mirror of https://github.com/abinit/abinit.git
9091 lines
533 KiB
Plaintext
9091 lines
533 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 15h21 )
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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 = 54 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 = 224 nfft = 9720 nkpt = 16
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Pmy_natom= 1
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 72 nfftf = 20736
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================================================================================
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P This job should need less than 20.703 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 28.002 Mbytes ; DEN or POT disk file : 0.160 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 = 50 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 = 1
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- mkqmem = 1 mk1mem = 1 mpw = 1838
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nfft = 32400 nkpt = 64
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Pmy_natom= 1
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================================================================================
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P This job should need less than 111.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 229.752 Mbytes ; DEN or POT disk file : 0.249 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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chksymbreak 0
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diemac 3.00000000E+01
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ecut 6.00000000E+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 mkmem 1
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P mkqmem 1
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P mk1mem 1
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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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ngfft1 54 36 20
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ngfft2 50 36 18
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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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- npband1 2
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- npband2 1
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- npfft1 4
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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
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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
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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
|
|
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
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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
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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
|
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1.1338356797E+01 1.1338356797E+01 0.0000000000E+00
|
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1.1338356797E+01 7.5589045315E+00 3.7794522658E+00
|
|
7.5589045315E+00 1.1338356797E+01 3.7794522658E+00
|
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1.5117809063E+01 0.0000000000E+00 0.0000000000E+00
|
|
1.8897261329E+01 3.7794522658E+00 3.7794522658E+00
|
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1.8897261329E+01 3.7794522658E+00 0.0000000000E+00
|
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1.8897261329E+01 0.0000000000E+00 3.7794522658E+00
|
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1.5117809063E+01 3.7794522658E+00 3.7794522658E+00
|
|
1.5117809063E+01 7.5589045315E+00 0.0000000000E+00
|
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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 = 128
|
|
|
|
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= 54 36 20
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.15960
|
|
|
|
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 222.125 222.118
|
|
|
|
================================================================================
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -771.45512448792 -7.715E+02 3.213E-03 1.509E+02
|
|
ETOT 2 -768.89621415318 2.559E+00 1.392E-05 8.181E+00
|
|
ETOT 3 -768.75321997897 1.430E-01 2.619E-02 3.736E-01
|
|
ETOT 4 -768.79237828461 -3.916E-02 3.582E-04 7.052E-02
|
|
ETOT 5 -768.78597758855 6.401E-03 1.679E-03 4.099E-03
|
|
ETOT 6 -768.79233003664 -6.352E-03 1.513E-06 9.361E-04
|
|
ETOT 7 -768.79232700817 3.028E-06 3.018E-06 1.055E-04
|
|
ETOT 8 -768.79233724212 -1.023E-05 4.135E-07 4.104E-05
|
|
ETOT 9 -768.79233973105 -2.489E-06 1.599E-07 2.707E-06
|
|
ETOT 10 -768.79233982083 -8.979E-08 4.873E-07 1.122E-06
|
|
ETOT 11 -768.79234048822 -6.674E-07 7.371E-09 6.110E-07
|
|
ETOT 12 -768.79234051958 -3.136E-08 5.870E-08 6.600E-08
|
|
ETOT 13 -768.79234060079 -8.121E-08 8.687E-10 5.485E-08
|
|
ETOT 14 -768.79234061842 -1.763E-08 1.704E-10 7.367E-09
|
|
ETOT 15 -768.79234061977 -1.356E-09 1.492E-10 5.871E-09
|
|
ETOT 16 -768.79234062039 -6.140E-10 9.049E-10 6.792E-10
|
|
ETOT 17 -768.79234062176 -1.372E-09 9.828E-13 3.168E-10
|
|
|
|
At SCF step 17 max residual= 9.83E-13 < tolwfr= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.16422531E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16337856E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.31918411E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.31519 6.67803710
|
|
2 2.30000 10.48105645
|
|
3 1.41465 4.24335002
|
|
4 1.41465 4.30153812
|
|
5 1.41465 4.30135765
|
|
6 2.31519 6.67803710
|
|
7 2.30000 10.48250915
|
|
8 1.41465 4.24323309
|
|
9 1.41465 4.30153812
|
|
10 1.41465 4.29804203
|
|
11 2.31519 6.67803710
|
|
12 2.30000 10.47740255
|
|
13 1.41465 4.24233738
|
|
14 1.41465 4.29657556
|
|
15 1.41465 4.30135765
|
|
16 2.31519 6.67803710
|
|
17 2.30000 10.39000438
|
|
18 1.41465 4.23212025
|
|
19 1.41465 4.29657556
|
|
20 1.41465 4.29804203
|
|
21 2.31519 6.68131452
|
|
22 2.30000 10.47740255
|
|
23 1.41465 4.24233738
|
|
24 1.41465 4.29657556
|
|
25 1.41465 4.29755497
|
|
26 2.31519 6.68131452
|
|
27 2.30000 10.39000438
|
|
28 1.41465 4.23212025
|
|
29 1.41465 4.29657556
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 16.351712820372189
|
|
Compensation charge over fine fft grid = 16.351100149326580
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.48842 0.07352 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 ...
|
|
0.07352 0.01052 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00004 -0.00001 -0.15261 0.00000 0.00001 -0.00487 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.15257 0.00000 0.00000 -0.00499 0.00000 0.00000 -0.00001 0.00000 0.00000 ...
|
|
0.00001 0.00000 0.00001 0.00000 -0.15262 0.00000 0.00000 -0.00487 -0.00001 0.00000 -0.00000 0.00000 ...
|
|
-0.00001 -0.00001 -0.00487 0.00000 0.00000 -1.12856 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00499 0.00000 0.00000 -1.12870 0.00000 0.00000 -0.00001 0.00000 -0.00000 ...
|
|
-0.00001 -0.00000 0.00000 0.00000 -0.00487 0.00001 0.00000 -1.12856 -0.00001 0.00000 0.00000 0.00000 ...
|
|
0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.02906 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.02905 0.00000 0.00000 ...
|
|
0.00003 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.02907 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.02906 ...
|
|
... only 12 components have been written...
|
|
Atom # 29
|
|
0.65630 -1.95084 0.00002 0.00000 -0.00001 -0.00015 0.00000 0.00009
|
|
-1.95084 5.87907 -0.00006 0.00000 0.00004 0.00039 0.00000 -0.00023
|
|
0.00002 -0.00006 -0.38380 0.00000 0.00002 1.31478 0.00000 -0.00009
|
|
0.00000 0.00000 0.00000 -0.38221 0.00000 0.00000 1.30673 0.00000
|
|
-0.00001 0.00004 0.00002 0.00000 -0.38261 -0.00009 0.00000 1.30889
|
|
-0.00015 0.00039 1.31478 0.00000 -0.00009 -2.18569 0.00000 0.00046
|
|
0.00000 0.00000 0.00000 1.30673 0.00000 0.00000 -2.14654 0.00000
|
|
0.00009 -0.00023 -0.00009 0.00000 1.30889 0.00046 0.00000 -2.15770
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
2.02548 0.04179 0.00066 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00073 0.00000 0.01498 0.00000 ...
|
|
0.04179 0.06630 -0.00107 0.00000 -0.00008 0.00000 0.00000 -0.00002 -0.00070 0.00000 -0.01122 0.00000 ...
|
|
0.00066 -0.00107 2.00344 0.00000 -0.00035 0.01711 0.00000 0.00002 -0.00071 0.00000 0.00082 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.96106 0.00000 0.00000 0.01717 0.00000 0.00000 -0.00088 0.00000 -0.00096 ...
|
|
0.00001 -0.00008 -0.00035 0.00000 2.00427 0.00004 0.00000 0.01702 -0.00112 0.00000 0.00008 0.00000 ...
|
|
-0.00004 0.00000 0.01711 0.00000 0.00004 0.00064 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.01717 0.00000 0.00000 0.00067 0.00000 0.00000 0.00004 0.00000 -0.00001 ...
|
|
0.00000 -0.00002 0.00002 0.00000 0.01702 -0.00000 0.00000 0.00064 -0.00003 0.00000 0.00002 0.00000 ...
|
|
0.00073 -0.00070 -0.00071 0.00000 -0.00112 -0.00000 0.00000 -0.00003 0.05919 0.00000 0.00076 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00088 0.00000 0.00000 0.00004 0.00000 0.00000 0.08234 0.00000 -0.00044 ...
|
|
0.01498 -0.01122 0.00082 0.00000 0.00008 -0.00000 0.00000 0.00002 0.00076 0.00000 0.02011 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.00096 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00044 0.00000 0.08098 ...
|
|
... only 12 components have been written...
|
|
Atom # 29
|
|
2.32232 0.06943 -0.00149 0.00000 0.00297 -0.00016 0.00000 0.00033
|
|
0.06943 0.00251 -0.00003 0.00000 0.00030 0.00001 0.00000 0.00002
|
|
-0.00149 -0.00003 2.63787 0.00000 0.00961 0.25491 0.00000 0.00086
|
|
0.00000 0.00000 0.00000 2.76129 0.00000 0.00000 0.26250 0.00000
|
|
0.00297 0.00030 0.00961 0.00000 2.57275 0.00093 0.00000 0.24695
|
|
-0.00016 0.00001 0.25491 0.00000 0.00093 0.02467 0.00000 0.00008
|
|
0.00000 0.00000 0.00000 0.26250 0.00000 0.00000 0.02498 0.00000
|
|
0.00033 0.00002 0.00086 0.00000 0.24695 0.00008 0.00000 0.02373
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 6.0571E-08; max= 1.2622E-05
|
|
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= 1.1762E-01; max dE/dt= 6.2732E-01; dE/dt below (all hartree)
|
|
1 0.004737647737 -0.009229185728 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
3 0.000000000000 0.000000000000 0.000000000000
|
|
4 0.000000000000 0.002356313021 0.000000000000
|
|
5 0.008810085621 0.000000000000 0.000000000000
|
|
6 0.004737647737 0.009229185728 0.000000000000
|
|
7 0.000000000000 0.000000000000 0.000000000000
|
|
8 0.000000000000 0.000000000000 0.000000000000
|
|
9 0.000000000000 -0.002356313021 0.000000000000
|
|
10 0.110945193790 0.000000000000 0.000000000000
|
|
11 -0.004737647737 -0.009229185728 0.000000000000
|
|
12 -0.053282759772 0.000000000000 0.000000000000
|
|
13 0.027705105421 0.000000000000 0.000000000000
|
|
14 -0.061943647753 0.113476333351 0.000000000000
|
|
15 -0.008810085621 0.000000000000 0.000000000000
|
|
16 -0.004737647737 0.009229185728 0.000000000000
|
|
17 -0.627316219263 0.000000000000 0.000000000000
|
|
18 -0.277465958266 0.000000000000 0.000000000000
|
|
19 -0.061943647753 -0.113476333351 -0.000000000000
|
|
20 -0.110945193790 0.000000000000 0.000000000000
|
|
21 0.000000000000 0.285723412005 0.000000000000
|
|
22 0.053282759772 0.000000000000 0.000000000000
|
|
23 -0.027705105421 0.000000000000 0.000000000000
|
|
24 0.061943647753 0.113476333351 0.000000000000
|
|
25 0.000000000000 0.000000000000 0.000000000000
|
|
26 0.000000000000 -0.285723412005 0.000000000000
|
|
27 0.627316219263 0.000000000000 0.000000000000
|
|
28 0.277465958266 0.000000000000 0.000000000000
|
|
29 0.061943647753 -0.113476333351 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 -0.00020892126707 0.00061048434263 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 -0.00015586339336 0.00000000000000
|
|
5 -0.00038850804305 0.00000000000000 0.00000000000000
|
|
6 -0.00020892126707 -0.00061048434263 0.00000000000000
|
|
7 0.00000000000000 0.00000000000000 0.00000000000000
|
|
8 0.00000000000000 0.00000000000000 0.00000000000000
|
|
9 0.00000000000000 0.00015586339336 0.00000000000000
|
|
10 -0.00489247232969 0.00000000000000 0.00000000000000
|
|
11 0.00020892126707 0.00061048434263 0.00000000000000
|
|
12 0.00234966850683 0.00000000000000 0.00000000000000
|
|
13 -0.00122174252920 0.00000000000000 0.00000000000000
|
|
14 0.00273159721732 -0.00750613616548 0.00000000000000
|
|
15 0.00038850804305 0.00000000000000 0.00000000000000
|
|
16 0.00020892126707 -0.00061048434263 0.00000000000000
|
|
17 0.02766345381772 0.00000000000000 0.00000000000000
|
|
18 0.01223572177282 0.00000000000000 0.00000000000000
|
|
19 0.00273159721732 0.00750613616548 0.00000000000000
|
|
20 0.00489247232969 0.00000000000000 0.00000000000000
|
|
21 0.00000000000000 -0.01889978969921 0.00000000000000
|
|
22 -0.00234966850683 0.00000000000000 0.00000000000000
|
|
23 0.00122174252920 0.00000000000000 0.00000000000000
|
|
24 -0.00273159721732 -0.00750613616548 0.00000000000000
|
|
25 0.00000000000000 0.00000000000000 0.00000000000000
|
|
26 0.00000000000000 0.01889978969921 0.00000000000000
|
|
27 -0.02766345381772 0.00000000000000 0.00000000000000
|
|
28 -0.01223572177282 0.00000000000000 0.00000000000000
|
|
29 -0.00273159721732 0.00750613616548 -0.00000000000000
|
|
frms,max,avg= 5.7370480E-03 2.7663454E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.01074316259766 0.03139236444451 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
3 0.00000000000000 0.00000000000000 0.00000000000000
|
|
4 0.00000000000000 -0.00801481726258 0.00000000000000
|
|
5 -0.01997788514037 0.00000000000000 0.00000000000000
|
|
6 -0.01074316259766 -0.03139236444451 0.00000000000000
|
|
7 0.00000000000000 0.00000000000000 0.00000000000000
|
|
8 0.00000000000000 0.00000000000000 0.00000000000000
|
|
9 0.00000000000000 0.00801481726258 0.00000000000000
|
|
10 -0.25158102130371 0.00000000000000 0.00000000000000
|
|
11 0.01074316259766 0.03139236444451 0.00000000000000
|
|
12 0.12082480243914 0.00000000000000 0.00000000000000
|
|
13 -0.06282452154127 0.00000000000000 0.00000000000000
|
|
14 0.14046436472470 -0.38598100823053 0.00000000000000
|
|
15 0.01997788514037 0.00000000000000 0.00000000000000
|
|
16 0.01074316259766 -0.03139236444451 0.00000000000000
|
|
17 1.42251187033023 0.00000000000000 0.00000000000000
|
|
18 0.62918605820457 0.00000000000000 0.00000000000000
|
|
19 0.14046436472470 0.38598100823053 0.00000000000000
|
|
20 0.25158102130371 0.00000000000000 0.00000000000000
|
|
21 0.00000000000000 -0.97186618023245 0.00000000000000
|
|
22 -0.12082480243914 0.00000000000000 0.00000000000000
|
|
23 0.06282452154127 0.00000000000000 0.00000000000000
|
|
24 -0.14046436472470 -0.38598100823053 0.00000000000000
|
|
25 0.00000000000000 0.00000000000000 0.00000000000000
|
|
26 0.00000000000000 0.97186618023245 0.00000000000000
|
|
27 -1.42251187033023 0.00000000000000 0.00000000000000
|
|
28 -0.62918605820457 0.00000000000000 0.00000000000000
|
|
29 -0.14046436472470 0.38598100823053 -0.00000000000000
|
|
frms,max,avg= 2.9501085E-01 1.4225119E+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) = 0.28228 Average Vxc (hartree)= -0.42995
|
|
Eigenvalues (hartree) for nkpt= 16 k points:
|
|
kpt# 1, nband=128, wtk= 0.06250, kpt= 0.0625 0.0625 0.5000 (reduced coord)
|
|
-1.95152 -1.95124 -1.95116 -1.95113 -1.94619 -1.94619 -1.07217 -1.06866
|
|
-1.06722 -1.06715 -1.06498 -1.06429 -1.06376 -1.06267 -1.06262 -1.06235
|
|
-1.06171 -1.06139 -1.06029 -1.06015 -1.05864 -1.05791 -1.05038 -1.04928
|
|
-0.75040 -0.74766 -0.74586 -0.74443 -0.73841 -0.73479 -0.63481 -0.63479
|
|
-0.63318 -0.63182 -0.63072 -0.62833 -0.62361 -0.61591 -0.61454 -0.61116
|
|
-0.60579 -0.60097 -0.60012 -0.59686 -0.59656 -0.59533 -0.59521 -0.23322
|
|
-0.23128 -0.22913 -0.22603 -0.22444 -0.22202 -0.21395 -0.21329 -0.21041
|
|
-0.20997 -0.20897 -0.20690 -0.20026 -0.19965 -0.19732 -0.19445 -0.18871
|
|
-0.18478 -0.03215 -0.03103 -0.02740 -0.02645 -0.02508 -0.01983 -0.01168
|
|
0.00333 0.01663 0.02101 0.02802 0.02981 0.03115 0.04224 0.04426
|
|
0.04960 0.04980 0.05215 0.05348 0.05651 0.06197 0.06240 0.06556
|
|
0.06659 0.06949 0.07093 0.07613 0.07816 0.08120 0.08498 0.09067
|
|
0.09818 0.10622 0.10920 0.12986 0.13082 0.13116 0.13874 0.14549
|
|
0.15030 0.15573 0.15879 0.16013 0.17375 0.17585 0.18020 0.18426
|
|
0.18744 0.19099 0.19171 0.19212 0.26236 0.27855 0.31532 0.32212
|
|
0.33563 0.33660 0.33784 0.34192 0.34296 0.34442 0.34808 0.35262
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Components of total free energy (in Hartree) :
|
|
|
|
Kinetic energy = 2.31083317794050E+02
|
|
Hartree energy = 1.58539578451454E+02
|
|
XC energy = -1.07178949647891E+02
|
|
Ewald energy = -6.00042810902512E+02
|
|
PspCore energy = 5.28558715010256E+01
|
|
Loc. psp. energy= -4.91368025531319E+02
|
|
Spherical terms = -1.26813373743104E+01
|
|
>>>>>>>>> Etotal= -7.68792355709503E+02
|
|
|
|
"Double-counting" decomposition of free energy:
|
|
Band energy = -9.03147424311740E+01
|
|
Ewald energy = -6.00042810902512E+02
|
|
PspCore energy = 5.28558715010256E+01
|
|
Dble-C XC-energy= -1.29608909991187E+02
|
|
Spherical terms = -1.68174879790954E+00
|
|
>>>> Etotal (DC)= -7.68792340621757E+02
|
|
|
|
>Total energy in eV = -2.09199038998449E+04
|
|
>Total DC energy in eV = -2.09199034892865E+04
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.16422531E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16337856E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.31918411E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.5764E+02 GPa]
|
|
- sigma(1 1)= 3.42526854E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.42277731E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.88117301E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- nproc = 128
|
|
|
|
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= 50 36 18
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00013
|
|
|
|
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 1 224.42123002106 -3.342E+02 3.615E-01 1.469E+05
|
|
ETOT 2 14.948744938083 -2.095E+02 3.067E-02 1.053E+04
|
|
ETOT 3 2.1448298668025 -1.280E+01 3.510E-03 1.937E+02
|
|
ETOT 4 1.9197541100232 -2.251E-01 5.382E-05 9.696E-01
|
|
ETOT 5 1.9147046126122 -5.049E-03 1.066E-06 1.146E-01
|
|
ETOT 6 1.9144621922032 -2.424E-04 1.692E-07 3.304E-02
|
|
ETOT 7 1.9144107329500 -5.146E-05 1.377E-08 6.420E-03
|
|
ETOT 8 1.9144082299058 -2.503E-06 7.571E-09 4.208E-03
|
|
ETOT 9 1.9143976403038 -1.059E-05 6.586E-10 5.082E-04
|
|
ETOT 10 1.9143956761271 -1.964E-06 3.423E-10 2.631E-05
|
|
ETOT 11 1.9143956380033 -3.812E-08 7.607E-12 6.111E-07
|
|
ETOT 12 1.9143956398191 1.816E-09 2.655E-13 4.206E-07
|
|
ETOT 13 1.9143956390410 -7.781E-10 1.974E-14 1.045E-07
|
|
|
|
At SCF step 13, etot is converged :
|
|
for the second time, diff in etot= 7.781E-10 < toldfe= 1.000E-08
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= -8.5937E-03; max= 1.9737E-14
|
|
|
|
Fourteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.85603142E+02 eigvalue= 5.72650741E+01 local= -3.19248109E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.42583828E+02 Hartree= 1.89356554E+02 xc= -7.90027131E+01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 9.30541903E-01 enl0= -3.74191228E+01 enl1= -1.11648871E+02
|
|
10: eventually, PAW "on-site" Hxc contribution: epaw1= -2.68464935E-03
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -5.56750017E+02
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 1.18179255E+02 fr.nonlo= 2.81038608E+02 Ewald= 1.57523642E+02
|
|
14,15 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -5.12893603E-02 frxc 2 = 1.97419636E+00
|
|
16 Contribution from 1st-order change of wavefunctions overlap
|
|
eovl1 = -7.96340339E+01
|
|
Resulting in :
|
|
2DEtotal= 0.1914395639E+01 Ha. Also 2DEtotal= 0.520933545938E+02 eV
|
|
(2DErelax= -5.5675001717E+02 Ha. 2DEnonrelax= 5.5866441281E+02 Ha)
|
|
( non-var. 2DEtotal : 1.9140293918E+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 -0.0000776223 -0.0000889200
|
|
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 -0.0000531751 -0.0000067207
|
|
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 -0.0000209468 0.0000107066
|
|
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 -0.0000006787 -0.0000145739
|
|
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 -0.0006908833 -0.0004578225
|
|
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 -0.0000008483 0.0000241720
|
|
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 -0.0000076377 -0.0000082508
|
|
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 -0.0000232937 0.0000203219
|
|
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 -0.0000776223 0.0000889200
|
|
3 1 2 1 -0.0006908833 0.0004578225
|
|
3 1 3 1 1.9140293918 0.0000000000
|
|
3 1 1 2 0.0001918074 0.0000906267
|
|
3 1 2 2 -0.0000312747 0.0000784176
|
|
3 1 3 2 -0.5906871941 0.0000034125
|
|
3 1 1 3 0.0000799346 -0.0000722939
|
|
3 1 2 3 0.0000254968 -0.0000327157
|
|
3 1 3 3 -0.1230530014 0.0002275003
|
|
3 1 1 4 0.0000551120 -0.0000362922
|
|
3 1 2 4 -0.0003082804 0.0000819676
|
|
3 1 3 4 0.0139618917 0.0001064154
|
|
3 1 1 5 -0.0004738558 0.0000035107
|
|
3 1 2 5 -0.0000265766 -0.0000462592
|
|
3 1 3 5 0.0121259488 -0.0070148412
|
|
3 1 1 6 -0.0000531751 -0.0000067207
|
|
3 1 2 6 0.0000008483 -0.0000241720
|
|
3 1 3 6 0.0102311674 -0.0246496258
|
|
3 1 1 7 0.0000156836 -0.0004078745
|
|
3 1 2 7 -0.0001768746 0.0000652410
|
|
3 1 3 7 0.4204137398 0.4189242271
|
|
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|
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 0.0005711096 -0.0006713469
|
|
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 -0.0001246084 -0.0000518147
|
|
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 0.0000514729 -0.0001247499
|
|
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 0.0000078349 0.0000049221
|
|
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 -0.0000020596 0.0000090206
|
|
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 -0.0000358088 -0.0000111339
|
|
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 -0.0000174478 0.0000331935
|
|
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 0.0000100625 -0.0000011629
|
|
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 0.0000079376 -0.0000062930
|
|
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 0.0668076155 -0.0668442654
|
|
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 -0.0988033574 -0.0001248005
|
|
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 0.0032149538 -0.0044189036
|
|
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 -0.0053736623 -0.0008740215
|
|
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 0.0000477403 -0.0000112847
|
|
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 0.0000206052 0.0001433250
|
|
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 0.0000140991 -0.0000179911
|
|
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 -0.0000223207 0.0000246486
|
|
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 0.0000273544 0.0000661830
|
|
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 0.0000770112 -0.0001871646
|
|
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 0.0000085264 -0.0000124706
|
|
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 0.0000248792 -0.0000265337
|
|
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 0.0011638664 0.0015753213
|
|
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 0.0276049733 0.0000772080
|
|
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 -0.0000285587 0.0043937759
|
|
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 0.0177811913 -0.0000564824
|
|
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 -0.0000004528 -0.0000005188
|
|
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 -0.0000003102 -0.0000000392
|
|
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 -0.0000001222 0.0000000625
|
|
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 -0.0000000040 -0.0000000850
|
|
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 -0.0000060458 -0.0000040064
|
|
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 -0.0000000074 0.0000002115
|
|
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 -0.0000000668 -0.0000000722
|
|
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 -0.0000002038 0.0000001778
|
|
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 -0.0000004528 0.0000005188
|
|
3 1 2 1 -0.0000060458 0.0000040064
|
|
3 1 3 1 0.0334989259 0.0000000000
|
|
3 1 1 2 0.0000011190 0.0000005287
|
|
3 1 2 2 -0.0000002737 0.0000006862
|
|
3 1 3 2 -0.0103380787 0.0000000597
|
|
3 1 1 3 0.0000004663 -0.0000004218
|
|
3 1 2 3 0.0000002231 -0.0000002863
|
|
3 1 3 3 -0.0021536469 0.0000039817
|
|
3 1 1 4 0.0000003215 -0.0000002117
|
|
3 1 2 4 -0.0000026977 0.0000007173
|
|
3 1 3 4 0.0002443580 0.0000018625
|
|
3 1 1 5 -0.0000027644 0.0000000205
|
|
3 1 2 5 -0.0000002326 -0.0000004048
|
|
3 1 3 5 0.0002122257 -0.0001227722
|
|
3 1 1 6 -0.0000003102 -0.0000000392
|
|
3 1 2 6 0.0000000074 -0.0000002115
|
|
3 1 3 6 0.0001790637 -0.0004314124
|
|
3 1 1 7 0.0000000915 -0.0000023795
|
|
3 1 2 7 -0.0000015478 0.0000005709
|
|
3 1 3 7 0.0073579898 0.0073319207
|
|
3 1 1 8 0.0000003010 0.0000003850
|
|
3 1 2 8 0.0000005321 0.0000002063
|
|
3 1 3 8 0.0014759917 0.0014838285
|
|
3 1 1 9 0.0000001964 0.0000000992
|
|
3 1 2 9 -0.0000002291 0.0000005035
|
|
3 1 3 9 0.0000316255 -0.0000250090
|
|
3 1 1 10 0.0000009312 0.0000025932
|
|
3 1 2 10 -0.0000009778 0.0000005194
|
|
3 1 3 10 -0.0001948705 -0.0003597807
|
|
3 1 1 11 -0.0000001222 -0.0000000625
|
|
3 1 2 11 0.0000000668 -0.0000000722
|
|
3 1 3 11 0.0006372394 0.0000000016
|
|
3 1 1 12 -0.0000000283 0.0000005167
|
|
3 1 2 12 -0.0000002351 -0.0000001261
|
|
3 1 3 12 0.0000185378 -0.0000087071
|
|
3 1 1 13 -0.0000000585 0.0000000631
|
|
3 1 2 13 -0.0000000131 -0.0000001792
|
|
3 1 3 13 -0.0000853436 0.0000113262
|
|
3 1 1 14 -0.0000001302 0.0000001438
|
|
3 1 2 14 0.0000002177 -0.0000002322
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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 -0.0000003134 -0.0000000974
|
|
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 -0.0000001527 0.0000002905
|
|
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 0.0000000881 -0.0000000102
|
|
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 0.0000000695 -0.0000000551
|
|
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 0.0011692523 -0.0011698938
|
|
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 -0.0017292349 -0.0000021842
|
|
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 0.0000562674 -0.0000773387
|
|
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 -0.0000940487 -0.0000152969
|
|
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 0.0000002785 -0.0000000658
|
|
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 0.0000001202 0.0000008361
|
|
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 0.0000000823 -0.0000001050
|
|
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 -0.0000001302 0.0000001438
|
|
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 0.0000002394 0.0000005792
|
|
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 0.0000006739 -0.0000016379
|
|
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 0.0000000746 -0.0000001091
|
|
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 0.0000002177 -0.0000002322
|
|
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 0.0000203697 0.0000275709
|
|
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 0.0004831362 0.0000013513
|
|
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 -0.0000004998 0.0000768989
|
|
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 0.0003112025 -0.0000009885
|
|
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 1.261301E-08
|
|
1.261301E-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 3.622423E-04 3.689554E-04
|
|
3.982436E-04 4.045912E-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 2.768237E-03 2.768237E-03 7.950300E+01 8.097636E+01
|
|
- 8.740436E+01 8.879751E+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
|
|
chksymbreak 0
|
|
diemac 3.00000000E+01
|
|
ecut 6.00000000E+00 Hartree
|
|
etotal1 -7.6879234062E+02
|
|
etotal2 1.9143956390E+00
|
|
fcart1 -2.0892126707E-04 6.1048434263E-04 0.0000000000E+00
|
|
1.3459061452E-19 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 -1.5586339336E-04 0.0000000000E+00
|
|
-3.8850804305E-04 2.9909025448E-20 0.0000000000E+00
|
|
-2.0892126707E-04 -6.1048434263E-04 0.0000000000E+00
|
|
1.3459061452E-19 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 1.5586339336E-04 0.0000000000E+00
|
|
-4.8924723297E-03 2.9909025448E-20 0.0000000000E+00
|
|
2.0892126707E-04 6.1048434263E-04 0.0000000000E+00
|
|
2.3496685068E-03 2.9909025448E-20 0.0000000000E+00
|
|
-1.2217425292E-03 2.9909025448E-20 0.0000000000E+00
|
|
2.7315972173E-03 -7.5061361655E-03 0.0000000000E+00
|
|
3.8850804305E-04 2.9909025448E-20 0.0000000000E+00
|
|
2.0892126707E-04 -6.1048434263E-04 0.0000000000E+00
|
|
2.7663453818E-02 2.9909025448E-20 0.0000000000E+00
|
|
1.2235721773E-02 2.9909025448E-20 0.0000000000E+00
|
|
2.7315972173E-03 7.5061361655E-03 2.0872360590E-31
|
|
4.8924723297E-03 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 -1.8899789699E-02 0.0000000000E+00
|
|
-2.3496685068E-03 2.9909025448E-20 0.0000000000E+00
|
|
1.2217425292E-03 2.9909025448E-20 0.0000000000E+00
|
|
-2.7315972173E-03 -7.5061361655E-03 0.0000000000E+00
|
|
1.3459061452E-19 2.9909025448E-20 0.0000000000E+00
|
|
1.3459061452E-19 1.8899789699E-02 0.0000000000E+00
|
|
-2.7663453818E-02 2.9909025448E-20 0.0000000000E+00
|
|
-1.2235721773E-02 2.9909025448E-20 0.0000000000E+00
|
|
-2.7315972173E-03 7.5061361655E-03 -2.0872360590E-31
|
|
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 mkmem 1
|
|
P mkqmem 1
|
|
P mk1mem 1
|
|
natom 29
|
|
nband1 128
|
|
nband2 128
|
|
nbdbuf 11
|
|
ndtset 2
|
|
ngfft1 54 36 20
|
|
ngfft2 50 36 18
|
|
ngfftdg1 72 48 24
|
|
ngfftdg2 72 45 24
|
|
nkpt1 16
|
|
nkpt2 64
|
|
- npband1 2
|
|
- npband2 1
|
|
- npfft1 4
|
|
- 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 1.1642253097E-02 1.1633785574E-02 1.3191841136E-02
|
|
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
|
|
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
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Projector augmented-wave approach to density-functional perturbation theory.
|
|
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
|
|
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
|
|
- at the density-functional perturbation theory level.
|
|
- 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).
|
|
- Comment : to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
-
|
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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).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xue, A.Zhou, J.W.Zwanziger.
|
|
- Comment : the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [6] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
-
|
|
- [7] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
-
|
|
- [8] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment : the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [9] A brief introduction to the ABINIT software package.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
-
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- Proc. 0 individual time (sec): cpu= 106.7 wall= 110.7
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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= 13790.9 wall= 14189.8
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