mirror of https://github.com/abinit/abinit.git
1809 lines
128 KiB
Plaintext
1809 lines
128 KiB
Plaintext
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.Version 8.2.1 of ABINIT
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.(MPI version, prepared for a x86_64_linux_intel14.0 computer)
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.Copyright (C) 1998-2016 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 31 May 2017.
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- ( at 15h58 )
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- input file -> t04.in
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- output file -> t04.out
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- root for input files -> TMP/t04_input
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- root for output files -> TMP/t04_output
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Symmetries : the unit cell is not primitive
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
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lnmax = 8 mgfft = 64 mpssoang = 4 mqgrid = 3001
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natom = 54 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 72 n1xccc = 1 ntypat = 2
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occopt = 3 xclevel = 2
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- mband = 256 mffmem = 1 mkmem = 1
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mpw = 57 nfft = 20480 nkpt = 1
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Pmy_natom= 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 64 nfftf = 24576
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================================================================================
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P This job should need less than 32.081 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 3.565 Mbytes ; DEN or POT disk file : 0.377 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 =112 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 1
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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 1.0274480000E+01 1.0274480000E+01 1.0274480000E+01 Bohr
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amu 2.38028900E+02 1.59994000E+01
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bandpp 2
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chksymbreak 0
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diemac 1.00000000E+01
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ecut 6.00000000E+00 Hartree
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- fftalg 401
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densfor_pred 6
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istwfk 1
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ixc 11
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptopt 0
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maxnsym ***
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P mkmem 1
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natom 54
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nband 256
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ngfft 64 64 40
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ngfftdg 64 64 48
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nkpt 1
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nline 6
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- npband 8
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- npfft 8
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- npkpt 2
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nspden 2
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nsppol 2
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nsym 72
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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 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 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 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 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 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 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 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 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 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 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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occopt 3
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paral_kgb 1
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pawecutdg 1.00000000E+01 Hartree
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pawmixdg 1
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prtden 0
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prteig 0
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prtwf 0
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rprim 0.0000000000E+00 1.5000000000E+00 1.5000000000E+00
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1.5000000000E+00 0.0000000000E+00 1.5000000000E+00
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1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
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spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
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0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
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0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
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0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
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0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
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-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
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-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
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-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
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0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
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0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
|
-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
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-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
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0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
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-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
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-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
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toldfe 1.00000000E-05 Hartree
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tsmear 5.00000000E-04 Hartree
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typat 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2
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2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1
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2 2 1 2 2 1 2 2 1 2 2 1 2 2
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useylm 1
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wfoptalg 14
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3592551615E+00 1.3592551615E+00 1.3592551615E+00
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4.0777654846E+00 4.0777654846E+00 4.0777654846E+00
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2.7185103231E+00 2.7185103231E+00 0.0000000000E+00
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4.0777654846E+00 4.0777654846E+00 1.3592551615E+00
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6.7962758076E+00 6.7962758076E+00 4.0777654846E+00
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2.7185103231E+00 0.0000000000E+00 2.7185103231E+00
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4.0777654846E+00 1.3592551615E+00 4.0777654846E+00
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6.7962758076E+00 4.0777654846E+00 6.7962758076E+00
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5.4370206461E+00 2.7185103231E+00 2.7185103231E+00
|
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6.7962758076E+00 4.0777654846E+00 4.0777654846E+00
|
|
9.5147861307E+00 6.7962758076E+00 6.7962758076E+00
|
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5.4370206461E+00 0.0000000000E+00 5.4370206461E+00
|
|
6.7962758076E+00 1.3592551615E+00 6.7962758076E+00
|
|
9.5147861307E+00 4.0777654846E+00 9.5147861307E+00
|
|
8.1555309692E+00 2.7185103231E+00 5.4370206461E+00
|
|
9.5147861307E+00 4.0777654846E+00 6.7962758076E+00
|
|
1.2233296454E+01 6.7962758076E+00 9.5147861307E+00
|
|
0.0000000000E+00 2.7185103231E+00 2.7185103231E+00
|
|
1.3592551615E+00 4.0777654846E+00 4.0777654846E+00
|
|
4.0777654846E+00 6.7962758076E+00 6.7962758076E+00
|
|
2.7185103231E+00 5.4370206461E+00 2.7185103231E+00
|
|
4.0777654846E+00 6.7962758076E+00 4.0777654846E+00
|
|
6.7962758076E+00 9.5147861307E+00 6.7962758076E+00
|
|
2.7185103231E+00 2.7185103231E+00 5.4370206461E+00
|
|
4.0777654846E+00 4.0777654846E+00 6.7962758076E+00
|
|
6.7962758076E+00 6.7962758076E+00 9.5147861307E+00
|
|
5.4370206461E+00 5.4370206461E+00 5.4370206461E+00
|
|
6.7962758076E+00 6.7962758076E+00 6.7962758076E+00
|
|
9.5147861307E+00 9.5147861307E+00 9.5147861307E+00
|
|
5.4370206461E+00 2.7185103231E+00 8.1555309692E+00
|
|
6.7962758076E+00 4.0777654846E+00 9.5147861307E+00
|
|
9.5147861307E+00 6.7962758076E+00 1.2233296454E+01
|
|
8.1555309692E+00 5.4370206461E+00 8.1555309692E+00
|
|
9.5147861307E+00 6.7962758076E+00 9.5147861307E+00
|
|
1.2233296454E+01 9.5147861307E+00 1.2233296454E+01
|
|
0.0000000000E+00 5.4370206461E+00 5.4370206461E+00
|
|
1.3592551615E+00 6.7962758076E+00 6.7962758076E+00
|
|
4.0777654846E+00 9.5147861307E+00 9.5147861307E+00
|
|
2.7185103231E+00 8.1555309692E+00 5.4370206461E+00
|
|
4.0777654846E+00 9.5147861307E+00 6.7962758076E+00
|
|
6.7962758076E+00 1.2233296454E+01 9.5147861307E+00
|
|
2.7185103231E+00 5.4370206461E+00 8.1555309692E+00
|
|
4.0777654846E+00 6.7962758076E+00 9.5147861307E+00
|
|
6.7962758076E+00 9.5147861307E+00 1.2233296454E+01
|
|
5.4370206461E+00 8.1555309692E+00 8.1555309692E+00
|
|
6.7962758076E+00 9.5147861307E+00 9.5147861307E+00
|
|
9.5147861307E+00 1.2233296454E+01 1.2233296454E+01
|
|
5.4370206461E+00 5.4370206461E+00 1.0874041292E+01
|
|
6.7962758076E+00 6.7962758076E+00 1.2233296454E+01
|
|
9.5147861307E+00 9.5147861307E+00 1.4951806777E+01
|
|
8.1555309692E+00 8.1555309692E+00 1.0874041292E+01
|
|
9.5147861307E+00 9.5147861307E+00 1.2233296454E+01
|
|
1.2233296454E+01 1.2233296454E+01 1.4951806777E+01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5686200000E+00 2.5686200000E+00 2.5686200000E+00
|
|
7.7058600000E+00 7.7058600000E+00 7.7058600000E+00
|
|
5.1372400000E+00 5.1372400000E+00 0.0000000000E+00
|
|
7.7058600000E+00 7.7058600000E+00 2.5686200000E+00
|
|
1.2843100000E+01 1.2843100000E+01 7.7058600000E+00
|
|
5.1372400000E+00 0.0000000000E+00 5.1372400000E+00
|
|
7.7058600000E+00 2.5686200000E+00 7.7058600000E+00
|
|
1.2843100000E+01 7.7058600000E+00 1.2843100000E+01
|
|
1.0274480000E+01 5.1372400000E+00 5.1372400000E+00
|
|
1.2843100000E+01 7.7058600000E+00 7.7058600000E+00
|
|
1.7980340000E+01 1.2843100000E+01 1.2843100000E+01
|
|
1.0274480000E+01 0.0000000000E+00 1.0274480000E+01
|
|
1.2843100000E+01 2.5686200000E+00 1.2843100000E+01
|
|
1.7980340000E+01 7.7058600000E+00 1.7980340000E+01
|
|
1.5411720000E+01 5.1372400000E+00 1.0274480000E+01
|
|
1.7980340000E+01 7.7058600000E+00 1.2843100000E+01
|
|
2.3117580000E+01 1.2843100000E+01 1.7980340000E+01
|
|
0.0000000000E+00 5.1372400000E+00 5.1372400000E+00
|
|
2.5686200000E+00 7.7058600000E+00 7.7058600000E+00
|
|
7.7058600000E+00 1.2843100000E+01 1.2843100000E+01
|
|
5.1372400000E+00 1.0274480000E+01 5.1372400000E+00
|
|
7.7058600000E+00 1.2843100000E+01 7.7058600000E+00
|
|
1.2843100000E+01 1.7980340000E+01 1.2843100000E+01
|
|
5.1372400000E+00 5.1372400000E+00 1.0274480000E+01
|
|
7.7058600000E+00 7.7058600000E+00 1.2843100000E+01
|
|
1.2843100000E+01 1.2843100000E+01 1.7980340000E+01
|
|
1.0274480000E+01 1.0274480000E+01 1.0274480000E+01
|
|
1.2843100000E+01 1.2843100000E+01 1.2843100000E+01
|
|
1.7980340000E+01 1.7980340000E+01 1.7980340000E+01
|
|
1.0274480000E+01 5.1372400000E+00 1.5411720000E+01
|
|
1.2843100000E+01 7.7058600000E+00 1.7980340000E+01
|
|
1.7980340000E+01 1.2843100000E+01 2.3117580000E+01
|
|
1.5411720000E+01 1.0274480000E+01 1.5411720000E+01
|
|
1.7980340000E+01 1.2843100000E+01 1.7980340000E+01
|
|
2.3117580000E+01 1.7980340000E+01 2.3117580000E+01
|
|
0.0000000000E+00 1.0274480000E+01 1.0274480000E+01
|
|
2.5686200000E+00 1.2843100000E+01 1.2843100000E+01
|
|
7.7058600000E+00 1.7980340000E+01 1.7980340000E+01
|
|
5.1372400000E+00 1.5411720000E+01 1.0274480000E+01
|
|
7.7058600000E+00 1.7980340000E+01 1.2843100000E+01
|
|
1.2843100000E+01 2.3117580000E+01 1.7980340000E+01
|
|
5.1372400000E+00 1.0274480000E+01 1.5411720000E+01
|
|
7.7058600000E+00 1.2843100000E+01 1.7980340000E+01
|
|
1.2843100000E+01 1.7980340000E+01 2.3117580000E+01
|
|
1.0274480000E+01 1.5411720000E+01 1.5411720000E+01
|
|
1.2843100000E+01 1.7980340000E+01 1.7980340000E+01
|
|
1.7980340000E+01 2.3117580000E+01 2.3117580000E+01
|
|
1.0274480000E+01 1.0274480000E+01 2.0548960000E+01
|
|
1.2843100000E+01 1.2843100000E+01 2.3117580000E+01
|
|
1.7980340000E+01 1.7980340000E+01 2.8254820000E+01
|
|
1.5411720000E+01 1.5411720000E+01 2.0548960000E+01
|
|
1.7980340000E+01 1.7980340000E+01 2.3117580000E+01
|
|
2.3117580000E+01 2.3117580000E+01 2.8254820000E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.3333333333E-02 8.3333333333E-02 1.2500000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 3.7500000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
8.3333333333E-02 8.3333333333E-02 6.2500000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 8.7500000000E-01
|
|
0.0000000000E+00 3.3333333333E-01 0.0000000000E+00
|
|
8.3333333333E-02 4.1666666667E-01 1.2500000000E-01
|
|
2.5000000000E-01 5.8333333333E-01 3.7500000000E-01
|
|
0.0000000000E+00 3.3333333333E-01 5.0000000000E-01
|
|
8.3333333333E-02 4.1666666667E-01 6.2500000000E-01
|
|
2.5000000000E-01 5.8333333333E-01 8.7500000000E-01
|
|
0.0000000000E+00 6.6666666667E-01 0.0000000000E+00
|
|
8.3333333333E-02 7.5000000000E-01 1.2500000000E-01
|
|
2.5000000000E-01 9.1666666667E-01 3.7500000000E-01
|
|
5.5511151231E-17 6.6666666667E-01 5.0000000000E-01
|
|
8.3333333333E-02 7.5000000000E-01 6.2500000000E-01
|
|
2.5000000000E-01 9.1666666667E-01 8.7500000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.1666666667E-01 8.3333333333E-02 1.2500000000E-01
|
|
5.8333333333E-01 2.5000000000E-01 3.7500000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.1666666667E-01 8.3333333333E-02 6.2500000000E-01
|
|
5.8333333333E-01 2.5000000000E-01 8.7500000000E-01
|
|
3.3333333333E-01 3.3333333333E-01 0.0000000000E+00
|
|
4.1666666667E-01 4.1666666667E-01 1.2500000000E-01
|
|
5.8333333333E-01 5.8333333333E-01 3.7500000000E-01
|
|
3.3333333333E-01 3.3333333333E-01 5.0000000000E-01
|
|
4.1666666667E-01 4.1666666667E-01 6.2500000000E-01
|
|
5.8333333333E-01 5.8333333333E-01 8.7500000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
|
|
4.1666666667E-01 7.5000000000E-01 1.2500000000E-01
|
|
5.8333333333E-01 9.1666666667E-01 3.7500000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
|
|
4.1666666667E-01 7.5000000000E-01 6.2500000000E-01
|
|
5.8333333333E-01 9.1666666667E-01 8.7500000000E-01
|
|
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 8.3333333333E-02 1.2500000000E-01
|
|
9.1666666667E-01 2.5000000000E-01 3.7500000000E-01
|
|
6.6666666667E-01 5.5511151231E-17 5.0000000000E-01
|
|
7.5000000000E-01 8.3333333333E-02 6.2500000000E-01
|
|
9.1666666667E-01 2.5000000000E-01 8.7500000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
|
|
7.5000000000E-01 4.1666666667E-01 1.2500000000E-01
|
|
9.1666666667E-01 5.8333333333E-01 3.7500000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
|
|
7.5000000000E-01 4.1666666667E-01 6.2500000000E-01
|
|
9.1666666667E-01 5.8333333333E-01 8.7500000000E-01
|
|
6.6666666667E-01 6.6666666667E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 1.2500000000E-01
|
|
9.1666666667E-01 9.1666666667E-01 3.7500000000E-01
|
|
6.6666666667E-01 6.6666666667E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 6.2500000000E-01
|
|
9.1666666667E-01 9.1666666667E-01 8.7500000000E-01
|
|
znucl 92.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 128
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 15.4117200 15.4117200 G(1)= -0.0324428 0.0324428 0.0324428
|
|
R(2)= 15.4117200 0.0000000 15.4117200 G(2)= 0.0324428 -0.0324428 0.0324428
|
|
R(3)= 10.2744800 10.2744800 0.0000000 G(3)= 0.0486643 0.0486643 -0.0486643
|
|
Unit cell volume ucvol= 4.8808119E+03 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= 64 64 40
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.49657
|
|
|
|
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= 9.349320 Hartrees makes boxcut=2
|
|
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 48
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.06314
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is PSEUDO/u.paw
|
|
- pspatm: opening atomic psp file PSEUDO/u.paw
|
|
- Paw atomic data for element U - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
|
|
- 92.00000 14.00000 20100128 znucl, zion, pspdat
|
|
7 11 3 0 1525 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
|
|
Spheres core radius: rc_sph= 2.85916681
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1525 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1520 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1580 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1700 , AA= 0.75441E-04 BB= 0.69406E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.40370464
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is PSEUDO/o.paw
|
|
- pspatm: opening atomic psp file PSEUDO/o.paw
|
|
- Paw atomic data for element O - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
|
|
- 8.00000 6.00000 20100128 znucl, zion, pspdat
|
|
7 11 2 0 1284 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw4
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 1.20931654
|
|
4 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1284 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1495 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1329 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1642 , AA= 0.72565E-03 BB= 0.58052E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 3
|
|
Radial grid used for Vloc is grid 4
|
|
Radial grid used for pseudo valence density is grid 4
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.55339267E+05 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -1528.2907600634 -1.53E+03 2.81E-02 1.22E+04 0.000
|
|
ETOT 2 -1482.8523575328 4.54E+01 2.04E-04 3.89E+03 10.60
|
|
ETOT 3 -1499.0413429418 -1.62E+01 1.69E-03 3.00E+03 1.978
|
|
ETOT 4 -1499.6944901844 -6.53E-01 1.24E-04 1.51E+03 9.606
|
|
ETOT 5 -1500.1849904687 -4.91E-01 1.32E-04 6.25E+02 15.69
|
|
ETOT 6 -1499.3240549926 8.61E-01 9.54E-05 1.81E+01 25.38
|
|
ETOT 7 -1499.2396170436 8.44E-02 4.33E-05 9.73E+00 26.70
|
|
ETOT 8 -1499.2317243962 7.89E-03 1.21E-05 2.15E+00 28.00
|
|
ETOT 9 -1499.2403727751 -8.65E-03 8.31E-06 3.12E-01 28.00
|
|
ETOT 10 -1499.2425005416 -2.13E-03 1.92E-06 4.33E-02 28.00
|
|
ETOT 11 -1499.2429227158 -4.22E-04 1.05E-06 9.75E-04 28.00
|
|
ETOT 12 -1499.2429504419 -2.77E-05 4.85E-07 1.72E-03 28.00
|
|
ETOT 13 -1499.2429680785 -1.76E-05 3.55E-07 3.00E-05 28.00
|
|
ETOT 14 -1499.2429703122 -2.23E-06 2.59E-07 3.78E-05 28.00
|
|
ETOT 15 -1499.2429710740 -7.62E-07 2.41E-07 9.26E-07 28.00
|
|
|
|
At SCF step 15, etot is converged :
|
|
for the second time, diff in etot= 7.618E-07 < toldfe= 1.000E-05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.85287794E-03 sigma(3 2)= -3.04602400E-05
|
|
sigma(2 2)= 8.85287794E-03 sigma(3 1)= -3.04602400E-05
|
|
sigma(3 3)= 8.78643141E-03 sigma(2 1)= -5.07101617E-05
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Note: Diff(up-dn) is a rough approximation of local magnetic moment
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.85917 6.705304 5.236374 11.941677 1.468930
|
|
2 1.20932 1.659740 1.675796 3.335536 -0.016056
|
|
3 1.20932 1.677731 1.694028 3.371759 -0.016297
|
|
4 2.85917 6.705304 5.236374 11.941677 1.468930
|
|
5 1.20932 1.659740 1.675796 3.335536 -0.016056
|
|
6 1.20932 1.677731 1.694028 3.371759 -0.016297
|
|
7 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
8 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
9 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
10 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
11 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
12 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
13 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
14 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
15 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
16 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
17 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
18 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
19 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
20 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
21 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
22 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
23 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
24 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
25 2.85917 6.688044 5.218459 11.906503 1.469585
|
|
26 1.20932 1.659118 1.675354 3.334472 -0.016236
|
|
27 1.20932 1.659118 1.675354 3.334472 -0.016236
|
|
28 2.85917 6.688044 5.218459 11.906503 1.469585
|
|
29 1.20932 1.659118 1.675354 3.334472 -0.016236
|
|
30 1.20932 1.659118 1.675354 3.334472 -0.016236
|
|
31 2.85917 6.679262 5.210708 11.889970 1.468553
|
|
32 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
33 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
34 2.85917 6.679262 5.210708 11.889970 1.468553
|
|
35 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
36 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
37 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
38 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
39 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
40 2.85917 6.696791 5.227603 11.924394 1.469188
|
|
41 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
42 1.20932 1.672777 1.688885 3.361662 -0.016108
|
|
43 2.85917 6.679262 5.210708 11.889970 1.468553
|
|
44 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
45 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
46 2.85917 6.679262 5.210708 11.889970 1.468553
|
|
47 1.20932 1.671837 1.688236 3.360073 -0.016399
|
|
48 1.20932 1.666724 1.682907 3.349631 -0.016184
|
|
49 2.85917 6.688044 5.218459 11.906503 1.469585
|
|
50 1.20932 1.677731 1.694028 3.371759 -0.016297
|
|
51 1.20932 1.659740 1.675796 3.335536 -0.016056
|
|
52 2.85917 6.688044 5.218459 11.906503 1.469585
|
|
53 1.20932 1.677731 1.694028 3.371759 -0.016297
|
|
54 1.20932 1.659740 1.675796 3.335536 -0.016056
|
|
---------------------------------------------------------------------
|
|
Sum: 180.531208 154.671180 335.202388 25.860028
|
|
Total magnetization (from the atomic spheres): 25.860028
|
|
Total magnetization (exact up - dn): 28.000243
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.733941975187317
|
|
Compensation charge over fine fft grid = -0.732751829241052
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
1.81119 -0.64099 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00006 -0.00013 -0.00006 ...
|
|
-0.64099 -2.54812 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00067 -0.00008 -0.00055 -0.00008 ...
|
|
0.00000 0.00000 0.68359 -0.00008 -0.00052 0.07384 -0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00008 0.68292 -0.00008 -0.00006 0.07421 -0.00006 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00052 -0.00008 0.68359 0.00009 -0.00006 0.07384 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07384 -0.00006 0.00009 1.65878 -0.00010 -0.00063 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00006 0.07421 -0.00006 -0.00010 1.65791 -0.00010 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00009 -0.00006 0.07384 -0.00063 -0.00010 1.65878 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00025 -0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14967 -0.00007 0.00001 -0.00007 ...
|
|
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.14958 0.00001 -0.00026 ...
|
|
-0.00013 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.15021 0.00001 ...
|
|
-0.00006 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00026 0.00001 0.14958 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.75067 -0.62105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00005 -0.00007 0.00005 ...
|
|
-0.62105 -2.53693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00001 -0.00055 0.00001 ...
|
|
0.00000 0.00000 0.65876 0.00004 -0.00015 0.06743 0.00012 0.00071 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00004 0.65821 0.00004 0.00012 0.06792 0.00012 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00015 0.00004 0.65876 0.00071 0.00012 0.06743 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.06743 0.00012 0.00071 1.65464 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00012 0.06792 0.00012 0.00007 1.65390 0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00071 0.00012 0.06743 -0.00004 0.00007 1.65464 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00010 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.14482 -0.00002 -0.00008 -0.00002 ...
|
|
0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.14479 0.00002 -0.00010 ...
|
|
-0.00007 -0.00055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.14536 0.00002 ...
|
|
0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00002 0.14479 ...
|
|
... only 12 components have been written...
|
|
Atom # 54 - Spin component 1
|
|
0.79497 1.56300 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 ...
|
|
1.56300 3.07380 0.00001 -0.00004 0.00001 0.00001 -0.00008 0.00001 0.00001 0.00001 0.00000 0.00001 ...
|
|
0.00000 0.00001 -0.27211 0.00002 -0.00003 -0.41148 0.00004 -0.00006 -0.00000 -0.00001 -0.00000 -0.00011 ...
|
|
-0.00002 -0.00004 0.00002 -0.27209 0.00002 0.00004 -0.41145 0.00004 -0.00011 -0.00000 -0.00001 -0.00000 ...
|
|
0.00000 0.00001 -0.00003 0.00002 -0.27211 -0.00006 0.00004 -0.41148 -0.00000 -0.00011 -0.00000 -0.00001 ...
|
|
0.00001 0.00001 -0.41148 0.00004 -0.00006 -0.56582 0.00007 -0.00011 -0.00000 -0.00002 -0.00000 -0.00020 ...
|
|
-0.00004 -0.00008 0.00004 -0.41145 0.00004 0.00007 -0.56578 0.00007 -0.00020 -0.00000 -0.00002 -0.00000 ...
|
|
0.00001 0.00001 -0.00006 0.00004 -0.41148 -0.00011 0.00007 -0.56582 -0.00000 -0.00020 -0.00000 -0.00002 ...
|
|
0.00000 0.00001 -0.00000 -0.00011 -0.00000 -0.00000 -0.00020 -0.00000 0.00132 0.00001 -0.00001 0.00001 ...
|
|
0.00001 0.00001 -0.00001 -0.00000 -0.00011 -0.00002 -0.00000 -0.00020 0.00001 0.00132 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00135 -0.00000 ...
|
|
0.00001 0.00001 -0.00011 -0.00000 -0.00001 -0.00020 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00132 ...
|
|
... only 12 components have been written...
|
|
Atom # 54 - Spin component 2
|
|
0.79523 1.56354 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 ...
|
|
1.56354 3.07489 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00000 0.00002 ...
|
|
0.00001 0.00001 -0.27248 0.00005 -0.00004 -0.41218 0.00008 -0.00008 0.00000 -0.00001 -0.00000 -0.00009 ...
|
|
-0.00001 -0.00002 0.00005 -0.27251 0.00005 0.00008 -0.41224 0.00008 -0.00009 0.00000 -0.00000 0.00000 ...
|
|
0.00001 0.00001 -0.00004 0.00005 -0.27248 -0.00008 0.00008 -0.41218 0.00000 -0.00009 -0.00000 -0.00001 ...
|
|
0.00001 0.00002 -0.41218 0.00008 -0.00008 -0.56714 0.00015 -0.00014 0.00000 -0.00001 -0.00000 -0.00017 ...
|
|
-0.00002 -0.00004 0.00008 -0.41224 0.00008 0.00015 -0.56725 0.00015 -0.00017 0.00000 -0.00001 0.00000 ...
|
|
0.00001 0.00002 -0.00008 0.00008 -0.41218 -0.00014 0.00015 -0.56714 0.00000 -0.00017 -0.00000 -0.00001 ...
|
|
0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 -0.00017 0.00000 0.00129 0.00001 -0.00001 0.00001 ...
|
|
0.00001 0.00002 -0.00001 0.00000 -0.00009 -0.00001 0.00000 -0.00017 0.00001 0.00129 -0.00000 -0.00001 ...
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00131 -0.00000 ...
|
|
0.00001 0.00002 -0.00009 0.00000 -0.00001 -0.00017 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00129 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.20381 -0.09881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00157 0.00101 -0.00160 0.00101 ...
|
|
-0.09881 0.04798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00166 -0.00062 0.00144 -0.00062 ...
|
|
0.00000 0.00000 1.02718 -0.00000 0.00070 -0.00512 -0.00007 -0.00037 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00000 1.02815 -0.00000 -0.00007 -0.00545 -0.00007 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00070 -0.00000 1.02718 -0.00037 -0.00007 -0.00512 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00512 -0.00007 -0.00037 0.00363 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00007 -0.00545 -0.00007 0.00004 0.00361 0.00004 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00037 -0.00007 -0.00512 0.00004 0.00004 0.00363 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00157 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.16808 -0.00158 -0.00201 -0.00158 ...
|
|
0.00101 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00158 0.17041 0.00147 0.00555 ...
|
|
-0.00160 0.00144 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00201 0.00147 0.09193 0.00147 ...
|
|
0.00101 -0.00062 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00158 0.00555 0.00147 0.17041 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.16574 -0.08431 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00279 0.00144 0.00292 0.00144 ...
|
|
-0.08431 0.04404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00267 -0.00069 -0.00067 -0.00069 ...
|
|
0.00000 0.00000 1.02010 0.00032 0.00100 -0.00263 -0.00016 -0.00044 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00032 1.02118 0.00032 -0.00016 -0.00294 -0.00016 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00100 0.00032 1.02010 -0.00044 -0.00016 -0.00263 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00263 -0.00016 -0.00044 0.00354 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00016 -0.00294 -0.00016 0.00005 0.00349 0.00005 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.00044 -0.00016 -0.00263 0.00005 0.00005 0.00354 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00279 0.00267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15631 -0.00193 0.00257 -0.00193 ...
|
|
0.00144 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00193 0.15533 -0.00192 0.00217 ...
|
|
0.00292 -0.00067 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00257 -0.00192 0.07775 -0.00192 ...
|
|
0.00144 -0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00193 0.00217 -0.00192 0.15533 ...
|
|
... only 12 components have been written...
|
|
Atom # 54 - Spin component 1
|
|
1.52446 -0.17068 0.00052 0.00176 0.00052 -0.00023 -0.00065 -0.00023 0.01569 0.00211 0.00086 0.00211 ...
|
|
-0.17068 0.02229 -0.00030 -0.00071 -0.00030 0.00010 0.00028 0.00010 -0.00269 0.00037 0.00006 0.00037 ...
|
|
0.00052 -0.00030 3.71993 -0.00411 -0.01581 -1.30333 0.00283 0.00935 0.00249 0.00384 0.00156 0.05082 ...
|
|
0.00176 -0.00071 -0.00411 3.70659 -0.00411 0.00281 -1.29732 0.00281 0.05199 -0.00127 0.00134 -0.00127 ...
|
|
0.00052 -0.00030 -0.01581 -0.00411 3.71993 0.00935 0.00283 -1.30333 0.00249 0.05082 0.00156 0.00384 ...
|
|
-0.00023 0.00010 -1.30333 0.00281 0.00935 0.45775 -0.00144 -0.00470 -0.00100 -0.00108 -0.00060 -0.01869 ...
|
|
-0.00065 0.00028 0.00283 -1.29732 0.00283 -0.00144 0.45514 -0.00144 -0.01905 0.00036 -0.00043 0.00036 ...
|
|
-0.00023 0.00010 0.00935 0.00281 -1.30333 -0.00470 -0.00144 0.45775 -0.00100 -0.01869 -0.00060 -0.00108 ...
|
|
0.01569 -0.00269 0.00249 0.05199 0.00249 -0.00100 -0.01905 -0.00100 0.03390 0.00231 0.00910 0.00231 ...
|
|
0.00211 0.00037 0.00384 -0.00127 0.05082 -0.00108 0.00036 -0.01869 0.00231 0.03470 -0.00282 -0.00149 ...
|
|
0.00086 0.00006 0.00156 0.00134 0.00156 -0.00060 -0.00043 -0.00060 0.00910 -0.00282 0.11583 -0.00282 ...
|
|
0.00211 0.00037 0.05082 -0.00127 0.00384 -0.01869 0.00036 -0.00108 0.00231 -0.00149 -0.00282 0.03470 ...
|
|
... only 12 components have been written...
|
|
Atom # 54 - Spin component 2
|
|
1.52459 -0.17013 0.00068 0.00062 0.00068 -0.00025 -0.00025 -0.00025 0.01562 0.00231 0.00074 0.00231 ...
|
|
-0.17013 0.02229 -0.00031 -0.00042 -0.00031 0.00009 0.00016 0.00009 -0.00274 0.00030 -0.00005 0.00030 ...
|
|
0.00068 -0.00031 3.77675 -0.00613 -0.01394 -1.32327 0.00315 0.00875 0.00117 0.00416 0.00001 0.04697 ...
|
|
0.00062 -0.00042 -0.00613 3.76569 -0.00613 0.00319 -1.31730 0.00319 0.04676 -0.00189 0.00641 -0.00189 ...
|
|
0.00068 -0.00031 -0.01394 -0.00613 3.77675 0.00875 0.00315 -1.32327 0.00117 0.04697 0.00001 0.00416 ...
|
|
-0.00025 0.00009 -1.32327 0.00319 0.00875 0.46461 -0.00145 -0.00452 -0.00064 -0.00129 -0.00018 -0.01810 ...
|
|
-0.00025 0.00016 0.00315 -1.31730 0.00315 -0.00145 0.46183 -0.00145 -0.01775 0.00044 -0.00205 0.00044 ...
|
|
-0.00025 0.00009 0.00875 0.00319 -1.32327 -0.00452 -0.00145 0.46461 -0.00064 -0.01810 -0.00018 -0.00129 ...
|
|
0.01562 -0.00274 0.00117 0.04676 0.00117 -0.00064 -0.01775 -0.00064 0.03036 0.00168 0.00945 0.00168 ...
|
|
0.00231 0.00030 0.00416 -0.00189 0.04697 -0.00129 0.00044 -0.01810 0.00168 0.03074 -0.00231 -0.00231 ...
|
|
0.00074 -0.00005 0.00001 0.00641 0.00001 -0.00018 -0.00205 -0.00018 0.00945 -0.00231 0.10867 -0.00231 ...
|
|
0.00231 0.00030 0.04697 -0.00189 0.00416 -0.01810 0.00044 -0.00129 0.00168 -0.00231 -0.00231 0.03074 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 1.2477E-09; max= 2.4128E-07
|
|
reduced coordinates (array xred) for 54 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.083333333333 0.083333333333 0.125000000000
|
|
0.250000000000 0.250000000000 0.375000000000
|
|
0.000000000000 0.000000000000 0.500000000000
|
|
0.083333333333 0.083333333333 0.625000000000
|
|
0.250000000000 0.250000000000 0.875000000000
|
|
0.000000000000 0.333333333333 0.000000000000
|
|
0.083333333333 0.416666666667 0.125000000000
|
|
0.250000000000 0.583333333333 0.375000000000
|
|
0.000000000000 0.333333333333 0.500000000000
|
|
0.083333333333 0.416666666667 0.625000000000
|
|
0.250000000000 0.583333333333 0.875000000000
|
|
0.000000000000 0.666666666667 0.000000000000
|
|
0.083333333333 0.750000000000 0.125000000000
|
|
0.250000000000 0.916666666667 0.375000000000
|
|
0.000000000000 0.666666666667 0.500000000000
|
|
0.083333333333 0.750000000000 0.625000000000
|
|
0.250000000000 0.916666666667 0.875000000000
|
|
0.333333333333 0.000000000000 0.000000000000
|
|
0.416666666667 0.083333333333 0.125000000000
|
|
0.583333333333 0.250000000000 0.375000000000
|
|
0.333333333333 0.000000000000 0.500000000000
|
|
0.416666666667 0.083333333333 0.625000000000
|
|
0.583333333333 0.250000000000 0.875000000000
|
|
0.333333333333 0.333333333333 0.000000000000
|
|
0.416666666667 0.416666666667 0.125000000000
|
|
0.583333333333 0.583333333333 0.375000000000
|
|
0.333333333333 0.333333333333 0.500000000000
|
|
0.416666666667 0.416666666667 0.625000000000
|
|
0.583333333333 0.583333333333 0.875000000000
|
|
0.333333333333 0.666666666667 0.000000000000
|
|
0.416666666667 0.750000000000 0.125000000000
|
|
0.583333333333 0.916666666667 0.375000000000
|
|
0.333333333333 0.666666666667 0.500000000000
|
|
0.416666666667 0.750000000000 0.625000000000
|
|
0.583333333333 0.916666666667 0.875000000000
|
|
0.666666666667 0.000000000000 0.000000000000
|
|
0.750000000000 0.083333333333 0.125000000000
|
|
0.916666666667 0.250000000000 0.375000000000
|
|
0.666666666667 0.000000000000 0.500000000000
|
|
0.750000000000 0.083333333333 0.625000000000
|
|
0.916666666667 0.250000000000 0.875000000000
|
|
0.666666666667 0.333333333333 0.000000000000
|
|
0.750000000000 0.416666666667 0.125000000000
|
|
0.916666666667 0.583333333333 0.375000000000
|
|
0.666666666667 0.333333333333 0.500000000000
|
|
0.750000000000 0.416666666667 0.625000000000
|
|
0.916666666667 0.583333333333 0.875000000000
|
|
0.666666666667 0.666666666667 0.000000000000
|
|
0.750000000000 0.750000000000 0.125000000000
|
|
0.916666666667 0.916666666667 0.375000000000
|
|
0.666666666667 0.666666666667 0.500000000000
|
|
0.750000000000 0.750000000000 0.625000000000
|
|
0.916666666667 0.916666666667 0.875000000000
|
|
rms dE/dt= 2.2672E-02; max dE/dt= 2.8792E-02; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.027240656483 -0.027240656483 0.028791666227
|
|
3 0.027240656483 0.027240656483 -0.028791666227
|
|
4 0.000000000000 -0.000000000000 0.000000000000
|
|
5 -0.027240656483 -0.027240656483 0.028791666227
|
|
6 0.027240656483 0.027240656483 -0.028791666227
|
|
7 -0.000000000000 -0.000000000000 0.000000000000
|
|
8 -0.027240656483 -0.027240656483 0.028791666227
|
|
9 0.027240656483 0.027240656483 -0.028791666227
|
|
10 0.000000000000 -0.000000000000 0.000000000000
|
|
11 -0.027240656483 -0.027240656483 0.028791666227
|
|
12 0.027240656483 0.027240656483 -0.028791666227
|
|
13 0.000000000000 -0.000000000000 -0.000000000000
|
|
14 -0.027240656483 -0.027240656483 0.028791666227
|
|
15 0.027240656483 0.027240656483 -0.028791666227
|
|
16 0.000000000000 -0.000000000000 -0.000000000000
|
|
17 -0.027240656483 -0.027240656483 0.028791666227
|
|
18 0.027240656483 0.027240656483 -0.028791666227
|
|
19 0.000000000000 -0.000000000000 0.000000000000
|
|
20 -0.027240656483 -0.027240656483 0.028791666227
|
|
21 0.027240656483 0.027240656483 -0.028791666227
|
|
22 0.000000000000 0.000000000000 0.000000000000
|
|
23 -0.027240656483 -0.027240656483 0.028791666227
|
|
24 0.027240656483 0.027240656483 -0.028791666227
|
|
25 -0.000000000000 -0.000000000000 0.000000000000
|
|
26 -0.027240656483 -0.027240656483 0.028791666227
|
|
27 0.027240656483 0.027240656483 -0.028791666227
|
|
28 0.000000000000 -0.000000000000 0.000000000000
|
|
29 -0.027240656483 -0.027240656483 0.028791666227
|
|
30 0.027240656483 0.027240656483 -0.028791666227
|
|
31 0.000000000000 -0.000000000000 0.000000000000
|
|
32 -0.027240656483 -0.027240656483 0.028791666227
|
|
33 0.027240656483 0.027240656483 -0.028791666227
|
|
34 -0.000000000000 0.000000000000 0.000000000000
|
|
35 -0.027240656483 -0.027240656483 0.028791666227
|
|
36 0.027240656483 0.027240656483 -0.028791666227
|
|
37 -0.000000000000 0.000000000000 0.000000000000
|
|
38 -0.027240656483 -0.027240656483 0.028791666227
|
|
39 0.027240656483 0.027240656483 -0.028791666227
|
|
40 -0.000000000000 -0.000000000000 0.000000000000
|
|
41 -0.027240656483 -0.027240656483 0.028791666227
|
|
42 0.027240656483 0.027240656483 -0.028791666227
|
|
43 -0.000000000000 -0.000000000000 0.000000000000
|
|
44 -0.027240656483 -0.027240656483 0.028791666227
|
|
45 0.027240656483 0.027240656483 -0.028791666227
|
|
46 0.000000000000 0.000000000000 0.000000000000
|
|
47 -0.027240656483 -0.027240656483 0.028791666227
|
|
48 0.027240656483 0.027240656483 -0.028791666227
|
|
49 -0.000000000000 0.000000000000 0.000000000000
|
|
50 -0.027240656483 -0.027240656483 0.028791666227
|
|
51 0.027240656483 0.027240656483 -0.028791666227
|
|
52 -0.000000000000 -0.000000000000 0.000000000000
|
|
53 -0.027240656483 -0.027240656483 0.028791666227
|
|
54 0.027240656483 0.027240656483 -0.028791666227
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35925516152845 1.35925516152845 1.35925516152845
|
|
3 4.07776548458534 4.07776548458534 4.07776548458534
|
|
4 2.71851032305689 2.71851032305689 0.00000000000000
|
|
5 4.07776548458534 4.07776548458534 1.35925516152845
|
|
6 6.79627580764223 6.79627580764223 4.07776548458534
|
|
7 2.71851032305689 0.00000000000000 2.71851032305689
|
|
8 4.07776548458534 1.35925516152845 4.07776548458534
|
|
9 6.79627580764223 4.07776548458534 6.79627580764223
|
|
10 5.43702064611378 2.71851032305689 2.71851032305689
|
|
11 6.79627580764223 4.07776548458534 4.07776548458534
|
|
12 9.51478613069912 6.79627580764223 6.79627580764223
|
|
13 5.43702064611379 0.00000000000000 5.43702064611379
|
|
14 6.79627580764223 1.35925516152845 6.79627580764223
|
|
15 9.51478613069912 4.07776548458534 9.51478613069912
|
|
16 8.15553096917068 2.71851032305689 5.43702064611379
|
|
17 9.51478613069912 4.07776548458534 6.79627580764223
|
|
18 12.23329645375601 6.79627580764223 9.51478613069912
|
|
19 0.00000000000000 2.71851032305689 2.71851032305689
|
|
20 1.35925516152845 4.07776548458534 4.07776548458534
|
|
21 4.07776548458534 6.79627580764223 6.79627580764223
|
|
22 2.71851032305689 5.43702064611378 2.71851032305689
|
|
23 4.07776548458534 6.79627580764223 4.07776548458534
|
|
24 6.79627580764223 9.51478613069912 6.79627580764223
|
|
25 2.71851032305689 2.71851032305689 5.43702064611378
|
|
26 4.07776548458534 4.07776548458534 6.79627580764224
|
|
27 6.79627580764223 6.79627580764223 9.51478613069911
|
|
28 5.43702064611378 5.43702064611378 5.43702064611378
|
|
29 6.79627580764223 6.79627580764223 6.79627580764224
|
|
30 9.51478613069912 9.51478613069912 9.51478613069911
|
|
31 5.43702064611379 2.71851032305689 8.15553096917067
|
|
32 6.79627580764223 4.07776548458534 9.51478613069912
|
|
33 9.51478613069912 6.79627580764223 12.23329645375601
|
|
34 8.15553096917068 5.43702064611378 8.15553096917067
|
|
35 9.51478613069912 6.79627580764223 9.51478613069912
|
|
36 12.23329645375601 9.51478613069912 12.23329645375601
|
|
37 0.00000000000000 5.43702064611379 5.43702064611379
|
|
38 1.35925516152845 6.79627580764223 6.79627580764223
|
|
39 4.07776548458534 9.51478613069912 9.51478613069912
|
|
40 2.71851032305689 8.15553096917068 5.43702064611379
|
|
41 4.07776548458534 9.51478613069912 6.79627580764223
|
|
42 6.79627580764223 12.23329645375601 9.51478613069912
|
|
43 2.71851032305689 5.43702064611379 8.15553096917067
|
|
44 4.07776548458534 6.79627580764223 9.51478613069912
|
|
45 6.79627580764223 9.51478613069912 12.23329645375601
|
|
46 5.43702064611378 8.15553096917068 8.15553096917067
|
|
47 6.79627580764223 9.51478613069912 9.51478613069912
|
|
48 9.51478613069912 12.23329645375601 12.23329645375601
|
|
49 5.43702064611379 5.43702064611379 10.87404129222757
|
|
50 6.79627580764223 6.79627580764223 12.23329645375601
|
|
51 9.51478613069912 9.51478613069912 14.95180677681291
|
|
52 8.15553096917068 8.15553096917068 10.87404129222757
|
|
53 9.51478613069912 9.51478613069912 12.23329645375601
|
|
54 12.23329645375601 12.23329645375601 14.95180677681291
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
3 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
5 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
6 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
7 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
8 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
9 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
10 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
11 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
12 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
13 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
14 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
15 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
16 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
17 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
18 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
19 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
20 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
21 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
22 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
23 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
24 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
25 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
26 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
27 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
28 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
29 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
30 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
31 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
32 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
33 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
34 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
35 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
36 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
37 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
38 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
39 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
40 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
41 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
42 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
43 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
44 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
45 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
46 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
47 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
48 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
49 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
50 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
51 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
52 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
53 -0.00140112522615 -0.00140112522615 0.00316865386562
|
|
54 0.00140112522615 0.00140112522615 -0.00316865386562
|
|
frms,max,avg= 1.7617334E-03 3.1686539E-03 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 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
3 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
4 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
5 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
6 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
7 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
8 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
9 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
10 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
11 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
12 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
13 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
14 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
15 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
16 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
17 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
18 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
19 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
20 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
21 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
22 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
23 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
24 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
25 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
26 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
27 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
28 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
29 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
30 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
31 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
32 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
33 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
34 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
35 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
36 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
37 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
38 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
39 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
40 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
41 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
42 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
43 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
44 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
45 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
46 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
47 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
48 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
49 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
50 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
51 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
52 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
53 -0.07204874991945 -0.07204874991945 0.16293871931220
|
|
54 0.07204874991945 0.07204874991945 -0.16293871931220
|
|
frms,max,avg= 9.0591968E-02 1.6293872E-01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.274480000000 10.274480000000 10.274480000000 bohr
|
|
= 5.437020646114 5.437020646114 5.437020646114 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.42274 Average Vxc (hartree)= -0.42697
|
|
Magnetization (Bohr magneton)= 2.80003460E+01
|
|
Total spin up = 2.48000173E+02 Total spin down = 2.19999827E+02
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband=256, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-1.23090 -1.23090 -1.22915 -1.22915 -1.22915 -1.22915 -1.22901 -1.22901
|
|
-1.22880 -1.22880 -1.22880 -1.22880 -1.22831 -1.22831 -1.22786 -1.22786
|
|
-1.22786 -1.22786 -0.50729 -0.50729 -0.50411 -0.50411 -0.50410 -0.50410
|
|
-0.50382 -0.50382 -0.50315 -0.50315 -0.50315 -0.50315 -0.50187 -0.50187
|
|
-0.50187 -0.50187 -0.48816 -0.48816 -0.48815 -0.48815 -0.48583 -0.48583
|
|
-0.47260 -0.47260 -0.47260 -0.47260 -0.47228 -0.47228 -0.46304 -0.46304
|
|
-0.45957 -0.45957 -0.45956 -0.45956 -0.43652 -0.43652 -0.33021 -0.33021
|
|
-0.33021 -0.33021 -0.32231 -0.32231 -0.32230 -0.32230 -0.32230 -0.32230
|
|
-0.32041 -0.32041 -0.32041 -0.32041 -0.31927 -0.31927 -0.31231 -0.31231
|
|
-0.30937 -0.30937 -0.30937 -0.30937 -0.30851 -0.30851 -0.30759 -0.30759
|
|
-0.30473 -0.30473 -0.29534 -0.29534 -0.29534 -0.29534 -0.29007 -0.29007
|
|
-0.28804 -0.28804 -0.28803 -0.28803 -0.27084 -0.27084 -0.27084 -0.27084
|
|
-0.26386 -0.26386 -0.26267 -0.26267 -0.26267 -0.26267 -0.26175 -0.26175
|
|
-0.26175 -0.26175 -0.25683 -0.25683 0.11469 0.11469 0.11469 0.11469
|
|
0.12783 0.12783 0.13584 0.13584 0.13784 0.13784 0.14385 0.14385
|
|
0.14496 0.14496 0.14496 0.14496 0.14850 0.14850 0.14851 0.14851
|
|
0.15010 0.15010 0.15683 0.15683 0.15683 0.15683 0.16012 0.16012
|
|
0.16032 0.16032 0.16032 0.16032 0.16261 0.16261 0.16261 0.16261
|
|
0.16562 0.16562 0.16679 0.16679 0.16679 0.16679 0.17102 0.17102
|
|
0.17102 0.17102 0.18012 0.18012 0.18471 0.18471 0.19360 0.19360
|
|
0.19360 0.19360 0.19881 0.19881 0.20692 0.20692 0.20692 0.20692
|
|
0.20743 0.20743 0.20744 0.20744 0.21697 0.21697 0.21698 0.21698
|
|
0.21846 0.21846 0.21913 0.21913 0.22214 0.22214 0.22214 0.22214
|
|
0.22670 0.22670 0.22670 0.22670 0.24260 0.24260 0.24260 0.24260
|
|
0.24327 0.24327 0.24327 0.24327 0.24416 0.24416 0.24800 0.24800
|
|
0.24817 0.24817 0.25358 0.25358 0.25456 0.25456 0.25533 0.25533
|
|
0.25641 0.25641 0.25641 0.25641 0.26399 0.26399 0.26399 0.26399
|
|
0.39608 0.39608 0.39608 0.39608 0.40247 0.40247 0.40247 0.40247
|
|
0.40347 0.40347 0.40809 0.40809 0.40809 0.40809 0.41267 0.41267
|
|
0.41316 0.41316 0.41363 0.41363 0.41673 0.41673 0.41673 0.41673
|
|
0.41922 0.41922 0.41922 0.41922 0.42257 0.42257 0.42257 0.42257
|
|
0.42290 0.42290 0.42290 0.42290 0.42645 0.42646 0.42814 0.42842
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.99999 0.99999
|
|
0.99913 0.99913 0.99913 0.99913 0.58155 0.58155 0.58140 0.58140
|
|
0.41923 0.41923 0.41906 0.41904 0.00060 0.00059 0.00002 0.00001
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband=256, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-1.20080 -1.20080 -1.19891 -1.19891 -1.19891 -1.19891 -1.19877 -1.19877
|
|
-1.19854 -1.19854 -1.19854 -1.19854 -1.19801 -1.19801 -1.19754 -1.19754
|
|
-1.19754 -1.19754 -0.50385 -0.50385 -0.50094 -0.50094 -0.50094 -0.50094
|
|
-0.50042 -0.50042 -0.50004 -0.50004 -0.50003 -0.50003 -0.49882 -0.49882
|
|
-0.49881 -0.49881 -0.48595 -0.48595 -0.48595 -0.48595 -0.48415 -0.48415
|
|
-0.47120 -0.47120 -0.47116 -0.47116 -0.47115 -0.47115 -0.46272 -0.46272
|
|
-0.45924 -0.45924 -0.45923 -0.45923 -0.43701 -0.43701 -0.30922 -0.30922
|
|
-0.30922 -0.30922 -0.30057 -0.30057 -0.30057 -0.30057 -0.29970 -0.29970
|
|
-0.29846 -0.29846 -0.29846 -0.29846 -0.29647 -0.29647 -0.29045 -0.29045
|
|
-0.28924 -0.28924 -0.28924 -0.28924 -0.28775 -0.28775 -0.28574 -0.28574
|
|
-0.28497 -0.28497 -0.27620 -0.27620 -0.27620 -0.27620 -0.27082 -0.27082
|
|
-0.26939 -0.26939 -0.26939 -0.26939 -0.25230 -0.25230 -0.25230 -0.25230
|
|
-0.24593 -0.24593 -0.24363 -0.24363 -0.24363 -0.24363 -0.24332 -0.24332
|
|
-0.24332 -0.24332 -0.23915 -0.23915 0.11822 0.11822 0.11822 0.11822
|
|
0.13182 0.13182 0.13911 0.13911 0.14092 0.14092 0.14727 0.14727
|
|
0.14895 0.14895 0.14895 0.14895 0.15210 0.15210 0.15210 0.15210
|
|
0.15399 0.15399 0.16128 0.16128 0.16128 0.16128 0.16344 0.16344
|
|
0.16344 0.16344 0.16366 0.16366 0.16676 0.16676 0.16676 0.16676
|
|
0.16897 0.16897 0.16949 0.16949 0.16949 0.16949 0.17696 0.17696
|
|
0.17696 0.17696 0.18415 0.18415 0.18823 0.18823 0.19715 0.19715
|
|
0.19715 0.19715 0.20289 0.20289 0.21007 0.21007 0.21007 0.21007
|
|
0.21080 0.21080 0.21080 0.21080 0.22091 0.22091 0.22091 0.22091
|
|
0.22369 0.22369 0.22385 0.22385 0.22736 0.22736 0.22736 0.22736
|
|
0.23055 0.23055 0.23055 0.23055 0.24443 0.24443 0.24443 0.24443
|
|
0.24787 0.24787 0.24787 0.24787 0.24929 0.24929 0.25184 0.25184
|
|
0.25331 0.25331 0.25614 0.25614 0.25917 0.25917 0.25961 0.25961
|
|
0.25961 0.25961 0.26173 0.26173 0.26709 0.26709 0.26709 0.26709
|
|
0.41781 0.41781 0.41781 0.41781 0.42824 0.42824 0.42988 0.42988
|
|
0.42988 0.42988 0.43822 0.43822 0.43957 0.43957 0.43957 0.43957
|
|
0.44465 0.44465 0.44542 0.44542 0.44734 0.44734 0.44734 0.44734
|
|
0.45094 0.45094 0.45094 0.45094 0.45128 0.45128 0.45128 0.45128
|
|
0.45254 0.45254 0.45254 0.45254 0.45343 0.45343 0.45666 0.45666
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
0.99995 0.99995 0.99995 0.99995 0.00002 0.00002 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 4.99907718705197E+02
|
|
Hartree energy = 2.32590840548209E+02
|
|
XC energy = -2.36009866337665E+02
|
|
Ewald energy = -1.38108095061848E+03
|
|
PspCore energy = 9.32917065406442E+01
|
|
Loc. psp. energy= -8.90997695860203E+02
|
|
Spherical terms = 1.83057606287051E+02
|
|
>>>>> Internal E= -1.49924064073525E+03
|
|
|
|
-kT*entropy = -2.74037493665074E-03
|
|
>>>>>>>>> Etotal= -1.49924338111019E+03
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -5.20931329489651E+01
|
|
Ewald energy = -1.38108095061848E+03
|
|
PspCore energy = 9.32917065406442E+01
|
|
Dble-C XC-energy= -1.61452768810535E+02
|
|
Spherical terms = 2.09491513830365E+00
|
|
>>>>> Internal E= -1.49924023069904E+03
|
|
|
|
-kT*entropy = -2.74037493665074E-03
|
|
>>>> Etotal (DC)= -1.49924297107397E+03
|
|
|
|
>Total energy in eV = -4.07964871429535E+04
|
|
>Total DC energy in eV = -4.07964759853008E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.85287794E-03 sigma(3 2)= -3.04602400E-05
|
|
sigma(2 2)= 8.85287794E-03 sigma(3 1)= -3.04602400E-05
|
|
sigma(3 3)= 8.78643141E-03 sigma(2 1)= -5.07101617E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5981E+02 GPa]
|
|
- sigma(1 1)= 2.60460617E+02 sigma(3 2)= -8.96171050E-01
|
|
- sigma(2 2)= 2.60460617E+02 sigma(3 1)= -8.96171050E-01
|
|
- sigma(3 3)= 2.58505693E+02 sigma(2 1)= -1.49194422E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 1
|
|
acell 1.0274480000E+01 1.0274480000E+01 1.0274480000E+01 Bohr
|
|
amu 2.38028900E+02 1.59994000E+01
|
|
bandpp 2
|
|
chksymbreak 0
|
|
diemac 1.00000000E+01
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal -1.4992429711E+03
|
|
fcart 9.9790633309E-20 1.7334097203E-19 -1.2045469465E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0035244984E-19 1.7233947300E-19 -1.2023485340E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0032899716E-19 1.7270684922E-19 -1.2030910795E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0052441161E-19 1.7251143477E-19 -1.2030910795E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0106998725E-19 1.7229977944E-19 -1.2065926915E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0087457281E-19 1.7249519389E-19 -1.2085468359E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0059079820E-19 1.7228469970E-19 -1.2018008010E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0019996931E-19 1.7267552859E-19 -1.2057090899E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0025474261E-19 1.7273030189E-19 -1.2013714618E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0054786428E-19 1.7243718022E-19 -1.2043026785E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0043794366E-19 1.7232725960E-19 -1.2012493278E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
9.9998261156E-20 1.7276694210E-19 -1.2036920083E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0002268796E-19 1.7288907613E-19 -1.2044248125E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0021810241E-19 1.7269366168E-19 -1.2024706680E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0048374392E-19 1.7251962069E-19 -1.2021958665E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0048374392E-19 1.7251962069E-19 -1.2080582998E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0009321388E-19 1.7291710668E-19 -1.2023007297E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
1.0028862832E-19 1.7272169224E-19 -1.2003465853E-19
|
|
-1.4011252262E-03 -1.4011252262E-03 3.1686538656E-03
|
|
1.4011252262E-03 1.4011252262E-03 -3.1686538656E-03
|
|
- fftalg 401
|
|
densfor_pred 6
|
|
istwfk 1
|
|
ixc 11
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptopt 0
|
|
maxnsym ***
|
|
P mkmem 1
|
|
natom 54
|
|
nband 256
|
|
ngfft 64 64 40
|
|
ngfftdg 64 64 48
|
|
nkpt 1
|
|
nline 6
|
|
- npband 8
|
|
- npfft 8
|
|
- npkpt 2
|
|
nspden 2
|
|
nsppol 2
|
|
nsym 72
|
|
ntypat 2
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.999994 0.999994 0.999994 0.999994
|
|
0.999128 0.999128 0.999127 0.999127 0.581551 0.581547
|
|
0.581404 0.581404 0.419234 0.419230 0.419063 0.419038
|
|
0.000596 0.000587 0.000020 0.000011
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999948 0.999948 0.999948 0.999948 0.000017 0.000017
|
|
0.000001 0.000001 0.000001 0.000001 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occopt 3
|
|
paral_kgb 1
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawmixdg 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
rprim 0.0000000000E+00 1.5000000000E+00 1.5000000000E+00
|
|
1.5000000000E+00 0.0000000000E+00 1.5000000000E+00
|
|
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
spinat 0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten 8.8528779374E-03 8.8528779374E-03 8.7864314119E-03
|
|
-3.0460239984E-05 -3.0460239984E-05 -5.0710161735E-05
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
|
-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
|
-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
|
-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.3333333 0.0000000 0.0000000 0.3333333 0.5000000
|
|
0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333 0.5000000
|
|
0.3333333 0.0000000 0.0000000 0.3333333 0.0000000 0.5000000
|
|
0.3333333 0.3333333 0.0000000 0.3333333 0.3333333 0.5000000
|
|
0.3333333 -0.3333333 0.0000000 0.3333333 -0.3333333 0.5000000
|
|
-0.3333333 0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000
|
|
-0.3333333 0.3333333 0.0000000 -0.3333333 0.3333333 0.5000000
|
|
-0.3333333 -0.3333333 0.0000000 -0.3333333 -0.3333333 0.5000000
|
|
toldfe 1.00000000E-05 Hartree
|
|
tsmear 5.00000000E-04 Hartree
|
|
typat 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2
|
|
2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1
|
|
2 2 1 2 2 1 2 2 1 2 2 1 2 2
|
|
useylm 1
|
|
wfoptalg 14
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3592551615E+00 1.3592551615E+00 1.3592551615E+00
|
|
4.0777654846E+00 4.0777654846E+00 4.0777654846E+00
|
|
2.7185103231E+00 2.7185103231E+00 0.0000000000E+00
|
|
4.0777654846E+00 4.0777654846E+00 1.3592551615E+00
|
|
6.7962758076E+00 6.7962758076E+00 4.0777654846E+00
|
|
2.7185103231E+00 0.0000000000E+00 2.7185103231E+00
|
|
4.0777654846E+00 1.3592551615E+00 4.0777654846E+00
|
|
6.7962758076E+00 4.0777654846E+00 6.7962758076E+00
|
|
5.4370206461E+00 2.7185103231E+00 2.7185103231E+00
|
|
6.7962758076E+00 4.0777654846E+00 4.0777654846E+00
|
|
9.5147861307E+00 6.7962758076E+00 6.7962758076E+00
|
|
5.4370206461E+00 0.0000000000E+00 5.4370206461E+00
|
|
6.7962758076E+00 1.3592551615E+00 6.7962758076E+00
|
|
9.5147861307E+00 4.0777654846E+00 9.5147861307E+00
|
|
8.1555309692E+00 2.7185103231E+00 5.4370206461E+00
|
|
9.5147861307E+00 4.0777654846E+00 6.7962758076E+00
|
|
1.2233296454E+01 6.7962758076E+00 9.5147861307E+00
|
|
0.0000000000E+00 2.7185103231E+00 2.7185103231E+00
|
|
1.3592551615E+00 4.0777654846E+00 4.0777654846E+00
|
|
4.0777654846E+00 6.7962758076E+00 6.7962758076E+00
|
|
2.7185103231E+00 5.4370206461E+00 2.7185103231E+00
|
|
4.0777654846E+00 6.7962758076E+00 4.0777654846E+00
|
|
6.7962758076E+00 9.5147861307E+00 6.7962758076E+00
|
|
2.7185103231E+00 2.7185103231E+00 5.4370206461E+00
|
|
4.0777654846E+00 4.0777654846E+00 6.7962758076E+00
|
|
6.7962758076E+00 6.7962758076E+00 9.5147861307E+00
|
|
5.4370206461E+00 5.4370206461E+00 5.4370206461E+00
|
|
6.7962758076E+00 6.7962758076E+00 6.7962758076E+00
|
|
9.5147861307E+00 9.5147861307E+00 9.5147861307E+00
|
|
5.4370206461E+00 2.7185103231E+00 8.1555309692E+00
|
|
6.7962758076E+00 4.0777654846E+00 9.5147861307E+00
|
|
9.5147861307E+00 6.7962758076E+00 1.2233296454E+01
|
|
8.1555309692E+00 5.4370206461E+00 8.1555309692E+00
|
|
9.5147861307E+00 6.7962758076E+00 9.5147861307E+00
|
|
1.2233296454E+01 9.5147861307E+00 1.2233296454E+01
|
|
0.0000000000E+00 5.4370206461E+00 5.4370206461E+00
|
|
1.3592551615E+00 6.7962758076E+00 6.7962758076E+00
|
|
4.0777654846E+00 9.5147861307E+00 9.5147861307E+00
|
|
2.7185103231E+00 8.1555309692E+00 5.4370206461E+00
|
|
4.0777654846E+00 9.5147861307E+00 6.7962758076E+00
|
|
6.7962758076E+00 1.2233296454E+01 9.5147861307E+00
|
|
2.7185103231E+00 5.4370206461E+00 8.1555309692E+00
|
|
4.0777654846E+00 6.7962758076E+00 9.5147861307E+00
|
|
6.7962758076E+00 9.5147861307E+00 1.2233296454E+01
|
|
5.4370206461E+00 8.1555309692E+00 8.1555309692E+00
|
|
6.7962758076E+00 9.5147861307E+00 9.5147861307E+00
|
|
9.5147861307E+00 1.2233296454E+01 1.2233296454E+01
|
|
5.4370206461E+00 5.4370206461E+00 1.0874041292E+01
|
|
6.7962758076E+00 6.7962758076E+00 1.2233296454E+01
|
|
9.5147861307E+00 9.5147861307E+00 1.4951806777E+01
|
|
8.1555309692E+00 8.1555309692E+00 1.0874041292E+01
|
|
9.5147861307E+00 9.5147861307E+00 1.2233296454E+01
|
|
1.2233296454E+01 1.2233296454E+01 1.4951806777E+01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5686200000E+00 2.5686200000E+00 2.5686200000E+00
|
|
7.7058600000E+00 7.7058600000E+00 7.7058600000E+00
|
|
5.1372400000E+00 5.1372400000E+00 0.0000000000E+00
|
|
7.7058600000E+00 7.7058600000E+00 2.5686200000E+00
|
|
1.2843100000E+01 1.2843100000E+01 7.7058600000E+00
|
|
5.1372400000E+00 0.0000000000E+00 5.1372400000E+00
|
|
7.7058600000E+00 2.5686200000E+00 7.7058600000E+00
|
|
1.2843100000E+01 7.7058600000E+00 1.2843100000E+01
|
|
1.0274480000E+01 5.1372400000E+00 5.1372400000E+00
|
|
1.2843100000E+01 7.7058600000E+00 7.7058600000E+00
|
|
1.7980340000E+01 1.2843100000E+01 1.2843100000E+01
|
|
1.0274480000E+01 0.0000000000E+00 1.0274480000E+01
|
|
1.2843100000E+01 2.5686200000E+00 1.2843100000E+01
|
|
1.7980340000E+01 7.7058600000E+00 1.7980340000E+01
|
|
1.5411720000E+01 5.1372400000E+00 1.0274480000E+01
|
|
1.7980340000E+01 7.7058600000E+00 1.2843100000E+01
|
|
2.3117580000E+01 1.2843100000E+01 1.7980340000E+01
|
|
0.0000000000E+00 5.1372400000E+00 5.1372400000E+00
|
|
2.5686200000E+00 7.7058600000E+00 7.7058600000E+00
|
|
7.7058600000E+00 1.2843100000E+01 1.2843100000E+01
|
|
5.1372400000E+00 1.0274480000E+01 5.1372400000E+00
|
|
7.7058600000E+00 1.2843100000E+01 7.7058600000E+00
|
|
1.2843100000E+01 1.7980340000E+01 1.2843100000E+01
|
|
5.1372400000E+00 5.1372400000E+00 1.0274480000E+01
|
|
7.7058600000E+00 7.7058600000E+00 1.2843100000E+01
|
|
1.2843100000E+01 1.2843100000E+01 1.7980340000E+01
|
|
1.0274480000E+01 1.0274480000E+01 1.0274480000E+01
|
|
1.2843100000E+01 1.2843100000E+01 1.2843100000E+01
|
|
1.7980340000E+01 1.7980340000E+01 1.7980340000E+01
|
|
1.0274480000E+01 5.1372400000E+00 1.5411720000E+01
|
|
1.2843100000E+01 7.7058600000E+00 1.7980340000E+01
|
|
1.7980340000E+01 1.2843100000E+01 2.3117580000E+01
|
|
1.5411720000E+01 1.0274480000E+01 1.5411720000E+01
|
|
1.7980340000E+01 1.2843100000E+01 1.7980340000E+01
|
|
2.3117580000E+01 1.7980340000E+01 2.3117580000E+01
|
|
0.0000000000E+00 1.0274480000E+01 1.0274480000E+01
|
|
2.5686200000E+00 1.2843100000E+01 1.2843100000E+01
|
|
7.7058600000E+00 1.7980340000E+01 1.7980340000E+01
|
|
5.1372400000E+00 1.5411720000E+01 1.0274480000E+01
|
|
7.7058600000E+00 1.7980340000E+01 1.2843100000E+01
|
|
1.2843100000E+01 2.3117580000E+01 1.7980340000E+01
|
|
5.1372400000E+00 1.0274480000E+01 1.5411720000E+01
|
|
7.7058600000E+00 1.2843100000E+01 1.7980340000E+01
|
|
1.2843100000E+01 1.7980340000E+01 2.3117580000E+01
|
|
1.0274480000E+01 1.5411720000E+01 1.5411720000E+01
|
|
1.2843100000E+01 1.7980340000E+01 1.7980340000E+01
|
|
1.7980340000E+01 2.3117580000E+01 2.3117580000E+01
|
|
1.0274480000E+01 1.0274480000E+01 2.0548960000E+01
|
|
1.2843100000E+01 1.2843100000E+01 2.3117580000E+01
|
|
1.7980340000E+01 1.7980340000E+01 2.8254820000E+01
|
|
1.5411720000E+01 1.5411720000E+01 2.0548960000E+01
|
|
1.7980340000E+01 1.7980340000E+01 2.3117580000E+01
|
|
2.3117580000E+01 2.3117580000E+01 2.8254820000E+01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.3333333333E-02 8.3333333333E-02 1.2500000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 3.7500000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
|
|
8.3333333333E-02 8.3333333333E-02 6.2500000000E-01
|
|
2.5000000000E-01 2.5000000000E-01 8.7500000000E-01
|
|
0.0000000000E+00 3.3333333333E-01 0.0000000000E+00
|
|
8.3333333333E-02 4.1666666667E-01 1.2500000000E-01
|
|
2.5000000000E-01 5.8333333333E-01 3.7500000000E-01
|
|
0.0000000000E+00 3.3333333333E-01 5.0000000000E-01
|
|
8.3333333333E-02 4.1666666667E-01 6.2500000000E-01
|
|
2.5000000000E-01 5.8333333333E-01 8.7500000000E-01
|
|
0.0000000000E+00 6.6666666667E-01 0.0000000000E+00
|
|
8.3333333333E-02 7.5000000000E-01 1.2500000000E-01
|
|
2.5000000000E-01 9.1666666667E-01 3.7500000000E-01
|
|
5.5511151231E-17 6.6666666667E-01 5.0000000000E-01
|
|
8.3333333333E-02 7.5000000000E-01 6.2500000000E-01
|
|
2.5000000000E-01 9.1666666667E-01 8.7500000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
|
|
4.1666666667E-01 8.3333333333E-02 1.2500000000E-01
|
|
5.8333333333E-01 2.5000000000E-01 3.7500000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.1666666667E-01 8.3333333333E-02 6.2500000000E-01
|
|
5.8333333333E-01 2.5000000000E-01 8.7500000000E-01
|
|
3.3333333333E-01 3.3333333333E-01 0.0000000000E+00
|
|
4.1666666667E-01 4.1666666667E-01 1.2500000000E-01
|
|
5.8333333333E-01 5.8333333333E-01 3.7500000000E-01
|
|
3.3333333333E-01 3.3333333333E-01 5.0000000000E-01
|
|
4.1666666667E-01 4.1666666667E-01 6.2500000000E-01
|
|
5.8333333333E-01 5.8333333333E-01 8.7500000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
|
|
4.1666666667E-01 7.5000000000E-01 1.2500000000E-01
|
|
5.8333333333E-01 9.1666666667E-01 3.7500000000E-01
|
|
3.3333333333E-01 6.6666666667E-01 5.0000000000E-01
|
|
4.1666666667E-01 7.5000000000E-01 6.2500000000E-01
|
|
5.8333333333E-01 9.1666666667E-01 8.7500000000E-01
|
|
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.5000000000E-01 8.3333333333E-02 1.2500000000E-01
|
|
9.1666666667E-01 2.5000000000E-01 3.7500000000E-01
|
|
6.6666666667E-01 5.5511151231E-17 5.0000000000E-01
|
|
7.5000000000E-01 8.3333333333E-02 6.2500000000E-01
|
|
9.1666666667E-01 2.5000000000E-01 8.7500000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 0.0000000000E+00
|
|
7.5000000000E-01 4.1666666667E-01 1.2500000000E-01
|
|
9.1666666667E-01 5.8333333333E-01 3.7500000000E-01
|
|
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
|
|
7.5000000000E-01 4.1666666667E-01 6.2500000000E-01
|
|
9.1666666667E-01 5.8333333333E-01 8.7500000000E-01
|
|
6.6666666667E-01 6.6666666667E-01 0.0000000000E+00
|
|
7.5000000000E-01 7.5000000000E-01 1.2500000000E-01
|
|
9.1666666667E-01 9.1666666667E-01 3.7500000000E-01
|
|
6.6666666667E-01 6.6666666667E-01 5.0000000000E-01
|
|
7.5000000000E-01 7.5000000000E-01 6.2500000000E-01
|
|
9.1666666667E-01 9.1666666667E-01 8.7500000000E-01
|
|
znucl 92.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] 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.
|
|
-
|
|
- [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).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
-
|
|
- [3] 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.Xue, 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/about/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [4] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment : the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [5] A brief introduction to the ABINIT software package.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 45.6 wall= 47.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5857.6 wall= 6088.4
|