mirror of https://github.com/abinit/abinit.git
9107 lines
534 KiB
Plaintext
9107 lines
534 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 15h32 )
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- input file -> t03.in
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- output file -> t03.out
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- root for input files -> TMP/t03_input
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- root for output files -> TMP/t03_output
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- inpspheads : Reading pseudopotential header in XML form from PSEUDO/Ba.LDA_PW-JTH.xml
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- inpspheads : Reading pseudopotential header in XML form from PSEUDO/Ti.LDA_PW-JTH.xml
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- inpspheads : Reading pseudopotential header in XML form from PSEUDO/O.LDA_PW-JTH.xml
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DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 60 mpssoang = 3 mqgrid = 3229
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natom = 29 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 3
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occopt = 1 xclevel = 1
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- mband = 128 mffmem = 1 mkmem = 1
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mpw = 1416 nfft = 24000 nkpt = 16
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Pmy_natom= 2
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 72 nfftf = 41472
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================================================================================
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P This job should need less than 44.293 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 88.502 Mbytes ; DEN or POT disk file : 0.318 Mbytes.
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================================================================================
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DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2 (RF).
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intxc = 0 iscf = 7 lmnmax = 18 lnmax = 6
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mgfft = 60 mpssoang = 3 mqgrid = 3001 natom = 29
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nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 8 n1xccc = 1 ntypat = 3 occopt = 1
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xclevel = 1
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- mband = 128 mffmem = 1 mkmem = 2
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- mkqmem = 2 mk1mem = 2 mpw = 2826
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nfft = 48000 nkpt = 64
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Pmy_natom= 1
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================================================================================
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P This job should need less than 177.859 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 353.252 Mbytes ; DEN or POT disk file : 0.368 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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- iomode1 1
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- iomode2 0
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acell 2.2676713595E+01 1.5117809063E+01 7.5589045315E+00 Bohr
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amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
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autoparal 1
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bandpp1 2
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bandpp2 1
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chksymbreak 0
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diemac 3.00000000E+01
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ecut 8.00000000E+00 Hartree
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- fftalg1 401
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- fftalg2 112
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getwfk1 0
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getwfk2 1
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densfor_pred1 6
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densfor_pred2 2
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iscf1 17
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iscf2 7
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ixc -1012
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jdtset 1 2
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kpt1 6.25000000E-02 6.25000000E-02 5.00000000E-01
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1.87500000E-01 6.25000000E-02 5.00000000E-01
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3.12500000E-01 6.25000000E-02 5.00000000E-01
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4.37500000E-01 6.25000000E-02 5.00000000E-01
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6.25000000E-02 1.87500000E-01 5.00000000E-01
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1.87500000E-01 1.87500000E-01 5.00000000E-01
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3.12500000E-01 1.87500000E-01 5.00000000E-01
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4.37500000E-01 1.87500000E-01 5.00000000E-01
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6.25000000E-02 3.12500000E-01 5.00000000E-01
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1.87500000E-01 3.12500000E-01 5.00000000E-01
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3.12500000E-01 3.12500000E-01 5.00000000E-01
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4.37500000E-01 3.12500000E-01 5.00000000E-01
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6.25000000E-02 4.37500000E-01 5.00000000E-01
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1.87500000E-01 4.37500000E-01 5.00000000E-01
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3.12500000E-01 4.37500000E-01 5.00000000E-01
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4.37500000E-01 4.37500000E-01 5.00000000E-01
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kpt2 6.25000000E-02 6.25000000E-02 5.00000000E-01
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1.87500000E-01 6.25000000E-02 5.00000000E-01
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3.12500000E-01 6.25000000E-02 5.00000000E-01
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4.37500000E-01 6.25000000E-02 5.00000000E-01
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-4.37500000E-01 6.25000000E-02 5.00000000E-01
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-3.12500000E-01 6.25000000E-02 5.00000000E-01
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-1.87500000E-01 6.25000000E-02 5.00000000E-01
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-6.25000000E-02 6.25000000E-02 5.00000000E-01
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6.25000000E-02 1.87500000E-01 5.00000000E-01
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1.87500000E-01 1.87500000E-01 5.00000000E-01
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3.12500000E-01 1.87500000E-01 5.00000000E-01
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4.37500000E-01 1.87500000E-01 5.00000000E-01
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-4.37500000E-01 1.87500000E-01 5.00000000E-01
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-3.12500000E-01 1.87500000E-01 5.00000000E-01
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-1.87500000E-01 1.87500000E-01 5.00000000E-01
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-6.25000000E-02 1.87500000E-01 5.00000000E-01
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6.25000000E-02 3.12500000E-01 5.00000000E-01
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1.87500000E-01 3.12500000E-01 5.00000000E-01
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3.12500000E-01 3.12500000E-01 5.00000000E-01
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4.37500000E-01 3.12500000E-01 5.00000000E-01
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-4.37500000E-01 3.12500000E-01 5.00000000E-01
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-3.12500000E-01 3.12500000E-01 5.00000000E-01
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-1.87500000E-01 3.12500000E-01 5.00000000E-01
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-6.25000000E-02 3.12500000E-01 5.00000000E-01
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6.25000000E-02 4.37500000E-01 5.00000000E-01
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1.87500000E-01 4.37500000E-01 5.00000000E-01
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3.12500000E-01 4.37500000E-01 5.00000000E-01
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4.37500000E-01 4.37500000E-01 5.00000000E-01
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-4.37500000E-01 4.37500000E-01 5.00000000E-01
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-3.12500000E-01 4.37500000E-01 5.00000000E-01
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-1.87500000E-01 4.37500000E-01 5.00000000E-01
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-6.25000000E-02 4.37500000E-01 5.00000000E-01
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6.25000000E-02 -4.37500000E-01 5.00000000E-01
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1.87500000E-01 -4.37500000E-01 5.00000000E-01
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3.12500000E-01 -4.37500000E-01 5.00000000E-01
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4.37500000E-01 -4.37500000E-01 5.00000000E-01
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-4.37500000E-01 -4.37500000E-01 5.00000000E-01
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-3.12500000E-01 -4.37500000E-01 5.00000000E-01
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-1.87500000E-01 -4.37500000E-01 5.00000000E-01
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-6.25000000E-02 -4.37500000E-01 5.00000000E-01
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6.25000000E-02 -3.12500000E-01 5.00000000E-01
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1.87500000E-01 -3.12500000E-01 5.00000000E-01
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3.12500000E-01 -3.12500000E-01 5.00000000E-01
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4.37500000E-01 -3.12500000E-01 5.00000000E-01
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-4.37500000E-01 -3.12500000E-01 5.00000000E-01
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-3.12500000E-01 -3.12500000E-01 5.00000000E-01
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-1.87500000E-01 -3.12500000E-01 5.00000000E-01
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-6.25000000E-02 -3.12500000E-01 5.00000000E-01
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6.25000000E-02 -1.87500000E-01 5.00000000E-01
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1.87500000E-01 -1.87500000E-01 5.00000000E-01
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outvar_i_n : Printing only first 50 k-points.
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kptopt1 1
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kptopt2 3
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kptrlatt 8 0 0 0 8 0 0 0 1
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kptrlen 7.55890453E+00
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P mkmem1 1
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P mkmem2 2
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P mkqmem1 1
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P mkqmem2 2
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P mk1mem1 1
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P mk1mem2 2
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natom 29
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nband1 128
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nband2 128
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nbdbuf 11
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ndtset 2
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ngfft 60 40 20
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ngfftdg1 72 48 24
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ngfftdg2 72 45 24
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nkpt1 16
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nkpt2 64
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- npfft1 2
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- npfft2 1
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- npkpt1 16
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- npkpt2 1
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nqpt1 0
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nqpt2 1
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nstep 50
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nsym 8
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ntypat 3
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occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver1 0
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optdriver2 1
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paral_kgb1 1
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paral_kgb2 0
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pawecutdg 1.00000000E+01 Hartree
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pawmixdg1 1
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pawmixdg2 0
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prtden 0
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prteig 0
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prtwf1 1
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prtwf2 0
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qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
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qpt2 0.00000000E+00 3.75000000E-01 0.00000000E+00
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rfdir1 0 0 0
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rfdir2 0 0 1
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rfphon1 0
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rfphon2 1
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 47
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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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tnons 0.0000000 0.0000000 0.0000000 0.3333333 0.5000000 0.0000000
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0.3333333 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.0000000 0.3333333 0.0000000 0.0000000
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toldfe1 0.00000000E+00 Hartree
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toldfe2 1.00000000E-08 Hartree
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tolwfr1 1.00000000E-12
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tolwfr2 0.00000000E+00
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typat 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3
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1 2 3 3 3 1 2 3 3
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useylm 1
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wfoptalg1 14
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wfoptalg2 10
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wtk1 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
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0.06250 0.06250 0.06250 0.06250
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wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
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0.01563 0.01563
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outvars : Printing only first 50 k-points.
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.0000000000E+00 2.0000000000E+00 2.0000000000E+00
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2.0000000000E+00 2.0000000000E+00 0.0000000000E+00
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2.0000000000E+00 0.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 2.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
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2.0000000000E+00 6.0000000000E+00 2.0000000000E+00
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2.0000000000E+00 6.0000000000E+00 0.0000000000E+00
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2.0000000000E+00 4.0000000000E+00 2.0000000000E+00
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0.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
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4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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6.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
6.0000000000E+00 2.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
6.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 4.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 2.0000000000E+00 2.0000000000E+00
|
|
1.0000000000E+01 2.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 0.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 6.0000000000E+00 2.0000000000E+00
|
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1.0000000000E+01 6.0000000000E+00 0.0000000000E+00
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|
1.0000000000E+01 4.0000000000E+00 2.0000000000E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
3.7794522658E+00 3.7794522658E+00 3.7794522658E+00
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|
3.7794522658E+00 3.7794522658E+00 0.0000000000E+00
|
|
3.7794522658E+00 0.0000000000E+00 3.7794522658E+00
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|
0.0000000000E+00 3.7794522658E+00 3.7794522658E+00
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|
0.0000000000E+00 7.5589045315E+00 0.0000000000E+00
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3.7794522658E+00 1.1338356797E+01 3.7794522658E+00
|
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3.7794522658E+00 1.1338356797E+01 0.0000000000E+00
|
|
3.7794522658E+00 7.5589045315E+00 3.7794522658E+00
|
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0.0000000000E+00 1.1338356797E+01 3.7794522658E+00
|
|
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
|
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1.1338356797E+01 3.7794522658E+00 3.7794522658E+00
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1.1338356797E+01 3.7794522658E+00 0.0000000000E+00
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1.1338356797E+01 0.0000000000E+00 3.7794522658E+00
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7.5589045315E+00 3.7794522658E+00 3.7794522658E+00
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7.5589045315E+00 7.5589045315E+00 0.0000000000E+00
|
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1.1338356797E+01 1.1338356797E+01 3.7794522658E+00
|
|
1.1338356797E+01 1.1338356797E+01 0.0000000000E+00
|
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1.1338356797E+01 7.5589045315E+00 3.7794522658E+00
|
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7.5589045315E+00 1.1338356797E+01 3.7794522658E+00
|
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1.5117809063E+01 0.0000000000E+00 0.0000000000E+00
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1.8897261329E+01 3.7794522658E+00 3.7794522658E+00
|
|
1.8897261329E+01 3.7794522658E+00 0.0000000000E+00
|
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1.8897261329E+01 0.0000000000E+00 3.7794522658E+00
|
|
1.5117809063E+01 3.7794522658E+00 3.7794522658E+00
|
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1.5117809063E+01 7.5589045315E+00 0.0000000000E+00
|
|
1.8897261329E+01 1.1338356797E+01 3.7794522658E+00
|
|
1.8897261329E+01 1.1338356797E+01 0.0000000000E+00
|
|
1.8897261329E+01 7.5589045315E+00 3.7794522658E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6666666667E-01 2.5000000000E-01 5.0000000000E-01
|
|
1.6666666667E-01 2.5000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 0.0000000000E+00 5.0000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 7.5000000000E-01 5.0000000000E-01
|
|
1.6666666667E-01 7.5000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
3.3333333333E-01 2.5000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 5.0000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 7.5000000000E-01 5.0000000000E-01
|
|
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.3333333333E-01 2.5000000000E-01 5.0000000000E-01
|
|
8.3333333333E-01 2.5000000000E-01 0.0000000000E+00
|
|
8.3333333333E-01 0.0000000000E+00 5.0000000000E-01
|
|
6.6666666667E-01 2.5000000000E-01 5.0000000000E-01
|
|
6.6666666667E-01 5.0000000000E-01 0.0000000000E+00
|
|
8.3333333333E-01 7.5000000000E-01 5.0000000000E-01
|
|
8.3333333333E-01 7.5000000000E-01 0.0000000000E+00
|
|
8.3333333333E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 56.00000 22.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- nproc = 32
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.1178091 0.0000000 G(2)= 0.0000000 0.0661472 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
|
|
Unit cell volume ucvol= 2.5913605E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 40 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.07807
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 48 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.23042
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 12.436968 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is PSEUDO/Ba.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file PSEUDO/Ba.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from PSEUDO/Ba.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.31518568
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.15658E-03 BB= 0.87685E-02
|
|
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
|
|
Radius for shape functions = 2.01210979
|
|
mmax= 1500
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1341 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is PSEUDO/Ti.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file PSEUDO/Ti.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from PSEUDO/Ti.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.30000000
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 899 , AA= 0.64047E-03 BB= 0.14090E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = 2.02598965
|
|
mmax= 899
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 735 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 3 psp file is PSEUDO/O.LDA_PW-JTH.xml
|
|
- pspatm: opening atomic psp file PSEUDO/O.LDA_PW-JTH.xml
|
|
- pspatm : Reading pseudopotential header in XML form from PSEUDO/O.LDA_PW-JTH.xml
|
|
Pseudopotential format is: paw10
|
|
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
|
|
Spheres core radius: rc_sph= 1.41465230
|
|
1 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , 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 = 1.20231231
|
|
mmax= 2001
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 1
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 1
|
|
Radial grid used for pseudo valence density is grid 1
|
|
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
|
|
Compensation charge density is not taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.36968617E+05 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1404.500 1404.485
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -780.30061636309 -7.803E+02 3.655E-04 5.551E+01
|
|
ETOT 2 -779.46538834658 8.352E-01 5.879E-05 3.007E+01
|
|
ETOT 3 -779.28629557463 1.791E-01 8.300E-04 1.008E+01
|
|
ETOT 4 -779.06997082216 2.163E-01 4.795E-05 3.510E-01
|
|
ETOT 5 -779.05925843212 1.071E-02 1.437E-04 6.636E-02
|
|
ETOT 6 -779.05801425571 1.244E-03 9.414E-04 3.845E-02
|
|
ETOT 7 -779.05817185770 -1.576E-04 2.338E-04 6.717E-03
|
|
ETOT 8 -779.05976001920 -1.588E-03 9.536E-06 2.787E-03
|
|
ETOT 9 -779.05977727549 -1.726E-05 3.614E-06 3.505E-04
|
|
ETOT 10 -779.05978834726 -1.107E-05 1.028E-06 5.110E-03
|
|
ETOT 11 -779.05980806431 -1.972E-05 2.757E-07 9.134E-04
|
|
ETOT 12 -779.05980826313 -1.988E-07 3.140E-07 4.441E-04
|
|
ETOT 13 -779.05978426487 2.400E-05 6.903E-07 1.311E-04
|
|
ETOT 14 -779.05979949916 -1.523E-05 1.560E-08 1.163E-04
|
|
ETOT 15 -779.05979172519 7.774E-06 3.194E-07 8.136E-06
|
|
ETOT 16 -779.05979669615 -4.971E-06 7.693E-09 2.233E-06
|
|
ETOT 17 -779.05979675490 -5.875E-08 1.913E-09 7.007E-07
|
|
ETOT 18 -779.05979668692 6.798E-08 7.552E-09 6.118E-07
|
|
ETOT 19 -779.05979677043 -8.351E-08 5.115E-10 3.183E-07
|
|
ETOT 20 -779.05979672650 4.393E-08 2.322E-09 2.220E-07
|
|
ETOT 21 -779.05979677419 -4.770E-08 7.929E-11 1.216E-07
|
|
ETOT 22 -779.05979677830 -4.105E-09 4.926E-12 5.139E-08
|
|
ETOT 23 -779.05979677806 2.389E-10 1.002E-11 2.692E-08
|
|
ETOT 24 -779.05979677598 2.077E-09 1.007E-10 3.006E-08
|
|
ETOT 25 -779.05979677792 -1.942E-09 1.156E-11 8.417E-09
|
|
ETOT 26 -779.05979677777 1.493E-10 1.222E-11 2.324E-09
|
|
ETOT 27 -779.05979677782 -4.889E-11 9.992E-13 1.005E-09
|
|
|
|
At SCF step 27 max residual= 9.99E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.09467930E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.15212462E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.82536451E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.31519 6.64599678
|
|
2 2.30000 10.38995647
|
|
3 1.41465 4.50496018
|
|
4 1.41465 4.55963966
|
|
5 1.41465 4.55931907
|
|
6 2.31519 6.64599678
|
|
7 2.30000 10.39316449
|
|
8 1.41465 4.50523840
|
|
9 1.41465 4.55963966
|
|
10 1.41465 4.55667993
|
|
11 2.31519 6.64599678
|
|
12 2.30000 10.38696274
|
|
13 1.41465 4.50433532
|
|
14 1.41465 4.55600820
|
|
15 1.41465 4.55931907
|
|
16 2.31519 6.64599678
|
|
17 2.30000 10.32283744
|
|
18 1.41465 4.49688266
|
|
19 1.41465 4.55600820
|
|
20 1.41465 4.55667993
|
|
21 2.31519 6.64971675
|
|
22 2.30000 10.38696274
|
|
23 1.41465 4.50433532
|
|
24 1.41465 4.55600820
|
|
25 1.41465 4.55844472
|
|
26 2.31519 6.64971675
|
|
27 2.30000 10.32283744
|
|
28 1.41465 4.49688266
|
|
29 1.41465 4.55600820
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 20.429725023801399
|
|
Compensation charge over fine fft grid = 20.427892404030928
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.49112 0.07394 -0.00002 0.00000 -0.00007 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 ...
|
|
0.07394 0.01058 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00002 -0.00000 -0.15142 0.00000 0.00001 -0.00496 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15137 0.00000 0.00000 -0.00506 0.00000 0.00000 -0.00000 0.00000 -0.00002 ...
|
|
-0.00007 -0.00001 0.00001 0.00000 -0.15142 0.00000 0.00000 -0.00496 -0.00000 0.00000 0.00001 0.00000 ...
|
|
-0.00000 -0.00000 -0.00496 0.00000 0.00000 -1.12836 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 -1.12846 0.00000 0.00000 -0.00000 0.00000 -0.00001 ...
|
|
-0.00001 -0.00001 0.00000 0.00000 -0.00496 0.00001 0.00000 -1.12836 -0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.02886 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.02885 0.00000 0.00000 ...
|
|
0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.02888 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.02885 ...
|
|
... only 12 components have been written...
|
|
Atom # 29
|
|
0.62441 -1.84375 0.00001 0.00000 0.00003 -0.00007 0.00000 -0.00019
|
|
-1.84375 5.51645 -0.00003 0.00000 -0.00008 0.00018 0.00000 0.00058
|
|
0.00001 -0.00003 -0.34109 0.00000 0.00003 1.08636 0.00000 -0.00015
|
|
0.00000 0.00000 0.00000 -0.33971 0.00000 0.00000 1.07933 0.00000
|
|
0.00003 -0.00008 0.00003 0.00000 -0.34009 -0.00015 0.00000 1.08141
|
|
-0.00007 0.00018 1.08636 0.00000 -0.00015 -0.98917 0.00000 0.00080
|
|
0.00000 0.00000 0.00000 1.07933 0.00000 0.00000 -0.95483 0.00000
|
|
-0.00019 0.00058 -0.00015 0.00000 1.08141 0.00080 0.00000 -0.96559
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
2.05078 -0.05093 0.00033 0.00000 0.00112 -0.00003 0.00000 -0.00009 0.00065 0.00000 0.01310 0.00000 ...
|
|
-0.05093 0.11469 -0.00043 0.00000 -0.00143 0.00002 0.00000 0.00004 -0.00045 0.00000 -0.01228 0.00000 ...
|
|
0.00033 -0.00043 2.05796 0.00000 -0.00046 -0.00750 0.00000 0.00005 -0.00218 0.00000 0.00068 0.00000 ...
|
|
0.00000 0.00000 0.00000 2.01854 0.00000 0.00000 -0.00729 0.00000 0.00000 -0.00019 0.00000 -0.00252 ...
|
|
0.00112 -0.00143 -0.00046 0.00000 2.05830 0.00006 0.00000 -0.00754 -0.00069 0.00000 0.00099 0.00000 ...
|
|
-0.00003 0.00002 -0.00750 0.00000 0.00006 0.00141 0.00000 -0.00000 0.00011 0.00000 -0.00004 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00729 0.00000 0.00000 0.00168 0.00000 0.00000 0.00001 0.00000 0.00015 ...
|
|
-0.00009 0.00004 0.00005 0.00000 -0.00754 -0.00000 0.00000 0.00142 0.00003 0.00000 -0.00004 0.00000 ...
|
|
0.00065 -0.00045 -0.00218 0.00000 -0.00069 0.00011 0.00000 0.00003 0.08355 0.00000 0.00067 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 0.00001 0.00000 0.00000 0.10134 0.00000 -0.00019 ...
|
|
0.01310 -0.01228 0.00068 0.00000 0.00099 -0.00004 0.00000 -0.00004 0.00067 0.00000 0.02574 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00252 0.00000 0.00000 0.00015 0.00000 0.00000 -0.00019 0.00000 0.09977 ...
|
|
... only 12 components have been written...
|
|
Atom # 29
|
|
2.09792 0.03447 -0.00078 0.00000 0.00334 -0.00001 0.00000 0.00019
|
|
0.03447 0.00115 0.00018 0.00000 -0.00088 -0.00001 0.00000 -0.00003
|
|
-0.00078 0.00018 2.43430 0.00000 0.01019 0.16829 0.00000 0.00043
|
|
0.00000 0.00000 0.00000 2.47075 0.00000 0.00000 0.16163 0.00000
|
|
0.00334 -0.00088 0.01019 0.00000 2.36617 0.00027 0.00000 0.15895
|
|
-0.00001 -0.00001 0.16829 0.00000 0.00027 0.01177 0.00000 0.00001
|
|
0.00000 0.00000 0.00000 0.16163 0.00000 0.00000 0.01068 0.00000
|
|
0.00019 -0.00003 0.00043 0.00000 0.15895 0.00001 0.00000 0.01077
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 7.1651E-09; max= 1.6548E-06
|
|
reduced coordinates (array xred) for 29 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.166666666667 0.250000000000 0.500000000000
|
|
0.166666666667 0.250000000000 0.000000000000
|
|
0.166666666667 0.000000000000 0.500000000000
|
|
0.000000000000 0.250000000000 0.500000000000
|
|
0.000000000000 0.500000000000 0.000000000000
|
|
0.166666666667 0.750000000000 0.500000000000
|
|
0.166666666667 0.750000000000 0.000000000000
|
|
0.166666666667 0.500000000000 0.500000000000
|
|
0.000000000000 0.750000000000 0.500000000000
|
|
0.333333333333 0.000000000000 0.000000000000
|
|
0.500000000000 0.250000000000 0.500000000000
|
|
0.500000000000 0.250000000000 0.000000000000
|
|
0.500000000000 0.000000000000 0.500000000000
|
|
0.333333333333 0.250000000000 0.500000000000
|
|
0.333333333333 0.500000000000 0.000000000000
|
|
0.500000000000 0.750000000000 0.500000000000
|
|
0.500000000000 0.750000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
0.333333333333 0.750000000000 0.500000000000
|
|
0.666666666667 0.000000000000 0.000000000000
|
|
0.833333333333 0.250000000000 0.500000000000
|
|
0.833333333333 0.250000000000 0.000000000000
|
|
0.833333333333 0.000000000000 0.500000000000
|
|
0.666666666667 0.250000000000 0.500000000000
|
|
0.666666666667 0.500000000000 0.000000000000
|
|
0.833333333333 0.750000000000 0.500000000000
|
|
0.833333333333 0.750000000000 0.000000000000
|
|
0.833333333333 0.500000000000 0.500000000000
|
|
rms dE/dt= 1.2384E-01; max dE/dt= 6.1574E-01; dE/dt below (all hartree)
|
|
1 -0.028461189441 -0.003353868125 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 -0.006921065272 0.000000000000
|
|
5 0.040168712343 0.000000000000 0.000000000000
|
|
6 -0.028461189441 0.003353868125 0.000000000000
|
|
7 0.000000000000 0.000000000000 0.000000000000
|
|
8 0.000000000000 0.000000000000 0.000000000000
|
|
9 0.000000000000 0.006921065272 0.000000000000
|
|
10 -0.059543107584 0.000000000000 0.000000000000
|
|
11 0.028461189441 -0.003353868125 0.000000000000
|
|
12 -0.007287373463 0.000000000000 -0.000000000000
|
|
13 -0.000349798005 0.000000000000 0.000000000000
|
|
14 -0.138768185808 0.121289284197 0.000000000000
|
|
15 -0.040168712343 0.000000000000 0.000000000000
|
|
16 0.028461189441 0.003353868125 0.000000000000
|
|
17 0.615744784860 0.000000000000 0.000000000000
|
|
18 -0.436577691575 0.000000000000 0.000000000000
|
|
19 -0.138768185808 -0.121289284197 0.000000000000
|
|
20 0.059543107584 0.000000000000 0.000000000000
|
|
21 0.000000000000 0.150058200075 0.000000000000
|
|
22 0.007287373463 0.000000000000 0.000000000000
|
|
23 0.000349798005 0.000000000000 0.000000000000
|
|
24 0.138768185808 0.121289284197 0.000000000000
|
|
25 0.000000000000 0.000000000000 0.000000000000
|
|
26 0.000000000000 -0.150058200075 0.000000000000
|
|
27 -0.615744784860 0.000000000000 0.000000000000
|
|
28 0.436577691575 0.000000000000 0.000000000000
|
|
29 0.138768185808 -0.121289284197 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 2.00000000000000 2.00000000000000 2.00000000000000
|
|
3 2.00000000000000 2.00000000000000 0.00000000000000
|
|
4 2.00000000000000 0.00000000000000 2.00000000000000
|
|
5 0.00000000000000 2.00000000000000 2.00000000000000
|
|
6 0.00000000000000 4.00000000000000 0.00000000000000
|
|
7 2.00000000000000 6.00000000000000 2.00000000000000
|
|
8 2.00000000000000 6.00000000000000 0.00000000000000
|
|
9 2.00000000000000 4.00000000000000 2.00000000000000
|
|
10 0.00000000000000 6.00000000000000 2.00000000000000
|
|
11 4.00000000000000 0.00000000000000 0.00000000000000
|
|
12 6.00000000000000 2.00000000000000 2.00000000000000
|
|
13 6.00000000000000 2.00000000000000 0.00000000000000
|
|
14 6.00000000000000 0.00000000000000 2.00000000000000
|
|
15 4.00000000000000 2.00000000000000 2.00000000000000
|
|
16 4.00000000000000 4.00000000000000 0.00000000000000
|
|
17 6.00000000000000 6.00000000000000 2.00000000000000
|
|
18 6.00000000000000 6.00000000000000 0.00000000000000
|
|
19 6.00000000000000 4.00000000000000 2.00000000000000
|
|
20 4.00000000000000 6.00000000000000 2.00000000000000
|
|
21 8.00000000000000 0.00000000000000 0.00000000000000
|
|
22 10.00000000000000 2.00000000000000 2.00000000000000
|
|
23 10.00000000000000 2.00000000000000 0.00000000000000
|
|
24 10.00000000000000 0.00000000000000 2.00000000000000
|
|
25 8.00000000000000 2.00000000000000 2.00000000000000
|
|
26 8.00000000000000 4.00000000000000 0.00000000000000
|
|
27 10.00000000000000 6.00000000000000 2.00000000000000
|
|
28 10.00000000000000 6.00000000000000 0.00000000000000
|
|
29 10.00000000000000 4.00000000000000 2.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00125508439845 0.00022184882157 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.00045780875013 -0.00000000000000
|
|
5 -0.00177136392252 -0.00000000000000 -0.00000000000000
|
|
6 0.00125508439845 -0.00022184882157 -0.00000000000000
|
|
7 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
8 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
9 0.00000000000000 -0.00045780875013 -0.00000000000000
|
|
10 0.00262573795517 -0.00000000000000 -0.00000000000000
|
|
11 -0.00125508439845 0.00022184882157 -0.00000000000000
|
|
12 0.00032135932893 -0.00000000000000 0.00000000000000
|
|
13 0.00001542542766 -0.00000000000000 -0.00000000000000
|
|
14 0.00611941343390 -0.00802294060544 -0.00000000000000
|
|
15 0.00177136392252 -0.00000000000000 -0.00000000000000
|
|
16 -0.00125508439845 -0.00022184882157 -0.00000000000000
|
|
17 -0.02715317553802 -0.00000000000000 -0.00000000000000
|
|
18 0.01925224701338 -0.00000000000000 -0.00000000000000
|
|
19 0.00611941343390 0.00802294060544 -0.00000000000000
|
|
20 -0.00262573795517 -0.00000000000000 -0.00000000000000
|
|
21 0.00000000000000 -0.00992592243021 -0.00000000000000
|
|
22 -0.00032135932893 -0.00000000000000 -0.00000000000000
|
|
23 -0.00001542542766 -0.00000000000000 -0.00000000000000
|
|
24 -0.00611941343390 -0.00802294060544 -0.00000000000000
|
|
25 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
26 0.00000000000000 0.00992592243021 -0.00000000000000
|
|
27 0.02715317553802 -0.00000000000000 -0.00000000000000
|
|
28 -0.01925224701338 -0.00000000000000 -0.00000000000000
|
|
29 -0.00611941343390 0.00802294060544 -0.00000000000000
|
|
frms,max,avg= 5.7208868E-03 2.7153176E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.06453902924853 0.01140792412172 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
3 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
4 0.00000000000000 0.02354147047895 -0.00000000000000
|
|
5 -0.09108718756024 -0.00000000000000 -0.00000000000000
|
|
6 0.06453902924853 -0.01140792412172 -0.00000000000000
|
|
7 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
8 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
9 0.00000000000000 -0.02354147047895 -0.00000000000000
|
|
10 0.13502086305717 -0.00000000000000 -0.00000000000000
|
|
11 -0.06453902924853 0.01140792412172 -0.00000000000000
|
|
12 0.01652495971976 -0.00000000000000 0.00000000000000
|
|
13 0.00079320731603 -0.00000000000000 -0.00000000000000
|
|
14 0.31467286429721 -0.41255615880035 -0.00000000000000
|
|
15 0.09108718756024 -0.00000000000000 -0.00000000000000
|
|
16 -0.06453902924853 -0.01140792412172 -0.00000000000000
|
|
17 -1.39627230838571 -0.00000000000000 -0.00000000000000
|
|
18 0.98999026251425 -0.00000000000000 -0.00000000000000
|
|
19 0.31467286429721 0.41255615880035 -0.00000000000000
|
|
20 -0.13502086305717 -0.00000000000000 -0.00000000000000
|
|
21 0.00000000000000 -0.51041141044739 -0.00000000000000
|
|
22 -0.01652495971976 -0.00000000000000 -0.00000000000000
|
|
23 -0.00079320731603 -0.00000000000000 -0.00000000000000
|
|
24 -0.31467286429721 -0.41255615880035 -0.00000000000000
|
|
25 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
26 0.00000000000000 0.51041141044739 -0.00000000000000
|
|
27 1.39627230838571 -0.00000000000000 -0.00000000000000
|
|
28 -0.98999026251425 -0.00000000000000 -0.00000000000000
|
|
29 -0.31467286429721 0.41255615880035 -0.00000000000000
|
|
frms,max,avg= 2.9417980E-01 1.3962723E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 22.676713594628 15.117809063085 7.558904531543 bohr
|
|
= 12.000000000000 8.000000000000 4.000000000000 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.24722 Average Vxc (hartree)= -0.42655
|
|
Eigenvalues (hartree) for nkpt= 16 k points:
|
|
kpt# 1, nband=128, wtk= 0.06250, kpt= 0.0625 0.0625 0.5000 (reduced coord)
|
|
-1.90444 -1.90441 -1.90180 -1.90011 -1.89674 -1.89672 -1.04435 -1.04423
|
|
-1.04217 -1.04212 -1.04203 -1.04196 -1.04104 -1.04042 -1.03962 -1.03903
|
|
-1.03894 -1.03863 -1.03708 -1.03689 -1.03557 -1.03552 -1.02866 -1.02863
|
|
-0.76165 -0.75937 -0.75892 -0.75838 -0.75664 -0.75631 -0.53402 -0.53383
|
|
-0.53086 -0.52890 -0.52847 -0.52701 -0.52460 -0.52158 -0.51830 -0.51153
|
|
-0.50254 -0.50108 -0.50061 -0.49993 -0.49913 -0.49813 -0.49517 -0.24402
|
|
-0.24197 -0.24144 -0.24036 -0.23816 -0.23695 -0.22677 -0.22530 -0.22503
|
|
-0.22377 -0.22290 -0.22134 -0.21454 -0.21402 -0.21096 -0.20847 -0.20736
|
|
-0.20615 -0.02601 -0.02483 -0.02317 -0.02264 -0.02122 -0.02034 -0.00943
|
|
-0.00076 -0.00042 0.00246 0.00465 0.00982 0.01443 0.02044 0.02476
|
|
0.03015 0.03609 0.03786 0.04161 0.04503 0.05005 0.05120 0.05276
|
|
0.05403 0.05537 0.05594 0.06061 0.06286 0.06530 0.06713 0.07333
|
|
0.07774 0.08321 0.08934 0.09405 0.10126 0.10820 0.11034 0.11215
|
|
0.11448 0.11706 0.11945 0.12701 0.13016 0.13293 0.13379 0.13505
|
|
0.13727 0.13864 0.14144 0.14510 0.23190 0.23227 0.26133 0.27893
|
|
0.28048 0.28135 0.28592 0.28722 0.29091 0.29662 0.29685 0.30214
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.31818641789224E+02
|
|
Hartree energy = 1.70507984544606E+02
|
|
XC energy = -1.05856261115245E+02
|
|
Ewald energy = -6.00042810902512E+02
|
|
PspCore energy = 5.28558715010256E+01
|
|
Loc. psp. energy= -5.19978331513344E+02
|
|
Spherical terms = -8.36491814493106E+00
|
|
>>>>>>>>> Etotal= -7.79059823841176E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -8.82294201290745E+01
|
|
Ewald energy = -6.00042810902512E+02
|
|
PspCore energy = 5.28558715010256E+01
|
|
Dble-C XC-energy= -1.41989160722537E+02
|
|
Spherical terms = -1.65427652472547E+00
|
|
>>>> Etotal (DC)= -7.79059796777824E+02
|
|
|
|
>Total energy in eV = -2.11992959164462E+04
|
|
>Total DC energy in eV = -2.11992951800149E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.09467930E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.15212462E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.82536451E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9685E+02 GPa]
|
|
- sigma(1 1)= 1.79311625E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.81001725E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.30230134E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- nproc = 32
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 22.6767136 0.0000000 0.0000000 G(1)= 0.0440981 0.0000000 0.0000000
|
|
R(2)= 0.0000000 15.1178091 0.0000000 G(2)= 0.0000000 0.0661472 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
|
|
Unit cell volume ucvol= 2.5913605E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.3750 0.0000 ngfft= 60 40 20
|
|
ecut(hartree)= 8.000 => boxcut(ratio)= 2.03911
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.3750 0.0000 ngfft= 72 45 24
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00970
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.375000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 3
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file TMP/t03_output_DS1_WFK
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 218.19567922639 -3.486E+02 3.849E-01 1.426E+05
|
|
ETOT 2 15.633513459238 -2.026E+02 3.299E-02 1.074E+04
|
|
ETOT 3 2.6894712664830 -1.294E+01 3.624E-03 2.108E+02
|
|
ETOT 4 2.4485424004325 -2.409E-01 9.648E-05 1.213E+00
|
|
ETOT 5 2.4428340690735 -5.708E-03 2.871E-06 9.982E-02
|
|
ETOT 6 2.4425336562199 -3.004E-04 2.612E-07 1.396E-01
|
|
ETOT 7 2.4423086535917 -2.250E-04 3.253E-08 2.050E-02
|
|
ETOT 8 2.4422605882741 -4.807E-05 2.452E-08 5.808E-03
|
|
ETOT 9 2.4422592030710 -1.385E-06 1.034E-09 4.241E-03
|
|
ETOT 10 2.4422454453685 -1.376E-05 1.865E-09 1.226E-04
|
|
ETOT 11 2.4422450172466 -4.281E-07 1.035E-10 1.853E-05
|
|
ETOT 12 2.4422449860588 -3.119E-08 1.193E-11 1.652E-06
|
|
ETOT 13 2.4422449752943 -1.076E-08 1.275E-12 7.671E-07
|
|
ETOT 14 2.4422449731427 -2.152E-09 6.136E-13 2.697E-07
|
|
ETOT 15 2.4422449746767 1.534E-09 1.670E-13 6.955E-08
|
|
|
|
At SCF step 15, etot is converged :
|
|
for the second time, diff in etot= 1.534E-09 < toldfe= 1.000E-08
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -8.5937E-03; max= 1.6698E-13
|
|
|
|
Fourteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.04007712E+02 eigvalue= 6.39695536E+01 local= -3.34806264E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.44476386E+02 Hartree= 1.87569831E+02 xc= -7.99542586E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.00896995E-01 enl0= -4.00009624E+01 enl1= -1.20914024E+02
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= 5.77567634E-05
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.64303845E+02
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.17287679E+02 fr.nonlo= 2.89990230E+02 Ewald= 1.57523642E+02
|
|
14,15 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.15897726E-02 frxc 2 = 1.99612898E+00
|
|
16 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -8.16073289E+01
|
|
Resulting in :
|
|
2DEtotal= 0.2442244975E+01 Ha. Also 2DEtotal= 0.664568654861E+02 eV
|
|
(2DErelax= -5.6430384468E+02 Ha. 2DEnonrelax= 5.6674608966E+02 Ha)
|
|
( non-var. 2DEtotal : 2.4435556188E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 3 1 -0.0001699759 -0.0003536215
|
|
1 1 3 2 -0.0000000000 0.0000000000
|
|
1 1 3 3 0.0000000000 -0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
1 1 3 5 -0.0000000000 0.0000000000
|
|
1 1 3 6 -0.0000127668 -0.0000145066
|
|
1 1 3 7 -0.0000000000 -0.0000000000
|
|
1 1 3 8 0.0000000000 0.0000000000
|
|
1 1 3 9 -0.0000000000 -0.0000000000
|
|
1 1 3 10 0.0000000000 -0.0000000000
|
|
1 1 3 11 0.0000135957 0.0000032558
|
|
1 1 3 12 -0.0000000000 0.0000000000
|
|
1 1 3 13 0.0000000000 0.0000000000
|
|
1 1 3 14 0.0000000000 0.0000000000
|
|
1 1 3 15 0.0000000000 0.0000000000
|
|
1 1 3 16 -0.0000090021 -0.0000094385
|
|
1 1 3 17 -0.0000000000 -0.0000000000
|
|
1 1 3 18 -0.0000000000 0.0000000000
|
|
1 1 3 19 0.0000000000 -0.0000000000
|
|
1 1 3 20 0.0000000000 0.0000000000
|
|
1 1 3 21 0.0000000000 0.0000000000
|
|
1 1 3 22 -0.0000000000 0.0000000000
|
|
1 1 3 23 -0.0000000000 0.0000000000
|
|
1 1 3 24 -0.0000000000 -0.0000000000
|
|
1 1 3 25 -0.0000000000 -0.0000000000
|
|
1 1 3 26 0.0000000000 0.0000000000
|
|
1 1 3 27 0.0000000000 0.0000000000
|
|
1 1 3 28 -0.0000000000 -0.0000000000
|
|
1 1 3 29 0.0000000000 0.0000000000
|
|
|
|
2 1 3 1 -0.0000131022 -0.0002810236
|
|
2 1 3 2 -0.0000000000 0.0000000000
|
|
2 1 3 3 -0.0000000000 -0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 5 -0.0000000000 -0.0000000000
|
|
2 1 3 6 -0.0000210846 -0.0000144680
|
|
2 1 3 7 0.0000000000 0.0000000000
|
|
2 1 3 8 0.0000000000 -0.0000000000
|
|
2 1 3 9 0.0000000000 0.0000000000
|
|
2 1 3 10 0.0000000000 0.0000000000
|
|
2 1 3 11 0.0000210232 0.0000438193
|
|
2 1 3 12 0.0000000000 -0.0000000000
|
|
2 1 3 13 0.0000000000 0.0000000000
|
|
2 1 3 14 -0.0000000000 0.0000000000
|
|
2 1 3 15 0.0000000000 0.0000000000
|
|
2 1 3 16 -0.0000381504 0.0000049068
|
|
2 1 3 17 0.0000000000 0.0000000000
|
|
2 1 3 18 -0.0000000000 0.0000000000
|
|
2 1 3 19 0.0000000000 0.0000000000
|
|
2 1 3 20 -0.0000000000 -0.0000000000
|
|
2 1 3 21 0.0000000000 0.0000000000
|
|
2 1 3 22 0.0000000000 0.0000000000
|
|
2 1 3 23 -0.0000000000 -0.0000000000
|
|
2 1 3 24 0.0000000000 -0.0000000000
|
|
2 1 3 25 0.0000000000 0.0000000000
|
|
2 1 3 26 0.0000000000 0.0000000000
|
|
2 1 3 27 0.0000000000 0.0000000000
|
|
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3 27 3 1 0.3894159388 -0.3902904142
|
|
3 27 1 2 0.0000000000 -0.0000000000
|
|
3 27 2 2 -0.0000000000 0.0000000000
|
|
3 27 1 3 -0.0000000000 0.0000000000
|
|
3 27 2 3 -0.0000000000 0.0000000000
|
|
3 27 1 4 0.0000000000 -0.0000000000
|
|
3 27 2 4 0.0000000000 0.0000000000
|
|
3 27 1 5 0.0000000000 0.0000000000
|
|
3 27 2 5 0.0000000000 -0.0000000000
|
|
3 27 1 6 -0.0000000000 -0.0000000000
|
|
3 27 2 6 0.0000000000 -0.0000000000
|
|
3 27 3 6 -0.5431984771 -0.0005979490
|
|
3 27 1 7 0.0000000000 -0.0000000000
|
|
3 27 2 7 -0.0000000000 0.0000000000
|
|
3 27 1 8 -0.0000000000 0.0000000000
|
|
3 27 2 8 0.0000000000 0.0000000000
|
|
3 27 1 9 0.0000000000 -0.0000000000
|
|
3 27 2 9 0.0000000000 -0.0000000000
|
|
3 27 1 10 0.0000000000 -0.0000000000
|
|
3 27 2 10 -0.0000000000 -0.0000000000
|
|
3 27 1 11 -0.0000000000 0.0000000000
|
|
3 27 2 11 0.0000000000 -0.0000000000
|
|
3 27 3 11 -0.0000758064 -0.0010134087
|
|
3 27 1 12 -0.0000000000 0.0000000000
|
|
3 27 2 12 -0.0000000000 -0.0000000000
|
|
3 27 1 13 0.0000000000 -0.0000000000
|
|
3 27 2 13 0.0000000000 0.0000000000
|
|
3 27 1 14 -0.0000000000 0.0000000000
|
|
3 27 2 14 0.0000000000 0.0000000000
|
|
3 27 1 15 0.0000000000 -0.0000000000
|
|
3 27 2 15 -0.0000000000 0.0000000000
|
|
3 27 1 16 -0.0000000000 0.0000000000
|
|
3 27 2 16 0.0000000000 -0.0000000000
|
|
3 27 3 16 -0.0006279487 -0.0007828034
|
|
3 27 1 17 0.0000000000 0.0000000000
|
|
3 27 2 17 -0.0000000000 -0.0000000000
|
|
3 27 1 18 -0.0000000000 -0.0000000000
|
|
3 27 2 18 0.0000000000 -0.0000000000
|
|
3 27 1 19 -0.0000000000 0.0000000000
|
|
3 27 2 19 -0.0000000000 0.0000000000
|
|
3 27 1 20 -0.0000000000 -0.0000000000
|
|
3 27 2 20 -0.0000000000 -0.0000000000
|
|
3 27 1 21 0.0000000000 -0.0000000000
|
|
3 27 2 21 -0.0000000000 0.0000000000
|
|
3 27 1 22 -0.0000000000 0.0000000000
|
|
3 27 2 22 -0.0000000000 0.0000000000
|
|
3 27 1 23 0.0000000000 -0.0000000000
|
|
3 27 2 23 0.0000000000 0.0000000000
|
|
3 27 1 24 -0.0000000000 -0.0000000000
|
|
3 27 2 24 0.0000000000 -0.0000000000
|
|
3 27 1 25 0.0000000000 -0.0000000000
|
|
3 27 2 25 -0.0000000000 0.0000000000
|
|
3 27 1 26 0.0000000000 -0.0000000000
|
|
3 27 2 26 0.0000000000 0.0000000000
|
|
3 27 1 27 0.0000000000 0.0000000000
|
|
3 27 2 27 -0.0000000000 0.0000000000
|
|
3 27 1 28 0.0000000000 -0.0000000000
|
|
3 27 2 28 0.0000000000 -0.0000000000
|
|
3 27 1 29 0.0000000000 0.0000000000
|
|
3 27 2 29 0.0000000000 -0.0000000000
|
|
|
|
1 28 3 1 -0.0000037271 -0.0000044474
|
|
1 28 3 2 0.0000000000 -0.0000000000
|
|
1 28 3 3 -0.0000000000 -0.0000000000
|
|
1 28 3 4 0.0000000000 -0.0000000000
|
|
1 28 3 5 0.0000000000 -0.0000000000
|
|
1 28 3 6 -0.0000005093 -0.0000057803
|
|
1 28 3 7 0.0000000000 0.0000000000
|
|
1 28 3 8 0.0000000000 -0.0000000000
|
|
1 28 3 9 0.0000000000 0.0000000000
|
|
1 28 3 10 0.0000000000 0.0000000000
|
|
1 28 3 11 -0.0000121721 -0.0000258253
|
|
1 28 3 12 -0.0000000000 0.0000000000
|
|
1 28 3 13 0.0000000000 0.0000000000
|
|
1 28 3 14 -0.0000000000 0.0000000000
|
|
1 28 3 15 0.0000000000 -0.0000000000
|
|
1 28 3 16 -0.0000096543 -0.0000268682
|
|
1 28 3 17 0.0000000000 -0.0000000000
|
|
1 28 3 18 0.0000000000 0.0000000000
|
|
1 28 3 19 -0.0000000000 -0.0000000000
|
|
1 28 3 20 -0.0000000000 0.0000000000
|
|
1 28 3 21 0.0000000000 -0.0000000000
|
|
1 28 3 22 -0.0000000000 0.0000000000
|
|
1 28 3 23 0.0000000000 0.0000000000
|
|
1 28 3 24 0.0000000000 0.0000000000
|
|
1 28 3 25 0.0000000000 -0.0000000000
|
|
1 28 3 26 0.0000000000 0.0000000000
|
|
1 28 3 27 0.0000000000 0.0000000000
|
|
1 28 3 28 -0.0000000000 0.0000000000
|
|
1 28 3 29 -0.0000000000 -0.0000000000
|
|
|
|
2 28 3 1 -0.0000106583 0.0000000319
|
|
2 28 3 2 0.0000000000 -0.0000000000
|
|
2 28 3 3 0.0000000000 -0.0000000000
|
|
2 28 3 4 0.0000000000 -0.0000000000
|
|
2 28 3 5 -0.0000000000 -0.0000000000
|
|
2 28 3 6 -0.0000075591 0.0000075140
|
|
2 28 3 7 0.0000000000 -0.0000000000
|
|
2 28 3 8 -0.0000000000 -0.0000000000
|
|
2 28 3 9 -0.0000000000 -0.0000000000
|
|
2 28 3 10 0.0000000000 -0.0000000000
|
|
2 28 3 11 0.0000105954 -0.0000002620
|
|
2 28 3 12 -0.0000000000 -0.0000000000
|
|
2 28 3 13 0.0000000000 -0.0000000000
|
|
2 28 3 14 0.0000000000 -0.0000000000
|
|
2 28 3 15 0.0000000000 0.0000000000
|
|
2 28 3 16 0.0000076773 -0.0000073068
|
|
2 28 3 17 -0.0000000000 -0.0000000000
|
|
2 28 3 18 -0.0000000000 0.0000000000
|
|
2 28 3 19 -0.0000000000 0.0000000000
|
|
2 28 3 20 0.0000000000 0.0000000000
|
|
2 28 3 21 0.0000000000 -0.0000000000
|
|
2 28 3 22 0.0000000000 -0.0000000000
|
|
2 28 3 23 0.0000000000 0.0000000000
|
|
2 28 3 24 -0.0000000000 0.0000000000
|
|
2 28 3 25 0.0000000000 0.0000000000
|
|
2 28 3 26 -0.0000000000 0.0000000000
|
|
2 28 3 27 0.0000000000 0.0000000000
|
|
2 28 3 28 0.0000000000 0.0000000000
|
|
2 28 3 29 -0.0000000000 0.0000000000
|
|
|
|
3 28 1 1 -0.0000000000 0.0000000000
|
|
3 28 2 1 -0.0000000000 0.0000000000
|
|
3 28 3 1 0.0254182258 -0.0249758877
|
|
3 28 1 2 0.0000000000 -0.0000000000
|
|
3 28 2 2 0.0000000000 -0.0000000000
|
|
3 28 1 3 -0.0000000000 -0.0000000000
|
|
3 28 2 3 0.0000000000 -0.0000000000
|
|
3 28 1 4 0.0000000000 -0.0000000000
|
|
3 28 2 4 0.0000000000 -0.0000000000
|
|
3 28 1 5 0.0000000000 -0.0000000000
|
|
3 28 2 5 -0.0000000000 -0.0000000000
|
|
3 28 1 6 -0.0000000000 -0.0000000000
|
|
3 28 2 6 -0.0000000000 0.0000000000
|
|
3 28 3 6 -0.0406811282 0.0002118922
|
|
3 28 1 7 0.0000000000 0.0000000000
|
|
3 28 2 7 0.0000000000 -0.0000000000
|
|
3 28 1 8 0.0000000000 -0.0000000000
|
|
3 28 2 8 -0.0000000000 -0.0000000000
|
|
3 28 1 9 0.0000000000 0.0000000000
|
|
3 28 2 9 -0.0000000000 -0.0000000000
|
|
3 28 1 10 0.0000000000 0.0000000000
|
|
3 28 2 10 0.0000000000 -0.0000000000
|
|
3 28 1 11 -0.0000000000 -0.0000000000
|
|
3 28 2 11 -0.0000000000 -0.0000000000
|
|
3 28 3 11 0.0008766511 -0.0016833914
|
|
3 28 1 12 -0.0000000000 0.0000000000
|
|
3 28 2 12 -0.0000000000 -0.0000000000
|
|
3 28 1 13 0.0000000000 0.0000000000
|
|
3 28 2 13 0.0000000000 -0.0000000000
|
|
3 28 1 14 -0.0000000000 0.0000000000
|
|
3 28 2 14 0.0000000000 -0.0000000000
|
|
3 28 1 15 0.0000000000 -0.0000000000
|
|
3 28 2 15 0.0000000000 0.0000000000
|
|
3 28 1 16 -0.0000000000 0.0000000000
|
|
3 28 2 16 0.0000000000 -0.0000000000
|
|
3 28 3 16 -0.0017904683 -0.0005925901
|
|
3 28 1 17 0.0000000000 -0.0000000000
|
|
3 28 2 17 -0.0000000000 -0.0000000000
|
|
3 28 1 18 0.0000000000 0.0000000000
|
|
3 28 2 18 -0.0000000000 0.0000000000
|
|
3 28 1 19 -0.0000000000 -0.0000000000
|
|
3 28 2 19 -0.0000000000 0.0000000000
|
|
3 28 1 20 -0.0000000000 0.0000000000
|
|
3 28 2 20 0.0000000000 0.0000000000
|
|
3 28 1 21 0.0000000000 -0.0000000000
|
|
3 28 2 21 0.0000000000 -0.0000000000
|
|
3 28 1 22 -0.0000000000 0.0000000000
|
|
3 28 2 22 0.0000000000 -0.0000000000
|
|
3 28 1 23 0.0000000000 0.0000000000
|
|
3 28 2 23 0.0000000000 0.0000000000
|
|
3 28 1 24 0.0000000000 0.0000000000
|
|
3 28 2 24 -0.0000000000 0.0000000000
|
|
3 28 1 25 0.0000000000 -0.0000000000
|
|
3 28 2 25 0.0000000000 0.0000000000
|
|
3 28 1 26 0.0000000000 0.0000000000
|
|
3 28 2 26 -0.0000000000 0.0000000000
|
|
3 28 1 27 0.0000000000 0.0000000000
|
|
3 28 2 27 0.0000000000 0.0000000000
|
|
3 28 1 28 -0.0000000000 0.0000000000
|
|
3 28 2 28 0.0000000000 0.0000000000
|
|
3 28 1 29 -0.0000000000 -0.0000000000
|
|
3 28 2 29 -0.0000000000 0.0000000000
|
|
|
|
1 29 3 1 -0.0000216381 0.0000209162
|
|
1 29 3 2 0.0000000000 -0.0000000000
|
|
1 29 3 3 -0.0000000000 0.0000000000
|
|
1 29 3 4 -0.0000000000 0.0000000000
|
|
1 29 3 5 0.0000000000 0.0000000000
|
|
1 29 3 6 -0.0000169926 0.0000655272
|
|
1 29 3 7 -0.0000000000 -0.0000000000
|
|
1 29 3 8 -0.0000000000 0.0000000000
|
|
1 29 3 9 0.0000000000 -0.0000000000
|
|
1 29 3 10 -0.0000000000 -0.0000000000
|
|
1 29 3 11 -0.0000076601 -0.0000252423
|
|
1 29 3 12 -0.0000000000 0.0000000000
|
|
1 29 3 13 0.0000000000 0.0000000000
|
|
1 29 3 14 0.0000000000 0.0000000000
|
|
1 29 3 15 0.0000000000 0.0000000000
|
|
1 29 3 16 -0.0000138387 0.0000051720
|
|
1 29 3 17 -0.0000000000 0.0000000000
|
|
1 29 3 18 0.0000000000 0.0000000000
|
|
1 29 3 19 0.0000000000 0.0000000000
|
|
1 29 3 20 -0.0000000000 -0.0000000000
|
|
1 29 3 21 -0.0000000000 -0.0000000000
|
|
1 29 3 22 -0.0000000000 0.0000000000
|
|
1 29 3 23 0.0000000000 0.0000000000
|
|
1 29 3 24 -0.0000000000 0.0000000000
|
|
1 29 3 25 -0.0000000000 0.0000000000
|
|
1 29 3 26 0.0000000000 -0.0000000000
|
|
1 29 3 27 0.0000000000 -0.0000000000
|
|
1 29 3 28 -0.0000000000 0.0000000000
|
|
1 29 3 29 0.0000000000 0.0000000000
|
|
|
|
2 29 3 1 0.0000331752 -0.0001088861
|
|
2 29 3 2 0.0000000000 0.0000000000
|
|
2 29 3 3 0.0000000000 0.0000000000
|
|
2 29 3 4 -0.0000000000 0.0000000000
|
|
2 29 3 5 -0.0000000000 0.0000000000
|
|
2 29 3 6 -0.0000404538 -0.0001241882
|
|
2 29 3 7 0.0000000000 0.0000000000
|
|
2 29 3 8 -0.0000000000 -0.0000000000
|
|
2 29 3 9 0.0000000000 0.0000000000
|
|
2 29 3 10 -0.0000000000 0.0000000000
|
|
2 29 3 11 0.0000327510 0.0000214269
|
|
2 29 3 12 -0.0000000000 0.0000000000
|
|
2 29 3 13 0.0000000000 -0.0000000000
|
|
2 29 3 14 0.0000000000 0.0000000000
|
|
2 29 3 15 -0.0000000000 0.0000000000
|
|
2 29 3 16 0.0000115737 0.0000032806
|
|
2 29 3 17 0.0000000000 0.0000000000
|
|
2 29 3 18 -0.0000000000 -0.0000000000
|
|
2 29 3 19 -0.0000000000 0.0000000000
|
|
2 29 3 20 -0.0000000000 0.0000000000
|
|
2 29 3 21 -0.0000000000 0.0000000000
|
|
2 29 3 22 -0.0000000000 0.0000000000
|
|
2 29 3 23 -0.0000000000 0.0000000000
|
|
2 29 3 24 0.0000000000 0.0000000000
|
|
2 29 3 25 -0.0000000000 0.0000000000
|
|
2 29 3 26 0.0000000000 0.0000000000
|
|
2 29 3 27 0.0000000000 0.0000000000
|
|
2 29 3 28 -0.0000000000 -0.0000000000
|
|
2 29 3 29 0.0000000000 0.0000000000
|
|
|
|
3 29 1 1 0.0000000000 -0.0000000000
|
|
3 29 2 1 0.0000000000 -0.0000000000
|
|
3 29 3 1 -0.0022121137 0.0001991422
|
|
3 29 1 2 0.0000000000 -0.0000000000
|
|
3 29 2 2 0.0000000000 0.0000000000
|
|
3 29 1 3 -0.0000000000 0.0000000000
|
|
3 29 2 3 0.0000000000 0.0000000000
|
|
3 29 1 4 -0.0000000000 0.0000000000
|
|
3 29 2 4 -0.0000000000 0.0000000000
|
|
3 29 1 5 0.0000000000 0.0000000000
|
|
3 29 2 5 -0.0000000000 0.0000000000
|
|
3 29 1 6 -0.0000000000 0.0000000000
|
|
3 29 2 6 -0.0000000000 -0.0000000000
|
|
3 29 3 6 -0.2160834452 -0.0000282663
|
|
3 29 1 7 -0.0000000000 -0.0000000000
|
|
3 29 2 7 0.0000000000 0.0000000000
|
|
3 29 1 8 -0.0000000000 0.0000000000
|
|
3 29 2 8 -0.0000000000 -0.0000000000
|
|
3 29 1 9 0.0000000000 -0.0000000000
|
|
3 29 2 9 0.0000000000 0.0000000000
|
|
3 29 1 10 -0.0000000000 -0.0000000000
|
|
3 29 2 10 -0.0000000000 0.0000000000
|
|
3 29 1 11 -0.0000000000 0.0000000000
|
|
3 29 2 11 0.0000000000 -0.0000000000
|
|
3 29 3 11 0.0008591847 0.0011697809
|
|
3 29 1 12 -0.0000000000 0.0000000000
|
|
3 29 2 12 -0.0000000000 0.0000000000
|
|
3 29 1 13 0.0000000000 0.0000000000
|
|
3 29 2 13 0.0000000000 -0.0000000000
|
|
3 29 1 14 0.0000000000 0.0000000000
|
|
3 29 2 14 0.0000000000 0.0000000000
|
|
3 29 1 15 0.0000000000 0.0000000000
|
|
3 29 2 15 -0.0000000000 0.0000000000
|
|
3 29 1 16 0.0000000000 0.0000000000
|
|
3 29 2 16 -0.0000000000 0.0000000000
|
|
3 29 3 16 0.0020864611 0.0000152762
|
|
3 29 1 17 -0.0000000000 0.0000000000
|
|
3 29 2 17 0.0000000000 0.0000000000
|
|
3 29 1 18 0.0000000000 0.0000000000
|
|
3 29 2 18 -0.0000000000 -0.0000000000
|
|
3 29 1 19 0.0000000000 0.0000000000
|
|
3 29 2 19 -0.0000000000 0.0000000000
|
|
3 29 1 20 -0.0000000000 -0.0000000000
|
|
3 29 2 20 -0.0000000000 0.0000000000
|
|
3 29 1 21 -0.0000000000 -0.0000000000
|
|
3 29 2 21 -0.0000000000 0.0000000000
|
|
3 29 1 22 -0.0000000000 0.0000000000
|
|
3 29 2 22 -0.0000000000 0.0000000000
|
|
3 29 1 23 0.0000000000 0.0000000000
|
|
3 29 2 23 -0.0000000000 0.0000000000
|
|
3 29 1 24 -0.0000000000 0.0000000000
|
|
3 29 2 24 0.0000000000 0.0000000000
|
|
3 29 1 25 -0.0000000000 0.0000000000
|
|
3 29 2 25 -0.0000000000 0.0000000000
|
|
3 29 1 26 0.0000000000 -0.0000000000
|
|
3 29 2 26 0.0000000000 0.0000000000
|
|
3 29 1 27 0.0000000000 -0.0000000000
|
|
3 29 2 27 0.0000000000 0.0000000000
|
|
3 29 1 28 -0.0000000000 0.0000000000
|
|
3 29 2 28 -0.0000000000 -0.0000000000
|
|
3 29 1 29 0.0000000000 0.0000000000
|
|
3 29 2 29 0.0000000000 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 3 1 -0.0000009916 -0.0000020630
|
|
1 1 3 2 -0.0000000000 0.0000000000
|
|
1 1 3 3 0.0000000000 -0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
1 1 3 5 -0.0000000000 0.0000000000
|
|
1 1 3 6 -0.0000000745 -0.0000000846
|
|
1 1 3 7 -0.0000000000 -0.0000000000
|
|
1 1 3 8 0.0000000000 0.0000000000
|
|
1 1 3 9 -0.0000000000 -0.0000000000
|
|
1 1 3 10 0.0000000000 -0.0000000000
|
|
1 1 3 11 0.0000000793 0.0000000190
|
|
1 1 3 12 -0.0000000000 0.0000000000
|
|
1 1 3 13 0.0000000000 0.0000000000
|
|
1 1 3 14 0.0000000000 0.0000000000
|
|
1 1 3 15 0.0000000000 0.0000000000
|
|
1 1 3 16 -0.0000000525 -0.0000000551
|
|
1 1 3 17 -0.0000000000 -0.0000000000
|
|
1 1 3 18 -0.0000000000 0.0000000000
|
|
1 1 3 19 0.0000000000 -0.0000000000
|
|
1 1 3 20 0.0000000000 0.0000000000
|
|
1 1 3 21 0.0000000000 0.0000000000
|
|
1 1 3 22 -0.0000000000 0.0000000000
|
|
1 1 3 23 -0.0000000000 0.0000000000
|
|
1 1 3 24 -0.0000000000 -0.0000000000
|
|
1 1 3 25 -0.0000000000 -0.0000000000
|
|
1 1 3 26 0.0000000000 0.0000000000
|
|
1 1 3 27 0.0000000000 0.0000000000
|
|
1 1 3 28 -0.0000000000 -0.0000000000
|
|
1 1 3 29 0.0000000000 0.0000000000
|
|
|
|
2 1 3 1 -0.0000001147 -0.0000024592
|
|
2 1 3 2 -0.0000000000 0.0000000000
|
|
2 1 3 3 -0.0000000000 -0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
2 1 3 5 -0.0000000000 -0.0000000000
|
|
2 1 3 6 -0.0000001845 -0.0000001266
|
|
2 1 3 7 0.0000000000 0.0000000000
|
|
2 1 3 8 0.0000000000 -0.0000000000
|
|
2 1 3 9 0.0000000000 0.0000000000
|
|
2 1 3 10 0.0000000000 0.0000000000
|
|
2 1 3 11 0.0000001840 0.0000003835
|
|
2 1 3 12 0.0000000000 -0.0000000000
|
|
2 1 3 13 0.0000000000 0.0000000000
|
|
2 1 3 14 -0.0000000000 0.0000000000
|
|
2 1 3 15 0.0000000000 0.0000000000
|
|
2 1 3 16 -0.0000003339 0.0000000429
|
|
2 1 3 17 0.0000000000 0.0000000000
|
|
2 1 3 18 -0.0000000000 0.0000000000
|
|
2 1 3 19 0.0000000000 0.0000000000
|
|
2 1 3 20 -0.0000000000 -0.0000000000
|
|
2 1 3 21 0.0000000000 0.0000000000
|
|
2 1 3 22 0.0000000000 0.0000000000
|
|
2 1 3 23 -0.0000000000 -0.0000000000
|
|
2 1 3 24 0.0000000000 -0.0000000000
|
|
2 1 3 25 0.0000000000 0.0000000000
|
|
2 1 3 26 0.0000000000 0.0000000000
|
|
2 1 3 27 0.0000000000 0.0000000000
|
|
2 1 3 28 -0.0000000000 -0.0000000000
|
|
2 1 3 29 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000009916 0.0000020630
|
|
3 1 2 1 -0.0000001147 0.0000024592
|
|
3 1 3 1 0.0427665787 0.0000000000
|
|
3 1 1 2 0.0000002824 0.0000007534
|
|
3 1 2 2 -0.0000000330 0.0000000383
|
|
3 1 3 2 -0.0091874264 0.0000113844
|
|
3 1 1 3 -0.0000000276 -0.0000001367
|
|
3 1 2 3 -0.0000000939 0.0000001711
|
|
3 1 3 3 -0.0009602100 -0.0000075618
|
|
3 1 1 4 -0.0000002213 0.0000001353
|
|
3 1 2 4 0.0000000824 0.0000004921
|
|
3 1 3 4 -0.0040882247 -0.0000007443
|
|
3 1 1 5 -0.0000000239 -0.0000015545
|
|
3 1 2 5 0.0000002203 0.0000000154
|
|
3 1 3 5 -0.0041207422 -0.0000015664
|
|
3 1 1 6 -0.0000000745 -0.0000000846
|
|
3 1 2 6 0.0000001845 0.0000001266
|
|
3 1 3 6 0.0001692638 -0.0004211009
|
|
3 1 1 7 -0.0000000600 -0.0000004752
|
|
3 1 2 7 0.0000005096 -0.0000001550
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3 27 2 29 0.0000000000 -0.0000000000
|
|
|
|
1 28 3 1 -0.0000000217 -0.0000000259
|
|
1 28 3 2 0.0000000000 -0.0000000000
|
|
1 28 3 3 -0.0000000000 -0.0000000000
|
|
1 28 3 4 0.0000000000 -0.0000000000
|
|
1 28 3 5 0.0000000000 -0.0000000000
|
|
1 28 3 6 -0.0000000030 -0.0000000337
|
|
1 28 3 7 0.0000000000 0.0000000000
|
|
1 28 3 8 0.0000000000 -0.0000000000
|
|
1 28 3 9 0.0000000000 0.0000000000
|
|
1 28 3 10 0.0000000000 0.0000000000
|
|
1 28 3 11 -0.0000000710 -0.0000001507
|
|
1 28 3 12 -0.0000000000 0.0000000000
|
|
1 28 3 13 0.0000000000 0.0000000000
|
|
1 28 3 14 -0.0000000000 0.0000000000
|
|
1 28 3 15 0.0000000000 -0.0000000000
|
|
1 28 3 16 -0.0000000563 -0.0000001567
|
|
1 28 3 17 0.0000000000 -0.0000000000
|
|
1 28 3 18 0.0000000000 0.0000000000
|
|
1 28 3 19 -0.0000000000 -0.0000000000
|
|
1 28 3 20 -0.0000000000 0.0000000000
|
|
1 28 3 21 0.0000000000 -0.0000000000
|
|
1 28 3 22 -0.0000000000 0.0000000000
|
|
1 28 3 23 0.0000000000 0.0000000000
|
|
1 28 3 24 0.0000000000 0.0000000000
|
|
1 28 3 25 0.0000000000 -0.0000000000
|
|
1 28 3 26 0.0000000000 0.0000000000
|
|
1 28 3 27 0.0000000000 0.0000000000
|
|
1 28 3 28 -0.0000000000 0.0000000000
|
|
1 28 3 29 -0.0000000000 -0.0000000000
|
|
|
|
2 28 3 1 -0.0000000933 0.0000000003
|
|
2 28 3 2 0.0000000000 -0.0000000000
|
|
2 28 3 3 0.0000000000 -0.0000000000
|
|
2 28 3 4 0.0000000000 -0.0000000000
|
|
2 28 3 5 -0.0000000000 -0.0000000000
|
|
2 28 3 6 -0.0000000661 0.0000000658
|
|
2 28 3 7 0.0000000000 -0.0000000000
|
|
2 28 3 8 -0.0000000000 -0.0000000000
|
|
2 28 3 9 -0.0000000000 -0.0000000000
|
|
2 28 3 10 0.0000000000 -0.0000000000
|
|
2 28 3 11 0.0000000927 -0.0000000023
|
|
2 28 3 12 -0.0000000000 -0.0000000000
|
|
2 28 3 13 0.0000000000 -0.0000000000
|
|
2 28 3 14 0.0000000000 -0.0000000000
|
|
2 28 3 15 0.0000000000 0.0000000000
|
|
2 28 3 16 0.0000000672 -0.0000000639
|
|
2 28 3 17 -0.0000000000 -0.0000000000
|
|
2 28 3 18 -0.0000000000 0.0000000000
|
|
2 28 3 19 -0.0000000000 0.0000000000
|
|
2 28 3 20 0.0000000000 0.0000000000
|
|
2 28 3 21 0.0000000000 -0.0000000000
|
|
2 28 3 22 0.0000000000 -0.0000000000
|
|
2 28 3 23 0.0000000000 0.0000000000
|
|
2 28 3 24 -0.0000000000 0.0000000000
|
|
2 28 3 25 0.0000000000 0.0000000000
|
|
2 28 3 26 -0.0000000000 0.0000000000
|
|
2 28 3 27 0.0000000000 0.0000000000
|
|
2 28 3 28 0.0000000000 0.0000000000
|
|
2 28 3 29 -0.0000000000 0.0000000000
|
|
|
|
3 28 1 1 -0.0000000000 0.0000000000
|
|
3 28 2 1 -0.0000000000 0.0000000000
|
|
3 28 3 1 0.0004448643 -0.0004371226
|
|
3 28 1 2 0.0000000000 -0.0000000000
|
|
3 28 2 2 0.0000000000 -0.0000000000
|
|
3 28 1 3 -0.0000000000 -0.0000000000
|
|
3 28 2 3 0.0000000000 -0.0000000000
|
|
3 28 1 4 0.0000000000 -0.0000000000
|
|
3 28 2 4 0.0000000000 -0.0000000000
|
|
3 28 1 5 0.0000000000 -0.0000000000
|
|
3 28 2 5 -0.0000000000 -0.0000000000
|
|
3 28 1 6 -0.0000000000 -0.0000000000
|
|
3 28 2 6 -0.0000000000 0.0000000000
|
|
3 28 3 6 -0.0007119923 0.0000037085
|
|
3 28 1 7 0.0000000000 0.0000000000
|
|
3 28 2 7 0.0000000000 -0.0000000000
|
|
3 28 1 8 0.0000000000 -0.0000000000
|
|
3 28 2 8 -0.0000000000 -0.0000000000
|
|
3 28 1 9 0.0000000000 0.0000000000
|
|
3 28 2 9 -0.0000000000 -0.0000000000
|
|
3 28 1 10 0.0000000000 0.0000000000
|
|
3 28 2 10 0.0000000000 -0.0000000000
|
|
3 28 1 11 -0.0000000000 -0.0000000000
|
|
3 28 2 11 -0.0000000000 -0.0000000000
|
|
3 28 3 11 0.0000153430 -0.0000294623
|
|
3 28 1 12 -0.0000000000 0.0000000000
|
|
3 28 2 12 -0.0000000000 -0.0000000000
|
|
3 28 1 13 0.0000000000 0.0000000000
|
|
3 28 2 13 0.0000000000 -0.0000000000
|
|
3 28 1 14 -0.0000000000 0.0000000000
|
|
3 28 2 14 0.0000000000 -0.0000000000
|
|
3 28 1 15 0.0000000000 -0.0000000000
|
|
3 28 2 15 0.0000000000 0.0000000000
|
|
3 28 1 16 -0.0000000000 0.0000000000
|
|
3 28 2 16 0.0000000000 -0.0000000000
|
|
3 28 3 16 -0.0000313364 -0.0000103714
|
|
3 28 1 17 0.0000000000 -0.0000000000
|
|
3 28 2 17 -0.0000000000 -0.0000000000
|
|
3 28 1 18 0.0000000000 0.0000000000
|
|
3 28 2 18 -0.0000000000 0.0000000000
|
|
3 28 1 19 -0.0000000000 -0.0000000000
|
|
3 28 2 19 -0.0000000000 0.0000000000
|
|
3 28 1 20 -0.0000000000 0.0000000000
|
|
3 28 2 20 0.0000000000 0.0000000000
|
|
3 28 1 21 0.0000000000 -0.0000000000
|
|
3 28 2 21 0.0000000000 -0.0000000000
|
|
3 28 1 22 -0.0000000000 0.0000000000
|
|
3 28 2 22 0.0000000000 -0.0000000000
|
|
3 28 1 23 0.0000000000 0.0000000000
|
|
3 28 2 23 0.0000000000 0.0000000000
|
|
3 28 1 24 0.0000000000 0.0000000000
|
|
3 28 2 24 -0.0000000000 0.0000000000
|
|
3 28 1 25 0.0000000000 -0.0000000000
|
|
3 28 2 25 0.0000000000 0.0000000000
|
|
3 28 1 26 0.0000000000 0.0000000000
|
|
3 28 2 26 -0.0000000000 0.0000000000
|
|
3 28 1 27 0.0000000000 0.0000000000
|
|
3 28 2 27 0.0000000000 0.0000000000
|
|
3 28 1 28 -0.0000000000 0.0000000000
|
|
3 28 2 28 0.0000000000 0.0000000000
|
|
3 28 1 29 -0.0000000000 -0.0000000000
|
|
3 28 2 29 -0.0000000000 0.0000000000
|
|
|
|
1 29 3 1 -0.0000001262 0.0000001220
|
|
1 29 3 2 0.0000000000 -0.0000000000
|
|
1 29 3 3 -0.0000000000 0.0000000000
|
|
1 29 3 4 -0.0000000000 0.0000000000
|
|
1 29 3 5 0.0000000000 0.0000000000
|
|
1 29 3 6 -0.0000000991 0.0000003823
|
|
1 29 3 7 -0.0000000000 -0.0000000000
|
|
1 29 3 8 -0.0000000000 0.0000000000
|
|
1 29 3 9 0.0000000000 -0.0000000000
|
|
1 29 3 10 -0.0000000000 -0.0000000000
|
|
1 29 3 11 -0.0000000447 -0.0000001473
|
|
1 29 3 12 -0.0000000000 0.0000000000
|
|
1 29 3 13 0.0000000000 0.0000000000
|
|
1 29 3 14 0.0000000000 0.0000000000
|
|
1 29 3 15 0.0000000000 0.0000000000
|
|
1 29 3 16 -0.0000000807 0.0000000302
|
|
1 29 3 17 -0.0000000000 0.0000000000
|
|
1 29 3 18 0.0000000000 0.0000000000
|
|
1 29 3 19 0.0000000000 0.0000000000
|
|
1 29 3 20 -0.0000000000 -0.0000000000
|
|
1 29 3 21 -0.0000000000 -0.0000000000
|
|
1 29 3 22 -0.0000000000 0.0000000000
|
|
1 29 3 23 0.0000000000 0.0000000000
|
|
1 29 3 24 -0.0000000000 0.0000000000
|
|
1 29 3 25 -0.0000000000 0.0000000000
|
|
1 29 3 26 0.0000000000 -0.0000000000
|
|
1 29 3 27 0.0000000000 -0.0000000000
|
|
1 29 3 28 -0.0000000000 0.0000000000
|
|
1 29 3 29 0.0000000000 0.0000000000
|
|
|
|
2 29 3 1 0.0000002903 -0.0000009529
|
|
2 29 3 2 0.0000000000 0.0000000000
|
|
2 29 3 3 0.0000000000 0.0000000000
|
|
2 29 3 4 -0.0000000000 0.0000000000
|
|
2 29 3 5 -0.0000000000 0.0000000000
|
|
2 29 3 6 -0.0000003540 -0.0000010868
|
|
2 29 3 7 0.0000000000 0.0000000000
|
|
2 29 3 8 -0.0000000000 -0.0000000000
|
|
2 29 3 9 0.0000000000 0.0000000000
|
|
2 29 3 10 -0.0000000000 0.0000000000
|
|
2 29 3 11 0.0000002866 0.0000001875
|
|
2 29 3 12 -0.0000000000 0.0000000000
|
|
2 29 3 13 0.0000000000 -0.0000000000
|
|
2 29 3 14 0.0000000000 0.0000000000
|
|
2 29 3 15 -0.0000000000 0.0000000000
|
|
2 29 3 16 0.0000001013 0.0000000287
|
|
2 29 3 17 0.0000000000 0.0000000000
|
|
2 29 3 18 -0.0000000000 -0.0000000000
|
|
2 29 3 19 -0.0000000000 0.0000000000
|
|
2 29 3 20 -0.0000000000 0.0000000000
|
|
2 29 3 21 -0.0000000000 0.0000000000
|
|
2 29 3 22 -0.0000000000 0.0000000000
|
|
2 29 3 23 -0.0000000000 0.0000000000
|
|
2 29 3 24 0.0000000000 0.0000000000
|
|
2 29 3 25 -0.0000000000 0.0000000000
|
|
2 29 3 26 0.0000000000 0.0000000000
|
|
2 29 3 27 0.0000000000 0.0000000000
|
|
2 29 3 28 -0.0000000000 -0.0000000000
|
|
2 29 3 29 0.0000000000 0.0000000000
|
|
|
|
3 29 1 1 0.0000000000 -0.0000000000
|
|
3 29 2 1 0.0000000000 -0.0000000000
|
|
3 29 3 1 -0.0000387159 0.0000034853
|
|
3 29 1 2 0.0000000000 -0.0000000000
|
|
3 29 2 2 0.0000000000 0.0000000000
|
|
3 29 1 3 -0.0000000000 0.0000000000
|
|
3 29 2 3 0.0000000000 0.0000000000
|
|
3 29 1 4 -0.0000000000 0.0000000000
|
|
3 29 2 4 -0.0000000000 0.0000000000
|
|
3 29 1 5 0.0000000000 0.0000000000
|
|
3 29 2 5 -0.0000000000 0.0000000000
|
|
3 29 1 6 -0.0000000000 0.0000000000
|
|
3 29 2 6 -0.0000000000 -0.0000000000
|
|
3 29 3 6 -0.0037818454 -0.0000004947
|
|
3 29 1 7 -0.0000000000 -0.0000000000
|
|
3 29 2 7 0.0000000000 0.0000000000
|
|
3 29 1 8 -0.0000000000 0.0000000000
|
|
3 29 2 8 -0.0000000000 -0.0000000000
|
|
3 29 1 9 0.0000000000 -0.0000000000
|
|
3 29 2 9 0.0000000000 0.0000000000
|
|
3 29 1 10 -0.0000000000 -0.0000000000
|
|
3 29 2 10 -0.0000000000 0.0000000000
|
|
3 29 1 11 -0.0000000000 0.0000000000
|
|
3 29 2 11 0.0000000000 -0.0000000000
|
|
3 29 3 11 0.0000150373 0.0000204733
|
|
3 29 1 12 -0.0000000000 0.0000000000
|
|
3 29 2 12 -0.0000000000 0.0000000000
|
|
3 29 1 13 0.0000000000 0.0000000000
|
|
3 29 2 13 0.0000000000 -0.0000000000
|
|
3 29 1 14 0.0000000000 0.0000000000
|
|
3 29 2 14 0.0000000000 0.0000000000
|
|
3 29 1 15 0.0000000000 0.0000000000
|
|
3 29 2 15 -0.0000000000 0.0000000000
|
|
3 29 1 16 0.0000000000 0.0000000000
|
|
3 29 2 16 -0.0000000000 0.0000000000
|
|
3 29 3 16 0.0000365168 0.0000002674
|
|
3 29 1 17 -0.0000000000 0.0000000000
|
|
3 29 2 17 0.0000000000 0.0000000000
|
|
3 29 1 18 0.0000000000 0.0000000000
|
|
3 29 2 18 -0.0000000000 -0.0000000000
|
|
3 29 1 19 0.0000000000 0.0000000000
|
|
3 29 2 19 -0.0000000000 0.0000000000
|
|
3 29 1 20 -0.0000000000 -0.0000000000
|
|
3 29 2 20 -0.0000000000 0.0000000000
|
|
3 29 1 21 -0.0000000000 -0.0000000000
|
|
3 29 2 21 -0.0000000000 0.0000000000
|
|
3 29 1 22 -0.0000000000 0.0000000000
|
|
3 29 2 22 -0.0000000000 0.0000000000
|
|
3 29 1 23 0.0000000000 0.0000000000
|
|
3 29 2 23 -0.0000000000 0.0000000000
|
|
3 29 1 24 -0.0000000000 0.0000000000
|
|
3 29 2 24 0.0000000000 0.0000000000
|
|
3 29 1 25 -0.0000000000 0.0000000000
|
|
3 29 2 25 -0.0000000000 0.0000000000
|
|
3 29 1 26 0.0000000000 -0.0000000000
|
|
3 29 2 26 0.0000000000 0.0000000000
|
|
3 29 1 27 0.0000000000 -0.0000000000
|
|
3 29 2 27 0.0000000000 0.0000000000
|
|
3 29 1 28 -0.0000000000 0.0000000000
|
|
3 29 2 28 -0.0000000000 -0.0000000000
|
|
3 29 1 29 0.0000000000 0.0000000000
|
|
3 29 2 29 0.0000000000 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.37500 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08 1.261302E-08
|
|
1.261302E-08 1.261302E-08 1.261302E-08 4.103151E-04 4.160516E-04
|
|
4.475724E-04 4.528849E-04
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 2.768237E-03
|
|
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
|
|
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
|
|
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
|
|
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
|
|
- 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03 2.768237E-03
|
|
- 2.768237E-03 2.768238E-03 2.768238E-03 9.005375E+01 9.131277E+01
|
|
- 9.823078E+01 9.939675E+01
|
|
chkph3 : WARNING -
|
|
The dynamical matrix was incomplete : phonon frequencies may be wrong ...
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode1 1
|
|
- iomode2 0
|
|
acell 2.2676713595E+01 1.5117809063E+01 7.5589045315E+00 Bohr
|
|
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
|
|
autoparal 1
|
|
bandpp1 2
|
|
bandpp2 1
|
|
chksymbreak 0
|
|
diemac 3.00000000E+01
|
|
ecut 8.00000000E+00 Hartree
|
|
etotal1 -7.7905979678E+02
|
|
etotal2 2.4422449747E+00
|
|
fcart1 1.2550843984E-03 2.2184882157E-04 -7.1973657205E-33
|
|
2.9909025448E-20 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 4.5780875013E-04 -7.1973657205E-33
|
|
-1.7713639225E-03 -1.1963610179E-19 -7.1973657205E-33
|
|
1.2550843984E-03 -2.2184882157E-04 -7.1973657205E-33
|
|
2.9909025448E-20 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 -4.5780875013E-04 -7.1973657205E-33
|
|
2.6257379552E-03 -1.1963610179E-19 -7.1973657205E-33
|
|
-1.2550843984E-03 2.2184882157E-04 -7.1973657205E-33
|
|
3.2135932893E-04 -1.1963610179E-19 2.0152624017E-31
|
|
1.5425427662E-05 -1.1963610179E-19 -7.1973657205E-33
|
|
6.1194134339E-03 -8.0229406054E-03 -7.1973657205E-33
|
|
1.7713639225E-03 -1.1963610179E-19 -7.1973657205E-33
|
|
-1.2550843984E-03 -2.2184882157E-04 -7.1973657205E-33
|
|
-2.7153175538E-02 -1.1963610179E-19 -7.1973657205E-33
|
|
1.9252247013E-02 -1.1963610179E-19 -7.1973657205E-33
|
|
6.1194134339E-03 8.0229406054E-03 -7.1973657205E-33
|
|
-2.6257379552E-03 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 -9.9259224302E-03 -7.1973657205E-33
|
|
-3.2135932893E-04 -1.1963610179E-19 -7.1973657205E-33
|
|
-1.5425427662E-05 -1.1963610179E-19 -7.1973657205E-33
|
|
-6.1194134339E-03 -8.0229406054E-03 -7.1973657205E-33
|
|
2.9909025448E-20 -1.1963610179E-19 -7.1973657205E-33
|
|
2.9909025448E-20 9.9259224302E-03 -7.1973657205E-33
|
|
2.7153175538E-02 -1.1963610179E-19 -7.1973657205E-33
|
|
-1.9252247013E-02 -1.1963610179E-19 -7.1973657205E-33
|
|
-6.1194134339E-03 8.0229406054E-03 -7.1973657205E-33
|
|
fcart2 0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+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
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg1 401
|
|
- fftalg2 112
|
|
getwfk1 0
|
|
getwfk2 1
|
|
densfor_pred1 6
|
|
densfor_pred2 2
|
|
iscf1 17
|
|
iscf2 7
|
|
ixc -1012
|
|
jdtset 1 2
|
|
kpt1 6.25000000E-02 6.25000000E-02 5.00000000E-01
|
|
1.87500000E-01 6.25000000E-02 5.00000000E-01
|
|
3.12500000E-01 6.25000000E-02 5.00000000E-01
|
|
4.37500000E-01 6.25000000E-02 5.00000000E-01
|
|
6.25000000E-02 1.87500000E-01 5.00000000E-01
|
|
1.87500000E-01 1.87500000E-01 5.00000000E-01
|
|
3.12500000E-01 1.87500000E-01 5.00000000E-01
|
|
4.37500000E-01 1.87500000E-01 5.00000000E-01
|
|
6.25000000E-02 3.12500000E-01 5.00000000E-01
|
|
1.87500000E-01 3.12500000E-01 5.00000000E-01
|
|
3.12500000E-01 3.12500000E-01 5.00000000E-01
|
|
4.37500000E-01 3.12500000E-01 5.00000000E-01
|
|
6.25000000E-02 4.37500000E-01 5.00000000E-01
|
|
1.87500000E-01 4.37500000E-01 5.00000000E-01
|
|
3.12500000E-01 4.37500000E-01 5.00000000E-01
|
|
4.37500000E-01 4.37500000E-01 5.00000000E-01
|
|
kpt2 6.25000000E-02 6.25000000E-02 5.00000000E-01
|
|
1.87500000E-01 6.25000000E-02 5.00000000E-01
|
|
3.12500000E-01 6.25000000E-02 5.00000000E-01
|
|
4.37500000E-01 6.25000000E-02 5.00000000E-01
|
|
-4.37500000E-01 6.25000000E-02 5.00000000E-01
|
|
-3.12500000E-01 6.25000000E-02 5.00000000E-01
|
|
-1.87500000E-01 6.25000000E-02 5.00000000E-01
|
|
-6.25000000E-02 6.25000000E-02 5.00000000E-01
|
|
6.25000000E-02 1.87500000E-01 5.00000000E-01
|
|
1.87500000E-01 1.87500000E-01 5.00000000E-01
|
|
3.12500000E-01 1.87500000E-01 5.00000000E-01
|
|
4.37500000E-01 1.87500000E-01 5.00000000E-01
|
|
-4.37500000E-01 1.87500000E-01 5.00000000E-01
|
|
-3.12500000E-01 1.87500000E-01 5.00000000E-01
|
|
-1.87500000E-01 1.87500000E-01 5.00000000E-01
|
|
-6.25000000E-02 1.87500000E-01 5.00000000E-01
|
|
6.25000000E-02 3.12500000E-01 5.00000000E-01
|
|
1.87500000E-01 3.12500000E-01 5.00000000E-01
|
|
3.12500000E-01 3.12500000E-01 5.00000000E-01
|
|
4.37500000E-01 3.12500000E-01 5.00000000E-01
|
|
-4.37500000E-01 3.12500000E-01 5.00000000E-01
|
|
-3.12500000E-01 3.12500000E-01 5.00000000E-01
|
|
-1.87500000E-01 3.12500000E-01 5.00000000E-01
|
|
-6.25000000E-02 3.12500000E-01 5.00000000E-01
|
|
6.25000000E-02 4.37500000E-01 5.00000000E-01
|
|
1.87500000E-01 4.37500000E-01 5.00000000E-01
|
|
3.12500000E-01 4.37500000E-01 5.00000000E-01
|
|
4.37500000E-01 4.37500000E-01 5.00000000E-01
|
|
-4.37500000E-01 4.37500000E-01 5.00000000E-01
|
|
-3.12500000E-01 4.37500000E-01 5.00000000E-01
|
|
-1.87500000E-01 4.37500000E-01 5.00000000E-01
|
|
-6.25000000E-02 4.37500000E-01 5.00000000E-01
|
|
6.25000000E-02 -4.37500000E-01 5.00000000E-01
|
|
1.87500000E-01 -4.37500000E-01 5.00000000E-01
|
|
3.12500000E-01 -4.37500000E-01 5.00000000E-01
|
|
4.37500000E-01 -4.37500000E-01 5.00000000E-01
|
|
-4.37500000E-01 -4.37500000E-01 5.00000000E-01
|
|
-3.12500000E-01 -4.37500000E-01 5.00000000E-01
|
|
-1.87500000E-01 -4.37500000E-01 5.00000000E-01
|
|
-6.25000000E-02 -4.37500000E-01 5.00000000E-01
|
|
6.25000000E-02 -3.12500000E-01 5.00000000E-01
|
|
1.87500000E-01 -3.12500000E-01 5.00000000E-01
|
|
3.12500000E-01 -3.12500000E-01 5.00000000E-01
|
|
4.37500000E-01 -3.12500000E-01 5.00000000E-01
|
|
-4.37500000E-01 -3.12500000E-01 5.00000000E-01
|
|
-3.12500000E-01 -3.12500000E-01 5.00000000E-01
|
|
-1.87500000E-01 -3.12500000E-01 5.00000000E-01
|
|
-6.25000000E-02 -3.12500000E-01 5.00000000E-01
|
|
6.25000000E-02 -1.87500000E-01 5.00000000E-01
|
|
1.87500000E-01 -1.87500000E-01 5.00000000E-01
|
|
outvar_i_n : Printing only first 50 k-points.
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptrlatt 8 0 0 0 8 0 0 0 1
|
|
kptrlen 7.55890453E+00
|
|
P mkmem1 1
|
|
P mkmem2 2
|
|
P mkqmem1 1
|
|
P mkqmem2 2
|
|
P mk1mem1 1
|
|
P mk1mem2 2
|
|
natom 29
|
|
nband1 128
|
|
nband2 128
|
|
nbdbuf 11
|
|
ndtset 2
|
|
ngfft 60 40 20
|
|
ngfftdg1 72 48 24
|
|
ngfftdg2 72 45 24
|
|
nkpt1 16
|
|
nkpt2 64
|
|
- npfft1 2
|
|
- npfft2 1
|
|
- npkpt1 16
|
|
- npkpt2 1
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nstep 50
|
|
nsym 8
|
|
ntypat 3
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
paral_kgb1 1
|
|
paral_kgb2 0
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
pawmixdg1 1
|
|
pawmixdg2 0
|
|
prtden 0
|
|
prteig 0
|
|
prtwf1 1
|
|
prtwf2 0
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 3.75000000E-01 0.00000000E+00
|
|
rfdir1 0 0 0
|
|
rfdir2 0 0 1
|
|
rfphon1 0
|
|
rfphon2 1
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 47
|
|
strten1 6.0946792954E-03 6.1521246215E-03 7.8253645126E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.3333333 0.5000000 0.0000000
|
|
0.3333333 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
|
|
0.3333333 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.5000000 0.0000000 0.3333333 0.0000000 0.0000000
|
|
toldfe1 0.00000000E+00 Hartree
|
|
toldfe2 1.00000000E-08 Hartree
|
|
tolwfr1 1.00000000E-12
|
|
tolwfr2 0.00000000E+00
|
|
typat 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3 1 2 3 3 3
|
|
1 2 3 3 3 1 2 3 3
|
|
useylm 1
|
|
wfoptalg1 14
|
|
wfoptalg2 10
|
|
wtk1 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
wtk2 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
|
|
0.01563 0.01563
|
|
outvars : Printing only first 50 k-points.
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
2.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 4.0000000000E+00 2.0000000000E+00
|
|
0.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
6.0000000000E+00 2.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 0.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
6.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
6.0000000000E+00 4.0000000000E+00 2.0000000000E+00
|
|
4.0000000000E+00 6.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 2.0000000000E+00 2.0000000000E+00
|
|
1.0000000000E+01 2.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 0.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 2.0000000000E+00 2.0000000000E+00
|
|
8.0000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 6.0000000000E+00 2.0000000000E+00
|
|
1.0000000000E+01 6.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+01 4.0000000000E+00 2.0000000000E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7794522658E+00 3.7794522658E+00 3.7794522658E+00
|
|
3.7794522658E+00 3.7794522658E+00 0.0000000000E+00
|
|
3.7794522658E+00 0.0000000000E+00 3.7794522658E+00
|
|
0.0000000000E+00 3.7794522658E+00 3.7794522658E+00
|
|
0.0000000000E+00 7.5589045315E+00 0.0000000000E+00
|
|
3.7794522658E+00 1.1338356797E+01 3.7794522658E+00
|
|
3.7794522658E+00 1.1338356797E+01 0.0000000000E+00
|
|
3.7794522658E+00 7.5589045315E+00 3.7794522658E+00
|
|
0.0000000000E+00 1.1338356797E+01 3.7794522658E+00
|
|
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.1338356797E+01 3.7794522658E+00 3.7794522658E+00
|
|
1.1338356797E+01 3.7794522658E+00 0.0000000000E+00
|
|
1.1338356797E+01 0.0000000000E+00 3.7794522658E+00
|
|
7.5589045315E+00 3.7794522658E+00 3.7794522658E+00
|
|
7.5589045315E+00 7.5589045315E+00 0.0000000000E+00
|
|
1.1338356797E+01 1.1338356797E+01 3.7794522658E+00
|
|
1.1338356797E+01 1.1338356797E+01 0.0000000000E+00
|
|
1.1338356797E+01 7.5589045315E+00 3.7794522658E+00
|
|
7.5589045315E+00 1.1338356797E+01 3.7794522658E+00
|
|
1.5117809063E+01 0.0000000000E+00 0.0000000000E+00
|
|
1.8897261329E+01 3.7794522658E+00 3.7794522658E+00
|
|
1.8897261329E+01 3.7794522658E+00 0.0000000000E+00
|
|
1.8897261329E+01 0.0000000000E+00 3.7794522658E+00
|
|
1.5117809063E+01 3.7794522658E+00 3.7794522658E+00
|
|
1.5117809063E+01 7.5589045315E+00 0.0000000000E+00
|
|
1.8897261329E+01 1.1338356797E+01 3.7794522658E+00
|
|
1.8897261329E+01 1.1338356797E+01 0.0000000000E+00
|
|
1.8897261329E+01 7.5589045315E+00 3.7794522658E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6666666667E-01 2.5000000000E-01 5.0000000000E-01
|
|
1.6666666667E-01 2.5000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 0.0000000000E+00 5.0000000000E-01
|
|
0.0000000000E+00 2.5000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 7.5000000000E-01 5.0000000000E-01
|
|
1.6666666667E-01 7.5000000000E-01 0.0000000000E+00
|
|
1.6666666667E-01 5.0000000000E-01 5.0000000000E-01
|
|
0.0000000000E+00 7.5000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 2.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 2.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
3.3333333333E-01 2.5000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 5.0000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 7.5000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 7.5000000000E-01 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
3.3333333333E-01 7.5000000000E-01 5.0000000000E-01
|
|
6.6666666667E-01 0.0000000000E+00 0.0000000000E+00
|
|
8.3333333333E-01 2.5000000000E-01 5.0000000000E-01
|
|
8.3333333333E-01 2.5000000000E-01 0.0000000000E+00
|
|
8.3333333333E-01 0.0000000000E+00 5.0000000000E-01
|
|
6.6666666667E-01 2.5000000000E-01 5.0000000000E-01
|
|
6.6666666667E-01 5.0000000000E-01 0.0000000000E+00
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8.3333333333E-01 7.5000000000E-01 5.0000000000E-01
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8.3333333333E-01 7.5000000000E-01 0.0000000000E+00
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8.3333333333E-01 5.0000000000E-01 5.0000000000E-01
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znucl 56.00000 22.00000 8.00000
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================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
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The users of ABINIT have little formal obligations with respect to the ABINIT group
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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However, it is common practice in the scientific literature,
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to acknowledge the efforts of people that have made the research possible.
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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corresponding to implementations inside of ABINIT that you have used in the present run.
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Note also that it will be of great value to readers of publications presenting these results,
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to read papers enabling them to understand the theoretical formalism and details
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of the ABINIT implementation.
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
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-
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- [1] Projector augmented-wave approach to density-functional perturbation theory.
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- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
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- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
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- at the density-functional perturbation theory level.
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- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
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- Comment : to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
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- Strong suggestion to cite these papers.
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-
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- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
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- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
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- Comment : PAW calculations. Strong suggestion to cite this paper.
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-
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- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
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- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
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- Comment : to be cited when LibXC is used (negative value of ixc)
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- Strong suggestion to cite this paper.
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-
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- [4] Large scale ab initio calculations based on three levels of parallelization
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- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
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- Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).
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- Strong suggestion to cite this paper in your publications.
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- This paper is also available at http://www.arxiv.org/abs/0707.3405
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-
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- [5] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xue, A.Zhou, J.W.Zwanziger.
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- Comment : the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/about/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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-
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- [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
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- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
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- Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
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-
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- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
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- interatomic force constants from density-functional perturbation theory,
|
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- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
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- Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
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-
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- [8] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
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- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
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- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
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|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
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- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
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- 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.
|
|
-
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- [9] A brief introduction to the ABINIT software package.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
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- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
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- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
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- 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.
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|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
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- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
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- the licence allows the authors to put it on the Web).
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-
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- Proc. 0 individual time (sec): cpu= 577.8 wall= 585.7
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 2 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 18511.7 wall= 18742.0
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