.00000 0.00000 0.00754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.04121 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00618 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00618 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 -0.00000 -0.00000 0.00754 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00754 0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00618 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00618 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
-12.29517 2.56100 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
2.56100 0.38233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -11.51706 0.00000 -0.00000 1.53575 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00130 ...
|
|
-0.00001 0.00000 0.00000 -11.51706 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -11.51706 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 -0.00000 ...
|
|
0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 ...
|
|
0.00000 0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -8.26200 0.00000 ...
|
|
0.00000 0.00000 0.00130 0.00000 -0.00000 -0.00012 0.00000 0.00000 0.00000 -0.00000 0.00000 -8.26268 ...
|
|
... 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 -0.05652 -0.00000 -0.00000 0.01337 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.05652 0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01337 -0.00000 -0.00000 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-12.29517 2.56100 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
2.56100 0.38233 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -11.51706 0.00000 0.00000 1.53575 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00130 ...
|
|
0.00001 -0.00000 0.00000 -11.51706 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -11.51706 -0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.53575 0.00000 -0.00000 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00012 ...
|
|
-0.00000 -0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.53575 -0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00130 -0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -8.26200 0.00000 ...
|
|
0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00000 -8.26268 ...
|
|
... 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 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 0.00000 -0.00000 0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01337 -0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 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 -0.00001 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 0.05652 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00001 0.00000 0.00000 -0.05652 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00984 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00984 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-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 ...
|
|
0.00001 -0.00000 -0.00000 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 -0.00000 0.00000 0.01337 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.01337 0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 -0.00000 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00984 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00984 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 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 -0.00001 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 -0.05652 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00001 0.00000 0.00000 0.05652 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00984 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00984 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-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 ...
|
|
-0.00001 0.00000 -0.00000 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 -0.00000 -0.00000 0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01337 0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00984 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00984 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00331 0.17373 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.17373 3.66318 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96037 0.00000 -0.00000 0.99000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00708 ...
|
|
-0.00000 -0.00000 0.00000 1.96037 0.00000 0.00000 0.99000 0.00000 -0.00708 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.96037 0.00000 0.00000 0.99000 0.00000 -0.00708 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99000 0.00000 0.00000 2.97056 0.00000 0.00000 0.00000 -0.00000 0.00000 0.05221 ...
|
|
-0.00000 -0.00000 0.00000 0.99000 0.00000 0.00000 2.97056 0.00000 0.05221 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99000 0.00000 0.00000 2.97056 0.00000 0.05221 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00708 0.00000 0.00000 0.05221 0.00000 1.28541 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00708 -0.00000 0.00000 0.05221 0.00000 1.28541 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.49178 0.00000 ...
|
|
0.00000 0.00000 -0.00708 0.00000 0.00000 0.05221 0.00000 0.00000 0.00000 -0.00000 0.00000 1.28541 ...
|
|
... 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00010 -0.00000 0.00001 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -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 0.00002 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00023 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 ...
|
|
-0.00001 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00018 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00018 -0.00000 0.00017 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00000 0.00002 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 -0.00029 -0.00000 0.00000 -0.00268 -0.00000 0.00016 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 0.00000 0.00000 0.00268 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00016 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00268 -0.00000 -0.00000 0.02714 0.00000 0.00154 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00268 0.00000 0.00000 -0.02714 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00154 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00145 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00016 -0.00000 -0.00000 -0.00154 -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 0.00072 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00013 -0.00000 0.00000 0.00145 -0.00000 -0.00072 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00016 0.00000 -0.00000 0.00154 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00010 -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 0.00002 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00001 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00023 0.00000 -0.00007 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00023 0.00000 -0.00007 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 0.00000 0.00002 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00000 0.00002 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00000 -0.00000 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00017 ...
|
|
0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00017 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00268 -0.00000 0.00016 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 -0.00000 -0.00000 0.00268 -0.00000 -0.00016 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00268 0.00000 -0.00000 0.02714 -0.00000 0.00154 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00268 0.00000 0.00000 -0.02714 -0.00000 -0.00154 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00154 -0.00000 0.00001 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00154 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00072 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00072 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00010 -0.00000 0.00001 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00003 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00023 -0.00000 -0.00007 0.00000 0.00000 ...
|
|
-0.00001 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00036 0.00000 ...
|
|
-0.00000 -0.00000 0.00003 0.00000 0.00000 0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00034 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00036 -0.00000 -0.00034 0.00000 -0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00000 0.00002 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 0.00029 -0.00000 -0.00000 0.00268 0.00000 -0.00016 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 0.00000 -0.00268 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00016 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00268 -0.00000 0.00000 -0.02714 0.00000 -0.00154 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00268 0.00000 0.00000 0.02714 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00154 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00016 -0.00000 -0.00000 0.00154 -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 -0.00016 0.00000 0.00000 -0.00154 -0.00000 -0.00001 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.99446 0.25926 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25926 2.90943 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.84261 0.00000 -0.00000 1.03379 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00739 ...
|
|
-0.00000 0.00000 0.00000 1.84261 0.00000 0.00000 1.03379 0.00000 0.00739 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.84261 0.00000 0.00000 1.03379 0.00000 0.00739 -0.00000 0.00000 ...
|
|
0.00000 0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.01087 ...
|
|
0.00000 -0.00000 -0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 -0.01087 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 -0.01087 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00739 0.00000 -0.00000 -0.01087 0.00000 0.43398 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00739 -0.00000 0.00000 -0.01087 0.00000 0.43398 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51784 0.00000 ...
|
|
0.00000 0.00000 0.00739 0.00000 0.00000 -0.01087 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.43398 ...
|
|
... 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 0.00001 -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 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 0.00001 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00027 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00026 -0.00000 0.00027 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 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 -0.00005 -0.00000 -0.00000 -0.00070 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00000 0.00070 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00070 -0.00000 -0.00000 0.00284 0.00000 0.00001 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00070 0.00000 0.00000 -0.00284 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 0.00021 -0.00000 ...
|
|
0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00046 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00126 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00021 -0.00000 -0.00126 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00046 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 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 0.00000 0.00001 -0.00000 0.00005 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00027 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00027 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00070 -0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00070 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00070 0.00000 -0.00000 0.00284 -0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00070 0.00000 0.00000 -0.00284 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00046 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00046 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00002 0.00000 0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00126 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00126 -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 0.00001 -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 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00053 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00053 -0.00000 -0.00053 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 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 0.00005 0.00000 -0.00000 0.00070 -0.00000 0.00003 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00005 0.00000 -0.00000 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00070 0.00000 0.00000 -0.00284 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 -0.00070 0.00000 0.00000 0.00284 -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 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00046 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00046 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.792E-06; max= 10.501E-04
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.41332500000000 1.41332500000000 1.41332500000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
|
|
= 5.653300000000 5.653300000000 5.653300000000 angstroms
|
|
prteigrs : about to open file t28_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18994 Average Vxc (hartree)= -0.45677
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 50, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-13.67551 -13.67550 -9.70616 -9.70616 -9.60424 -9.60422 -9.52425 -9.52423
|
|
-9.06203 -9.06203 -6.49366 -6.49366 -6.41025 -6.41024 -6.33842 -6.33841
|
|
-1.23310 -1.23310 -1.06027 -1.06013 -1.05900 -1.05900 -0.78285 -0.78283
|
|
-0.51268 -0.51268 -0.51120 -0.51086 -0.46169 -0.46168 -0.38982 -0.38981
|
|
-0.38666 -0.38647 -0.28979 -0.28978 0.07987 0.07987 0.08136 0.08150
|
|
0.11155 0.11157 0.18978 0.18994 0.18995 0.19000 0.30112 0.30118
|
|
0.31120 0.31753
|
|
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 : 6.13118963931696E+01
|
|
hartree : 8.90897362580313E+01
|
|
xc : -2.89815156371727E+01
|
|
Ewald energy : -2.44402045240619E+02
|
|
psp_core : 1.02891928272786E+01
|
|
local_psp : -3.06584612256762E+02
|
|
spherical_terms : -8.03017510773572E+01
|
|
total_energy : -4.99579098733432E+02
|
|
total_energy_eV : -1.35942386240683E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.55896147511509E+02
|
|
Ewald energy : -2.44402045240619E+02
|
|
psp_core : 1.02891928272786E+01
|
|
xc_dc : -8.00258627588513E+01
|
|
spherical_terms : -2.95442469644341E+01
|
|
total_energy_dc : -4.99579109648135E+02
|
|
total_energy_dc_eV : -1.35942389210724E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.31050457E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.31050457E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.31050457E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5624E+04 GPa]
|
|
- sigma(1 1)= 1.56240412E+04 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.56240412E+04 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.56240412E+04 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: 4, mband: 50, nsppol: 1, nspinor: 2, nspden: 4, mpw: 80, }
|
|
cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
|
|
electrons: {nelect: 4.40000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 0.0000000 5.3415944 5.3415944 G(1)= -0.0936050 0.0936050 0.0936050
|
|
R(2)= 5.3415944 0.0000000 5.3415944 G(2)= 0.0936050 -0.0936050 0.0936050
|
|
R(3)= 5.3415944 5.3415944 0.0000000 G(3)= 0.0936050 0.0936050 -0.0936050
|
|
Unit cell volume ucvol= 3.0481948E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 5.000 => boxcut(ratio)= 2.10419
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.23183
|
|
|
|
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= 12.452611 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t28_MPI4o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 79.500 79.495
|
|
|
|
================================================================================
|
|
|
|
--- !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 -499.57910964944 -4.996E+02 2.165E-04 5.165E-09
|
|
|
|
At SCF step 1 nres2 = 5.17E-09 < tolvrs= 1.00E-07 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.31050029E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.31050029E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.31050029E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.3415944, 5.3415944, ]
|
|
- [ 5.3415944, 0.0000000, 5.3415944, ]
|
|
- [ 5.3415944, 5.3415944, 0.0000000, ]
|
|
lattice_lengths: [ 7.55416, 7.55416, 7.55416, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.0481948E+02
|
|
convergence: {deltae: -4.996E+02, res2: 5.165E-09, residm: 2.165E-04, diffor: null, }
|
|
etotal : -4.99579110E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.89937908E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.31050029E-01, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.31050029E-01, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.31050029E-01, ]
|
|
pressure_GPa: -1.5624E+04
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.92275558E-32, -4.92275558E-32, 1.47682667E-31, ]
|
|
- [ 4.92275558E-32, 4.92275558E-32, -1.47682667E-31, ]
|
|
force_length_stats: {min: 1.63269332E-31, max: 1.63269332E-31, mean: 1.63269332E-31, }
|
|
...
|
|
|
|
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 1.80000 15.680665 0.000000 0.000000 0.000000
|
|
2 1.70000 14.452186 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------------
|
|
Total magnetization (spheres) 0.000000 0.000000 0.000000
|
|
Total magnetization (exact) -0.000000 -0.000000 -0.000000
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 14.653514020544227
|
|
Compensation charge over fine fft grid = 14.653611060125771
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Component up-up
|
|
=== REAL PART:
|
|
-7.88368 1.37535 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
1.37535 0.13686 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -7.08509 0.00000 -0.00000 0.72987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 ...
|
|
0.00000 -0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 ...
|
|
-0.00000 -0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18705 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00031 -0.00000 0.00000 -0.00008 0.00000 -4.18705 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -4.18571 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 -4.18705 ...
|
|
... 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 -0.04121 -0.00000 -0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.04121 0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00754 -0.00000 -0.00000 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-7.88368 1.37535 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
1.37535 0.13686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00031 ...
|
|
-0.00000 0.00000 0.00000 -7.08509 0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -7.08509 -0.00000 0.00000 0.72987 0.00000 0.00031 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.72987 0.00000 -0.00000 -0.00349 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 ...
|
|
0.00000 0.00000 0.00000 0.72987 0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.72987 -0.00000 0.00000 -0.00349 0.00000 -0.00008 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18705 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00031 0.00000 0.00000 -0.00008 0.00000 -4.18705 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -4.18571 0.00000 ...
|
|
0.00000 0.00000 0.00031 0.00000 -0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -4.18705 ...
|
|
... 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 0.00000 -0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00754 -0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 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 0.04121 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.04121 0.00000 0.00000 0.00754 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00618 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00618 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 -0.00000 0.00000 0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00754 0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 -0.00000 -0.00139 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00618 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00618 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 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 -0.04121 0.00000 0.00000 0.00754 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.04121 0.00000 0.00000 -0.00754 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00754 0.00000 0.00000 0.00139 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00357 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00618 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00618 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 0.04121 -0.00000 -0.00000 -0.00754 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.04121 -0.00000 -0.00000 0.00754 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00754 0.00000 -0.00000 0.00139 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00754 0.00000 0.00000 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00618 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00618 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00357 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component up-up
|
|
=== REAL PART:
|
|
-12.29516 2.56100 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
2.56100 0.38233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -11.51705 0.00000 -0.00000 1.53575 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00130 ...
|
|
-0.00001 0.00000 0.00000 -11.51705 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 -0.00001 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -11.51705 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 -0.00000 ...
|
|
0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 ...
|
|
0.00000 0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -8.26200 0.00000 ...
|
|
0.00000 0.00000 0.00130 0.00000 -0.00000 -0.00012 0.00000 0.00000 0.00000 -0.00000 0.00000 -8.26268 ...
|
|
... 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 -0.05652 -0.00000 -0.00000 0.01337 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.05652 0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01337 -0.00000 -0.00000 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dwn-dwn
|
|
=== REAL PART:
|
|
-12.29516 2.56100 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
2.56100 0.38233 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -11.51705 0.00000 0.00000 1.53575 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00130 ...
|
|
0.00001 -0.00000 0.00000 -11.51705 0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -11.51705 -0.00000 0.00000 1.53575 0.00000 0.00130 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.53575 0.00000 -0.00000 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00012 ...
|
|
-0.00000 -0.00000 0.00000 1.53575 0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.53575 -0.00000 0.00000 0.00301 0.00000 -0.00012 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00130 -0.00000 0.00000 -0.00012 0.00000 -8.26268 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -8.26200 0.00000 ...
|
|
0.00000 0.00000 0.00130 0.00000 0.00000 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00000 -8.26268 ...
|
|
... 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 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 0.00000 -0.00000 0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01337 -0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 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 -0.00001 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 0.05652 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00001 0.00000 0.00000 -0.05652 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00984 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00984 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-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 ...
|
|
0.00001 -0.00000 -0.00000 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 -0.00000 0.00000 0.01337 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.01337 0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 -0.00000 -0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00984 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00984 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 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 -0.00001 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 -0.05652 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 -0.00000 ...
|
|
-0.00001 0.00000 0.00000 0.05652 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01337 0.00000 0.00000 0.00319 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00568 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00984 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00984 0.00000 ...
|
|
... only 12 components have been written...
|
|
=== IMAGINARY PART:
|
|
-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 ...
|
|
-0.00001 0.00000 -0.00000 0.05652 -0.00000 -0.00000 -0.01337 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.05652 -0.00000 -0.00000 0.01337 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.01337 0.00000 -0.00000 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.01337 0.00000 0.00000 -0.00319 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00568 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00984 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00984 -0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00568 0.00000 -0.00000 -0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Component dens (n)
|
|
=== REAL PART:
|
|
2.00331 0.17373 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.17373 3.66318 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.96037 -0.00000 -0.00000 0.99000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00708 ...
|
|
-0.00000 -0.00000 -0.00000 1.96037 0.00000 -0.00000 0.99000 0.00000 -0.00708 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.96037 0.00000 0.00000 0.99000 0.00000 -0.00708 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.99000 -0.00000 0.00000 2.97050 0.00000 0.00000 0.00000 -0.00000 0.00000 0.05220 ...
|
|
-0.00000 -0.00000 0.00000 0.99000 0.00000 0.00000 2.97050 0.00000 0.05220 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.99000 0.00000 0.00000 2.97050 0.00000 0.05220 -0.00000 0.00000 ...
|
|
0.00000 -0.00000 0.00000 -0.00708 0.00000 0.00000 0.05220 0.00000 1.28540 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00708 -0.00000 0.00000 0.05220 0.00000 1.28540 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.49178 0.00000 ...
|
|
0.00000 0.00000 -0.00708 0.00000 0.00000 0.05220 0.00000 0.00000 0.00000 -0.00000 0.00000 1.28540 ...
|
|
... 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00010 -0.00000 0.00001 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 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 0.00002 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00022 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00003 0.00000 -0.00000 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 ...
|
|
-0.00001 -0.00010 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00018 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00018 -0.00000 0.00017 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 -0.00000 0.00002 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 -0.00029 -0.00000 0.00000 -0.00268 -0.00000 0.00016 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00029 -0.00000 0.00000 0.00268 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00016 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00268 -0.00000 0.00000 0.02714 0.00000 0.00154 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00268 0.00000 0.00000 -0.02714 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00154 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00145 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00016 -0.00000 -0.00000 -0.00154 -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 0.00072 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00013 -0.00000 0.00000 0.00145 -0.00000 -0.00072 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00016 0.00000 -0.00000 0.00154 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00010 -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 0.00002 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
|
|
-0.00001 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00022 0.00000 -0.00007 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00022 0.00000 -0.00007 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 0.00000 0.00002 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00000 0.00002 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00002 0.00000 -0.00000 0.00018 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00017 ...
|
|
0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00017 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00029 -0.00000 -0.00000 -0.00268 -0.00000 0.00016 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00029 -0.00000 -0.00000 0.00268 -0.00000 -0.00016 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00145 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00268 0.00000 -0.00000 0.02714 -0.00000 0.00154 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00268 0.00000 0.00000 -0.02714 -0.00000 -0.00154 -0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 0.00154 -0.00000 0.00001 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 -0.00154 0.00000 -0.00001 0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00013 0.00000 0.00000 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00072 ...
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00072 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00010 -0.00000 0.00001 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00003 0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00022 -0.00000 -0.00007 0.00000 0.00000 ...
|
|
-0.00001 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00036 0.00000 ...
|
|
-0.00000 -0.00000 0.00003 0.00000 0.00000 0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00034 0.00000 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 ...
|
|
0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00036 -0.00000 -0.00034 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00007 0.00000 0.00002 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 0.00029 -0.00000 -0.00000 0.00268 0.00000 -0.00016 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00029 0.00000 -0.00000 -0.00268 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00016 ...
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00268 -0.00000 0.00000 -0.02714 0.00000 -0.00154 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00268 0.00000 0.00000 0.02714 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00154 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00016 -0.00000 -0.00000 0.00154 -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 -0.00016 0.00000 0.00000 -0.00154 -0.00000 -0.00001 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
Atom # 2 - Component dens (n)
|
|
=== REAL PART:
|
|
1.99446 0.25926 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25926 2.90943 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.84261 0.00000 -0.00000 1.03379 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00739 ...
|
|
-0.00000 0.00000 0.00000 1.84261 0.00000 0.00000 1.03379 0.00000 0.00739 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 1.84261 0.00000 0.00000 1.03379 0.00000 0.00739 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.01087 ...
|
|
0.00000 -0.00000 0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 -0.01087 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.03379 0.00000 0.00000 3.72240 0.00000 -0.01087 0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00739 0.00000 -0.00000 -0.01087 0.00000 0.43398 0.00000 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00739 -0.00000 0.00000 -0.01087 0.00000 0.43398 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.51784 0.00000 ...
|
|
0.00000 0.00000 0.00739 0.00000 0.00000 -0.01087 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.43398 ...
|
|
... 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 0.00001 -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 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 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 0.00001 ...
|
|
0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 -0.00000 ...
|
|
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00027 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00026 -0.00000 0.00027 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 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 -0.00005 -0.00000 -0.00000 -0.00070 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00005 -0.00000 0.00000 0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00070 -0.00000 0.00000 0.00284 0.00000 0.00001 0.00000 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00070 0.00000 0.00000 -0.00284 -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 0.00021 -0.00000 ...
|
|
0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00046 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00126 0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00021 -0.00000 -0.00126 0.00000 -0.00000 ...
|
|
-0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00046 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 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 0.00000 0.00001 -0.00000 0.00005 0.00000 -0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00005 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00026 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00027 ...
|
|
0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00027 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00070 -0.00000 -0.00003 -0.00000 -0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00070 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 -0.00000 ...
|
|
-0.00000 0.00000 -0.00000 0.00000 -0.00070 0.00000 -0.00000 0.00284 -0.00000 0.00001 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00000 0.00070 0.00000 0.00000 -0.00284 -0.00000 -0.00001 -0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00046 0.00000 0.00000 ...
|
|
0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00046 -0.00000 -0.00000 -0.00000 ...
|
|
0.00000 0.00000 -0.00002 0.00000 0.00000 0.00021 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00126 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00126 -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 0.00001 -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 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 0.00000 -0.00000 ...
|
|
0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00053 -0.00000 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 ...
|
|
0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00053 -0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 ...
|
|
0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00053 -0.00000 -0.00053 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00005 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 0.00005 0.00000 -0.00000 0.00070 -0.00000 0.00003 0.00000 -0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 ...
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00070 -0.00000 0.00000 -0.00284 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 -0.00070 0.00000 0.00000 0.00284 -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 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00046 ...
|
|
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
|
|
-0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00046 -0.00000 0.00000 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 22.125E-07; max= 21.648E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 7.4375E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.41332500000000 1.41332500000000 1.41332500000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.4263593E-32 1.4768267E-31 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.8472284E-30 7.5941475E-30 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.683188747042 10.683188747042 10.683188747042 bohr
|
|
= 5.653300000000 5.653300000000 5.653300000000 angstroms
|
|
prteigrs : about to open file t28_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18994 Average Vxc (hartree)= -0.45677
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 50, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-13.67550 -13.67550 -9.70615 -9.70615 -9.60424 -9.60422 -9.52425 -9.52423
|
|
-9.06203 -9.06202 -6.49366 -6.49366 -6.41024 -6.41023 -6.33842 -6.33841
|
|
-1.23310 -1.23310 -1.06027 -1.06013 -1.05900 -1.05900 -0.78284 -0.78283
|
|
-0.51268 -0.51268 -0.51120 -0.51086 -0.46169 -0.46167 -0.38981 -0.38981
|
|
-0.38666 -0.38647 -0.28979 -0.28977 0.07987 0.07987 0.08136 0.08151
|
|
0.11155 0.11157 0.18978 0.18994 0.18995 0.19000 0.30109 0.30117
|
|
0.30249 0.30480
|
|
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 : 6.13119526226801E+01
|
|
hartree : 8.90897952104623E+01
|
|
xc : -2.89815159440822E+01
|
|
Ewald energy : -2.44402045240619E+02
|
|
psp_core : 1.02891928272786E+01
|
|
local_psp : -3.06584663755040E+02
|
|
spherical_terms : -8.03017691397327E+01
|
|
total_energy : -4.99579053419053E+02
|
|
total_energy_eV : -1.35942373910013E+04
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.55896035980881E+02
|
|
Ewald energy : -2.44402045240619E+02
|
|
psp_core : 1.02891928272786E+01
|
|
xc_dc : -8.00259216704185E+01
|
|
spherical_terms : -2.95442995847989E+01
|
|
total_energy_dc : -4.99579109649439E+02
|
|
total_energy_dc_eV : -1.35942389211079E+04
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.31050029E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.31050029E-01 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.31050029E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5624E+04 GPa]
|
|
- sigma(1 1)= 1.56240286E+04 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.56240286E+04 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.56240286E+04 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.0683188747E+01 1.0683188747E+01 1.0683188747E+01 Bohr
|
|
amu 6.97230000E+01 7.49215900E+01
|
|
densfor_pred 6
|
|
diemac 8.00000000E+00
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal1 -4.9957910965E+02
|
|
etotal2 -4.9957910965E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -4.9227555798E-32 -4.9227555798E-32 1.4768266739E-31
|
|
4.9227555798E-32 4.9227555798E-32 -1.4768266739E-31
|
|
- fftalg 401
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
iatsph1 1 2
|
|
iatsph2 1 2
|
|
ixc 7
|
|
jdtset 1 2
|
|
kpt -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptopt 4
|
|
kptrlatt 2 2 -2 -2 2 -2 -2 2 2
|
|
kptrlen 2.13663775E+01
|
|
P mkmem1 2
|
|
P mkmem2 4
|
|
natom 2
|
|
natsph1 2
|
|
natsph2 2
|
|
nband 50
|
|
ndtset 2
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 4
|
|
nblock_lobpcg 50
|
|
- npfft 2
|
|
- np_spkpt1 2
|
|
- np_spkpt2 1
|
|
- npspinor1 1
|
|
- npspinor2 2
|
|
nspden 4
|
|
nspinor 2
|
|
nstep 20
|
|
nsym 12
|
|
ntypat 2
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
paral_kgb 1
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawmixdg 1
|
|
pawspnorb 1
|
|
prtdos 3
|
|
prtpot 1
|
|
prtvclmb 1
|
|
prtvha 1
|
|
prtvhxc 1
|
|
prtvpsp 1
|
|
prtvxc 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 196
|
|
strten1 5.3105045729E-01 5.3105045729E-01 5.3105045729E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 5.3105002904E-01 5.3105002904E-01 5.3105002904E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
tolvrs 1.00000000E-07
|
|
typat 1 2
|
|
useylm 1
|
|
wfoptalg 114
|
|
wtk 0.12500 0.37500 0.37500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4133250000E+00 1.4133250000E+00 1.4133250000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6707971868E+00 2.6707971868E+00 2.6707971868E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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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= 6.0 wall= 6.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 24.9 wall= 25.2
|