mirror of https://github.com/abinit/abinit.git
1807 lines
96 KiB
Plaintext
1807 lines
96 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h30 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t65_MPI4/t65.abi
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- output file -> t65_MPI4.abo
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- root for input files -> t65_MPI4i
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- root for output files -> t65_MPI4o
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DATASET 1 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
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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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 48 mpssoang = 3 mqgrid = 3001
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natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 1
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mpw = 572 nfft = 97200 nkpt = 1
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================================================================================
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P This job should need less than 35.565 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.211 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
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================================================================================
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DATASET 2 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
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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 = 6 lnmax = 6
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mgfft = 48 mpssoang = 3 mqgrid = 3001 natom = 9
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
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xclevel = 2
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- mband = 24 mffmem = 1 mkmem = 1
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- mkqmem = 1 mk1mem = 1 mpw = 4571
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nfft = 97200 nkpt = 1
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================================================================================
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P This job should need less than 28.358 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.676 Mbytes ; DEN or POT disk file : 0.744 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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- iomode1 1
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- iomode2 0
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acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
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amu 2.80855000E+01 1.59994000E+01
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bandpp1 6
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bandpp2 1
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densfor_pred1 6
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densfor_pred2 2
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diemac 4.00000000E+00
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ecut 2.50000000E+01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 -1
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istwfk1 2
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istwfk2 1
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ixc 11
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jdtset 1 2
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kptopt1 1
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kptopt2 2
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 9.28430008E+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 9
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nband 24
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ndtset 2
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ngfft 45 45 48
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nkpt 1
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- npband1 4
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- npband2 1
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nqpt1 0
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nqpt2 1
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nstep 20
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nsym 6
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ntypat 2
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occ 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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optdriver1 0
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optdriver2 1
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ortalg1 -2
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ortalg2 2
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paral_kgb1 1
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paral_kgb2 0
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prtpot1 0
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prtpot2 1
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rfatpol1 1 9
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rfatpol2 1 2
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rfphon1 0
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rfphon2 1
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rmm_diis1 1
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rmm_diis2 0
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rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
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5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spgroup 154
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
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-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
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0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
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tolvrs1 0.00000000E+00
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tolvrs2 1.00000000E-08
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tolwfr1 1.00000000E-18
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tolwfr2 0.00000000E+00
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typat 1 1 1 2 2 2 2 2 2
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wfoptalg1 114
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wfoptalg2 0
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xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
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1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
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-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
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1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
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-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
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-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
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-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
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1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
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-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
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xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
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2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
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-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
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3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
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-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
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-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
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-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
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3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
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-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
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xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
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-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
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-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
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4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
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-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
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-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
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1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
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2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
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-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
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znucl 14.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 9, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 572, }
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cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
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electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 1, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
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R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
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R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
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Unit cell volume ucvol= 7.6241917E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
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ecut(hartree)= 25.000 => boxcut(ratio)= 2.08805
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-GGA.psp8
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- Si ONCVPSP r_core= 1.60 1.72 1.92
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- 14.00000 4.00000 150713 znucl, zion, pspdat
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8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 2
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extension_switch 1
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pspatm : epsatm= 9.35284323
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--- l ekb(1:nproj) -->
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0 5.077596 0.840525
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1 2.714235 0.601251
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2 -10.098774 -0.937313
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O-GGA.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O-GGA.psp8
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- O ONCVPSP r_core= 1.36 1.46 1.26
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- 8.00000 6.00000 151103 znucl, zion, pspdat
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8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2 1
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extension_switch 1
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pspatm : epsatm= 6.19401560
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--- l ekb(1:nproj) -->
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0 5.257212 0.704241
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1 -5.135443 -1.451781
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2 -4.371486
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pspatm: atomic psp has been read and splines computed
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3.13068592E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 1143.000 1143.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 114, }
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tolerances: {tolwfr: 1.00E-18, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -111.76605662571 -1.118E+02 4.214E-05 8.242E+02
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ETOT 2 -111.67017841658 9.588E-02 1.375E-09 8.445E+02
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ETOT 3 -112.20264535614 -5.325E-01 3.983E-07 7.764E+00
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ETOT 4 -112.20495389630 -2.309E-03 2.730E-09 2.033E-01
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ETOT 5 -112.20500127894 -4.738E-05 1.259E-07 1.296E-03
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ETOT 6 -112.20500206225 -7.833E-07 7.205E-09 5.054E-04
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ETOT 7 -112.20500222718 -1.649E-07 3.641E-10 7.032E-05
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ETOT 8 -112.20500227163 -4.445E-08 2.498E-10 9.445E-07
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ETOT 9 -112.20500227239 -7.548E-10 3.620E-12 2.413E-07
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ETOT 10 -112.20500227247 -8.235E-11 1.312E-12 1.529E-08
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ETOT 11 -112.20500227245 2.231E-11 1.704E-13 5.047E-09
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ETOT 12 -112.20500227244 1.016E-11 1.211E-14 5.961E-10
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ETOT 13 -112.20500227243 1.037E-12 2.671E-15 2.423E-11
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ETOT 14 -112.20500227243 3.894E-12 1.769E-16 2.730E-12
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ETOT 15 -112.20500227243 9.663E-13 3.904E-17 3.034E-13
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ETOT 16 -112.20500227243 4.619E-12 1.637E-18 1.391E-13
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ETOT 17 -112.20500227243 -3.098E-12 7.808E-19 3.758E-14
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At SCF step 17 max residual= 7.81E-19 < tolwfr= 1.00E-18 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 7.03637003E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 7.03637003E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 7.47006475E-04 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 4.6421500, -8.0404397, 0.0000000, ]
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- [ 4.6421500, 8.0404397, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 10.2132705, ]
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lattice_lengths: [ 9.28430, 9.28430, 10.21327, ]
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lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
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lattice_volume: 7.6241917E+02
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convergence: {deltae: -3.098E-12, res2: 3.758E-14, residm: 7.808E-19, diffor: null, }
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etotal : -1.12205002E+02
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entropy : 0.00000000E+00
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fermie : -1.52680285E-03
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 7.03637003E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 7.03637003E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 7.47006475E-04, ]
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pressure_GPa: -2.1127E+01
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xred :
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- [ 4.6500E-01, -1.1658E-17, 0.0000E+00, Si]
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- [ -1.1658E-17, 4.6500E-01, 6.6667E-01, Si]
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- [ -4.6500E-01, -4.6500E-01, 3.3333E-01, Si]
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- [ 4.1500E-01, 2.7200E-01, 1.2000E-01, O]
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- [ -1.4300E-01, -4.1500E-01, 4.5333E-01, O]
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- [ -2.7200E-01, 1.4300E-01, 7.8667E-01, O]
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- [ 1.4300E-01, -2.7200E-01, -1.2000E-01, O]
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- [ 2.7200E-01, 4.1500E-01, 5.4667E-01, O]
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- [ -4.1500E-01, -1.4300E-01, 2.1333E-01, O]
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cartesian_forces: # hartree/bohr
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- [ -4.32200469E-03, 7.48593171E-03, -7.70981949E-19, ]
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- [ -4.32200469E-03, -7.48593171E-03, -7.70988212E-19, ]
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- [ 8.64400938E-03, 9.74829184E-19, -7.70988212E-19, ]
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- [ -2.15282300E-02, 1.83353572E-03, -1.87550057E-02, ]
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- [ 1.23520035E-02, 1.77272262E-02, -1.87550057E-02, ]
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- [ 9.17622648E-03, -1.95607619E-02, -1.87550057E-02, ]
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- [ 9.17622648E-03, 1.95607619E-02, 1.87550057E-02, ]
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- [ -2.15282300E-02, -1.83353572E-03, 1.87550057E-02, ]
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- [ 1.23520035E-02, -1.77272262E-02, 1.87550057E-02, ]
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force_length_stats: {min: 8.64400938E-03, max: 2.86107808E-02, mean: 2.19551903E-02, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 2.40411926
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2 2.00000 2.40411926
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3 2.00000 2.40411926
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4 2.00000 6.56095292
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5 2.00000 6.56095292
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6 2.00000 6.56095292
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7 2.00000 6.56095292
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8 2.00000 6.56095292
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9 2.00000 6.56095292
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 20.794E-20; max= 78.078E-20
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reduced coordinates (array xred) for 9 atoms
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0.465000000000 -0.000000000000 0.000000000000
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-0.000000000000 0.465000000000 0.666666666667
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-0.465000000000 -0.465000000000 0.333333333333
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0.415000000000 0.272000000000 0.120000000000
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-0.143000000000 -0.415000000000 0.453333333333
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-0.272000000000 0.143000000000 0.786666666667
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0.143000000000 -0.272000000000 -0.120000000000
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0.272000000000 0.415000000000 0.546666666667
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-0.415000000000 -0.143000000000 0.213333333333
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rms dE/dt= 1.3346E-01; max dE/dt= 1.9155E-01; dE/dt below (all hartree)
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1 0.080253576979 -0.040126788489 -0.000000000000
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2 -0.040126788489 0.080253576979 0.000000000000
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3 -0.040126788489 -0.040126788489 0.000000000000
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4 0.114679707115 0.085194840218 0.191549947814
|
|
5 0.085194840218 -0.199874547333 0.191549947814
|
|
6 -0.199874547333 0.114679707115 0.191549947814
|
|
7 0.114679707115 -0.199874547333 -0.191549947814
|
|
8 0.085194840218 0.114679707115 -0.191549947814
|
|
9 -0.199874547333 0.085194840218 -0.191549947814
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.14228180000000 -1.97849011415109 0.00000000000000
|
|
2 1.14228180000000 1.97849011415109 3.60308666666667
|
|
3 -2.28456360000000 0.00000000000000 1.80154333333333
|
|
4 1.68762924000000 -0.60843889531958 0.64855560000000
|
|
5 -1.37073816000000 -1.15731034634214 2.45009893333333
|
|
6 -0.31689108000000 1.76574924166173 4.25164226666667
|
|
7 -0.31689108000000 -1.76574924166173 -0.64855560000000
|
|
8 1.68762924000000 0.60843889531958 2.95453106666667
|
|
9 -1.37073816000000 1.15731034634214 1.15298773333333
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00432200469006 0.00748593171378 -0.00000000000000
|
|
2 -0.00432200469006 -0.00748593171378 -0.00000000000000
|
|
3 0.00864400938013 0.00000000000000 -0.00000000000000
|
|
4 -0.02152822998103 0.00183353572086 -0.01875500574321
|
|
5 0.01235200350352 0.01772722620175 -0.01875500574321
|
|
6 0.00917622647751 -0.01956076192261 -0.01875500574321
|
|
7 0.00917622647751 0.01956076192261 0.01875500574321
|
|
8 -0.02152822998103 -0.00183353572086 0.01875500574321
|
|
9 0.01235200350352 -0.01772722620175 0.01875500574321
|
|
frms,max,avg= 1.3791593E-02 2.1528230E-02 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.22224639828950 0.38494205363857 -0.00000000000000
|
|
2 -0.22224639828950 -0.38494205363857 -0.00000000000000
|
|
3 0.44449279657899 0.00000000000000 -0.00000000000000
|
|
4 -1.10702600250127 0.09428418970323 -0.96442109049806
|
|
5 0.63516550470845 0.91157054596933 -0.96442109049806
|
|
6 0.47186049779282 -1.00585473567256 -0.96442109049806
|
|
7 0.47186049779282 1.00585473567256 0.96442109049806
|
|
8 -1.10702600250127 -0.09428418970323 0.96442109049806
|
|
9 0.63516550470845 -0.91157054596933 0.96442109049806
|
|
frms,max,avg= 7.0919219E-01 1.1070260E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.284300079912 9.284300079912 10.213270549578 bohr
|
|
= 4.913040000000 4.913040000000 5.404630000000 angstroms
|
|
prteigrs : about to open file t65_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.00153 Average Vxc (hartree)= -0.33714
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.70729 -0.65154 -0.65154 -0.62788 -0.62628 -0.62628 -0.29567 -0.29567
|
|
-0.19321 -0.18992 -0.18451 -0.18450 -0.09998 -0.09998 -0.08941 -0.08329
|
|
-0.04802 -0.04802 -0.04458 -0.02804 -0.02804 -0.01679 -0.00153 -0.00153
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.30517930067796E+01
|
|
hartree : 3.85362306503170E+01
|
|
xc : -3.03417255562367E+01
|
|
Ewald energy : -6.95068319280860E+01
|
|
psp_core : 4.10625290251091E+00
|
|
local_psp : -1.13525402939691E+02
|
|
non_local_psp : -1.45253184080224E+01
|
|
total_energy : -1.12205002272428E+02
|
|
total_energy_eV : -3.05325338784722E+03
|
|
band_energy : -1.16469958382689E+01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.03637003E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.03637003E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.47006475E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.1127E+01 GPa]
|
|
- sigma(1 1)= 2.07017119E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.07017119E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.19776856E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 9, nkpt: 1, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4571, }
|
|
cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
|
|
R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
|
|
Unit cell volume ucvol= 7.6241917E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 48
|
|
ecut(hartree)= 25.000 => boxcut(ratio)= 2.08805
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
3) idir= 3 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 1 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 2 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 2 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 40.870971798593 -1.414E+02 1.199E-01 7.373E+03
|
|
ETOT 2 39.486531849519 -1.384E+00 1.085E-03 4.773E+02
|
|
ETOT 3 39.487747434810 1.216E-03 5.433E-04 3.613E+02
|
|
ETOT 4 39.241731516536 -2.460E-01 8.917E-05 2.430E+01
|
|
ETOT 5 39.227116240182 -1.462E-02 8.514E-06 2.264E-01
|
|
ETOT 6 39.227065996765 -5.024E-05 1.342E-07 4.137E-02
|
|
ETOT 7 39.227033284998 -3.271E-05 1.907E-08 8.039E-03
|
|
ETOT 8 39.227026358221 -6.927E-06 2.333E-09 8.132E-05
|
|
ETOT 9 39.227026324806 -3.341E-08 8.637E-11 2.149E-05
|
|
ETOT 10 39.227026317613 -7.194E-09 6.143E-12 7.819E-06
|
|
ETOT 11 39.227026312633 -4.980E-09 1.557E-12 3.619E-07
|
|
ETOT 12 39.227026312219 -4.135E-10 1.443E-13 1.748E-08
|
|
ETOT 13 39.227026312118 -1.016E-10 4.902E-15 1.353E-09
|
|
|
|
At SCF step 13 vres2 = 1.35E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.070E-16; max= 49.019E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.53119023E+02 eigvalue= 1.11013640E+01 local= -8.59507162E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.87149637E+01 Hartree= 2.58757577E+01 xc= -7.35586014E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.62506672E+01 enl1= -1.97365500E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43040229E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.26649620E+00 fr.nonlo= 1.31585944E+02 Ewald= 5.91787950E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.33160766E+01 frxc 2 = 8.08508931E+00
|
|
Resulting in :
|
|
2DEtotal= 0.3922702631E+02 Ha. Also 2DEtotal= 0.106742167067E+04 eV
|
|
(2DErelax= -1.4304022872E+02 Ha. 2DEnonrelax= 1.8226725504E+02 Ha)
|
|
( non-var. 2DEtotal : 3.9227023150E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 43.275404496291 -1.446E+02 1.823E-01 6.121E+03
|
|
ETOT 2 41.896560040421 -1.379E+00 8.453E-04 3.986E+02
|
|
ETOT 3 41.871769884941 -2.479E-02 4.669E-04 2.866E+02
|
|
ETOT 4 41.679042626908 -1.927E-01 9.484E-05 1.965E+01
|
|
ETOT 5 41.666271276318 -1.277E-02 7.685E-06 1.799E-01
|
|
ETOT 6 41.666226128902 -4.515E-05 1.152E-07 4.278E-02
|
|
ETOT 7 41.666199894823 -2.623E-05 1.845E-08 9.670E-03
|
|
ETOT 8 41.666194005054 -5.890E-06 1.861E-09 1.159E-04
|
|
ETOT 9 41.666193967782 -3.727E-08 7.031E-11 2.746E-05
|
|
ETOT 10 41.666193952740 -1.504E-08 1.014E-11 4.166E-06
|
|
ETOT 11 41.666193950081 -2.659E-09 1.143E-12 2.592E-07
|
|
ETOT 12 41.666193949941 -1.401E-10 1.303E-13 2.118E-08
|
|
ETOT 13 41.666193949934 -6.992E-12 1.005E-14 7.659E-09
|
|
|
|
At SCF step 13 vres2 = 7.66E-09 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.446E-16; max= 10.048E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.53516678E+02 eigvalue= 1.12883064E+01 local= -8.60471497E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -8.74505334E+01 Hartree= 2.60506234E+01 xc= -7.43095075E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 4.88308909E+01 enl1= -2.04966260E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.46208395E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.21672010E+01 fr.nonlo= 1.38712549E+02 Ewald= 8.69007434E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.31905037E+01 frxc 2 = 7.61900113E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4166619395E+02 Ha. Also 2DEtotal= 0.113379479756E+04 eV
|
|
(2DErelax= -1.4620839490E+02 Ha. 2DEnonrelax= 1.8787458885E+02 Ha)
|
|
( non-var. 2DEtotal : 4.1666192180E+01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 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.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-08, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 56.940973975660 -1.748E+02 3.610E-01 2.347E+04
|
|
ETOT 2 53.128799025394 -3.812E+00 2.300E-03 8.606E+02
|
|
ETOT 3 52.933847338754 -1.950E-01 7.669E-04 2.511E+02
|
|
ETOT 4 52.789960544676 -1.439E-01 9.619E-05 8.309E+01
|
|
ETOT 5 52.745133080829 -4.483E-02 1.552E-05 1.037E+00
|
|
ETOT 6 52.744855354042 -2.777E-04 2.445E-07 7.887E-02
|
|
ETOT 7 52.744833305224 -2.205E-05 4.226E-08 3.611E-02
|
|
ETOT 8 52.744809606059 -2.370E-05 8.242E-09 6.506E-04
|
|
ETOT 9 52.744809240577 -3.655E-07 2.315E-10 2.011E-05
|
|
ETOT 10 52.744809235753 -4.825E-09 8.432E-12 6.866E-06
|
|
ETOT 11 52.744809229485 -6.268E-09 3.179E-12 4.984E-07
|
|
ETOT 12 52.744809229165 -3.202E-10 1.552E-13 2.121E-08
|
|
ETOT 13 52.744809229158 -6.338E-12 1.192E-14 1.136E-08
|
|
ETOT 14 52.744809229152 -6.509E-12 2.538E-15 7.378E-10
|
|
|
|
At SCF step 14 vres2 = 7.38E-10 < tolvrs= 1.00E-08 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.204E-16; max= 25.381E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 1.86235764E+02 eigvalue= 1.44228428E+01 local= -1.05989045E+02
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.10685512E+02 Hartree= 3.35366924E+01 xc= -9.03699666E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 5.98256899E+01 enl1= -2.47304386E+02
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.78994951E+02
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.99261609E+01 fr.nonlo= 1.63655359E+02 Ewald= 1.14635348E+02
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = -1.60334933E+01 frxc 2 = 9.40870787E+00
|
|
Resulting in :
|
|
2DEtotal= 0.5274480923E+02 Ha. Also 2DEtotal= 0.143525925056E+04 eV
|
|
(2DErelax= -1.7899495090E+02 Ha. 2DEnonrelax= 2.3173976013E+02 Ha)
|
|
( non-var. 2DEtotal : 5.2744811038E+01 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 1 1 39.2270231504 0.0000000000
|
|
1 1 2 1 -19.6135115758 0.0000000000
|
|
1 1 3 1 0.0000000002 0.0000000000
|
|
1 1 1 2 -2.0946048848 -0.0000000000
|
|
1 1 2 2 -3.7376186449 -0.0000000000
|
|
1 1 3 2 -0.9192881502 0.0000000000
|
|
1 1 1 3 -2.0946048846 -0.0000000000
|
|
1 1 2 3 5.8322235295 0.0000000000
|
|
1 1 3 3 0.9192881502 -0.0000000000
|
|
1 1 1 4 -8.6253512233 0.0000000000
|
|
1 1 2 4 10.8224960043 0.0000000000
|
|
1 1 3 4 4.7387342591 0.0000000000
|
|
1 1 1 5 0.1794415020 0.0000000000
|
|
1 1 2 5 0.2982384743 -0.0000000000
|
|
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1 8 2 2 10.8221221350 -0.0000000000
|
|
1 8 3 2 9.4866130765 0.0000000000
|
|
1 8 1 3 -9.2817611594 -0.0000000000
|
|
1 8 2 3 1.5884655075 0.0000000000
|
|
1 8 3 3 10.5244061777 0.0000000000
|
|
|
|
2 8 1 1 -0.4782539343 0.0000000000
|
|
2 8 2 1 1.6919919924 0.0000000000
|
|
2 8 3 1 0.0708233706 0.0000000000
|
|
2 8 1 2 11.5100805888 -0.0000000000
|
|
2 8 2 2 -8.6266767008 0.0000000000
|
|
2 8 3 2 -5.6859745950 0.0000000000
|
|
2 8 1 3 0.4351263176 0.0000000000
|
|
2 8 2 3 -1.8089357049 -0.0000000000
|
|
2 8 3 3 -0.6947239188 0.0000000000
|
|
|
|
3 8 1 1 0.7738301263 0.0000000000
|
|
3 8 2 1 0.5960859512 0.0000000000
|
|
3 8 3 1 3.2832092688 -0.0000000000
|
|
3 8 1 2 7.6548533383 0.0000000000
|
|
3 8 2 2 -4.7386402227 0.0000000000
|
|
3 8 3 2 -7.3574116961 0.0000000000
|
|
3 8 1 3 10.5787585612 0.0000000000
|
|
3 8 2 3 -0.5067226302 0.0000000000
|
|
3 8 3 3 -14.8416925182 -0.0000000000
|
|
|
|
1 9 1 1 -9.0671050384 -0.0000000000
|
|
1 9 2 1 8.8466348416 0.0000000000
|
|
1 9 3 1 -9.8296822587 0.0000000000
|
|
1 9 1 2 0.4967899617 0.0000000000
|
|
1 9 2 2 0.2983939050 0.0000000000
|
|
1 9 3 2 1.4624394977 -0.0000000000
|
|
1 9 1 3 -4.1497683303 -0.0000000000
|
|
1 9 2 3 6.3452137640 0.0000000000
|
|
1 9 3 3 -3.8006384807 0.0000000000
|
|
|
|
2 9 1 1 7.6932956516 0.0000000000
|
|
2 9 2 1 -9.2817611589 0.0000000000
|
|
2 9 3 1 10.5244061781 -0.0000000000
|
|
2 9 1 2 0.7169480964 0.0000000000
|
|
2 9 2 2 0.1798600292 -0.0000000000
|
|
2 9 3 2 -1.5332628683 -0.0000000000
|
|
2 9 1 3 7.0331722179 0.0000000000
|
|
2 9 2 3 -17.8552943536 -0.0000000000
|
|
2 9 3 3 9.4866130761 0.0000000000
|
|
|
|
3 9 1 1 -10.0720359308 0.0000000000
|
|
3 9 2 1 10.5787585617 -0.0000000000
|
|
3 9 3 1 -14.8416925189 -0.0000000000
|
|
3 9 1 2 -1.3699160776 -0.0000000000
|
|
3 9 2 2 0.7738301264 -0.0000000000
|
|
3 9 3 2 3.2832092689 0.0000000000
|
|
3 9 1 3 -2.9162131149 0.0000000000
|
|
3 9 2 3 7.6548533380 0.0000000000
|
|
3 9 3 3 -7.3574116961 0.0000000000
|
|
|
|
1 11 2 2 0.0000000000 0.0000000000
|
|
|
|
2 11 1 1 0.0000000000 0.0000000000
|
|
|
|
3 11 1 1 0.0000000000 0.0000000000
|
|
3 11 2 2 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 1 1 0.4833422769 0.0000000000
|
|
1 1 2 1 0.0164007618 0.0000000000
|
|
1 1 3 1 0.0059262274 -0.0000000000
|
|
1 1 1 2 -0.1004818684 -0.0000000000
|
|
1 1 2 2 -0.0201146739 0.0000000000
|
|
1 1 3 2 -0.0208894604 0.0000000000
|
|
1 1 1 3 -0.0243000164 0.0000000000
|
|
1 1 2 3 -0.0238691192 0.0000000000
|
|
1 1 3 3 -0.0111946871 -0.0000000000
|
|
1 1 1 4 -0.0481308404 -0.0000000000
|
|
1 1 2 4 -0.0664313991 -0.0000000000
|
|
1 1 3 4 -0.0307566866 0.0000000000
|
|
1 1 1 5 0.0196239692 -0.0000000000
|
|
1 1 2 5 -0.0006831499 -0.0000000000
|
|
1 1 3 5 0.0062870694 -0.0000000000
|
|
1 1 1 6 -0.1076805920 0.0000000000
|
|
1 1 2 6 0.0563367296 -0.0000000000
|
|
1 1 3 6 0.1115649207 0.0000000000
|
|
1 1 1 7 -0.2071502781 0.0000000000
|
|
1 1 2 7 0.0345888885 0.0000000000
|
|
1 1 3 7 -0.0807311742 0.0000000000
|
|
1 1 1 8 0.0057604452 -0.0000000000
|
|
1 1 2 8 0.0129350728 -0.0000000000
|
|
1 1 3 8 0.0144482634 -0.0000000000
|
|
1 1 1 9 -0.0209830960 -0.0000000000
|
|
1 1 2 9 -0.0091631106 -0.0000000000
|
|
1 1 3 9 0.0053455274 -0.0000000000
|
|
|
|
2 1 1 1 0.0164007618 0.0000000000
|
|
2 1 2 1 0.4644043085 -0.0000000000
|
|
2 1 3 1 0.0034215090 0.0000000000
|
|
2 1 1 2 0.0201144935 0.0000000000
|
|
2 1 2 2 0.0010940385 0.0000000000
|
|
2 1 3 2 -0.0008659757 -0.0000000000
|
|
2 1 1 3 -0.0640982867 0.0000000000
|
|
2 1 2 3 -0.0750878136 0.0000000000
|
|
2 1 3 3 -0.0176578155 0.0000000000
|
|
2 1 1 4 -0.0572210267 -0.0000000000
|
|
2 1 2 4 -0.1887659961 -0.0000000000
|
|
2 1 3 4 -0.0754629490 -0.0000000000
|
|
2 1 1 5 0.0049309635 -0.0000000000
|
|
2 1 2 5 -0.0013132058 0.0000000000
|
|
2 1 3 5 0.0130535764 -0.0000000000
|
|
2 1 1 6 0.0408917121 -0.0000000000
|
|
2 1 2 6 -0.0482187977 -0.0000000000
|
|
2 1 3 6 -0.0582395536 -0.0000000000
|
|
2 1 1 7 0.0253785161 0.0000000000
|
|
2 1 2 7 -0.0297465584 0.0000000000
|
|
2 1 3 7 0.0110954025 0.0000000000
|
|
2 1 1 8 0.0073209594 -0.0000000000
|
|
2 1 2 8 0.0125503182 0.0000000000
|
|
2 1 3 8 -0.0010820264 -0.0000000000
|
|
2 1 1 9 0.0062819070 -0.0000000000
|
|
2 1 2 9 -0.1349162937 0.0000000000
|
|
2 1 3 9 0.1257378323 0.0000000000
|
|
|
|
3 1 1 1 0.0059094194 -0.0000000000
|
|
3 1 2 1 0.0034118049 0.0000000000
|
|
3 1 3 1 0.5056627965 -0.0000000000
|
|
3 1 1 2 0.0208894341 0.0000000000
|
|
3 1 2 2 -0.0008659825 -0.0000000000
|
|
3 1 3 2 -0.0714860346 -0.0000000000
|
|
3 1 1 3 0.0096947542 -0.0000000000
|
|
3 1 2 3 0.0185237719 0.0000000000
|
|
3 1 3 3 -0.0714860346 0.0000000000
|
|
3 1 1 4 -0.0400795583 0.0000000000
|
|
3 1 2 4 -0.0923998240 -0.0000000000
|
|
3 1 3 4 -0.0705354195 0.0000000000
|
|
3 1 1 5 0.0007483977 -0.0000000000
|
|
3 1 2 5 -0.0182369771 -0.0000000000
|
|
3 1 3 5 0.0314755384 -0.0000000000
|
|
3 1 1 6 0.1109888388 0.0000000000
|
|
3 1 2 6 -0.0556171268 -0.0000000000
|
|
3 1 3 6 -0.1422854825 -0.0000000000
|
|
3 1 1 7 -0.1000603740 0.0000000000
|
|
3 1 2 7 0.0114899963 0.0000000000
|
|
3 1 3 7 -0.0705354195 -0.0000000000
|
|
3 1 1 8 -0.0154194866 -0.0000000000
|
|
3 1 2 8 0.0097666200 -0.0000000000
|
|
3 1 3 8 0.0314755384 0.0000000000
|
|
3 1 1 9 0.0073285747 -0.0000000000
|
|
3 1 2 9 0.1239277173 0.0000000000
|
|
3 1 3 9 -0.1422854825 0.0000000000
|
|
|
|
1 2 1 1 -0.1004818684 0.0000000000
|
|
1 2 2 1 0.0201146739 -0.0000000000
|
|
1 2 3 1 0.0208894604 -0.0000000000
|
|
1 2 1 2 0.4833422769 0.0000000000
|
|
1 2 2 2 -0.0164007618 -0.0000000000
|
|
1 2 3 2 -0.0059262274 -0.0000000000
|
|
1 2 1 3 -0.0243000164 0.0000000000
|
|
1 2 2 3 0.0238691192 0.0000000000
|
|
1 2 3 3 0.0111946871 -0.0000000000
|
|
1 2 1 4 0.0057604452 -0.0000000000
|
|
1 2 2 4 -0.0129350728 0.0000000000
|
|
1 2 3 4 -0.0144482634 0.0000000000
|
|
1 2 1 5 -0.0209830960 0.0000000000
|
|
1 2 2 5 0.0091631106 0.0000000000
|
|
1 2 3 5 -0.0053455274 0.0000000000
|
|
1 2 1 6 -0.2071502781 0.0000000000
|
|
1 2 2 6 -0.0345888885 0.0000000000
|
|
1 2 3 6 0.0807311742 0.0000000000
|
|
1 2 1 7 -0.1076805920 -0.0000000000
|
|
1 2 2 7 -0.0563367296 0.0000000000
|
|
1 2 3 7 -0.1115649207 0.0000000000
|
|
1 2 1 8 -0.0481308404 -0.0000000000
|
|
1 2 2 8 0.0664313991 0.0000000000
|
|
1 2 3 8 0.0307566866 -0.0000000000
|
|
1 2 1 9 0.0196239692 -0.0000000000
|
|
1 2 2 9 0.0006831499 0.0000000000
|
|
1 2 3 9 -0.0062870694 0.0000000000
|
|
|
|
2 2 1 1 -0.0201144935 -0.0000000000
|
|
2 2 2 1 0.0010940385 -0.0000000000
|
|
2 2 3 1 -0.0008659757 0.0000000000
|
|
2 2 1 2 -0.0164007618 -0.0000000000
|
|
2 2 2 2 0.4644043085 -0.0000000000
|
|
2 2 3 2 0.0034215090 -0.0000000000
|
|
2 2 1 3 0.0640982867 0.0000000000
|
|
2 2 2 3 -0.0750878136 0.0000000000
|
|
2 2 3 3 -0.0176578155 0.0000000000
|
|
2 2 1 4 -0.0073209594 0.0000000000
|
|
2 2 2 4 0.0125503182 -0.0000000000
|
|
2 2 3 4 -0.0010820264 0.0000000000
|
|
2 2 1 5 -0.0062819070 0.0000000000
|
|
2 2 2 5 -0.1349162937 -0.0000000000
|
|
2 2 3 5 0.1257378323 0.0000000000
|
|
2 2 1 6 -0.0253785161 0.0000000000
|
|
2 2 2 6 -0.0297465584 0.0000000000
|
|
2 2 3 6 0.0110954025 -0.0000000000
|
|
2 2 1 7 -0.0408917121 0.0000000000
|
|
2 2 2 7 -0.0482187977 0.0000000000
|
|
2 2 3 7 -0.0582395536 -0.0000000000
|
|
2 2 1 8 0.0572210267 0.0000000000
|
|
2 2 2 8 -0.1887659961 -0.0000000000
|
|
2 2 3 8 -0.0754629490 0.0000000000
|
|
2 2 1 9 -0.0049309635 0.0000000000
|
|
2 2 2 9 -0.0013132058 0.0000000000
|
|
2 2 3 9 0.0130535764 0.0000000000
|
|
|
|
3 2 1 1 -0.0208894341 -0.0000000000
|
|
3 2 2 1 -0.0008659825 0.0000000000
|
|
3 2 3 1 -0.0714860346 0.0000000000
|
|
3 2 1 2 -0.0059094194 -0.0000000000
|
|
3 2 2 2 0.0034118049 -0.0000000000
|
|
3 2 3 2 0.5056627965 0.0000000000
|
|
3 2 1 3 -0.0096947542 -0.0000000000
|
|
3 2 2 3 0.0185237719 0.0000000000
|
|
3 2 3 3 -0.0714860346 -0.0000000000
|
|
3 2 1 4 0.0154194866 0.0000000000
|
|
3 2 2 4 0.0097666200 0.0000000000
|
|
3 2 3 4 0.0314755384 0.0000000000
|
|
3 2 1 5 -0.0073285747 0.0000000000
|
|
3 2 2 5 0.1239277173 0.0000000000
|
|
3 2 3 5 -0.1422854825 0.0000000000
|
|
3 2 1 6 0.1000603740 0.0000000000
|
|
3 2 2 6 0.0114899963 -0.0000000000
|
|
3 2 3 6 -0.0705354195 -0.0000000000
|
|
3 2 1 7 -0.1109888388 0.0000000000
|
|
3 2 2 7 -0.0556171268 -0.0000000000
|
|
3 2 3 7 -0.1422854825 -0.0000000000
|
|
3 2 1 8 0.0400795583 -0.0000000000
|
|
3 2 2 8 -0.0923998240 0.0000000000
|
|
3 2 3 8 -0.0705354195 -0.0000000000
|
|
3 2 1 9 -0.0007483977 0.0000000000
|
|
3 2 2 9 -0.0182369771 0.0000000000
|
|
3 2 3 9 0.0314755384 -0.0000000000
|
|
|
|
1 3 1 1 -0.0242998601 -0.0000000000
|
|
1 3 2 1 -0.0640981965 -0.0000000000
|
|
1 3 3 1 0.0096947733 0.0000000000
|
|
1 3 1 2 -0.0242998601 -0.0000000000
|
|
1 3 2 2 0.0640981965 -0.0000000000
|
|
1 3 3 2 -0.0096947733 0.0000000000
|
|
1 3 1 3 0.4549353243 0.0000000000
|
|
1 3 2 3 -0.0000000000 0.0000000000
|
|
1 3 3 3 0.0000000000 0.0000000000
|
|
1 3 1 4 -0.1051853965 0.0000000000
|
|
1 3 2 4 -0.0423323139 -0.0000000000
|
|
1 3 3 4 -0.1062193933 0.0000000000
|
|
1 3 1 5 -0.1000641362 0.0000000000
|
|
1 3 2 5 0.0872047290 0.0000000000
|
|
1 3 3 5 -0.0499744875 0.0000000000
|
|
1 3 1 6 0.0020817308 0.0000000000
|
|
1 3 2 6 0.0051970526 0.0000000000
|
|
1 3 3 6 0.0081611941 -0.0000000000
|
|
1 3 1 7 0.0020817308 -0.0000000000
|
|
1 3 2 7 -0.0051970526 -0.0000000000
|
|
1 3 3 7 -0.0081611941 0.0000000000
|
|
1 3 1 8 -0.1051853965 -0.0000000000
|
|
1 3 2 8 0.0423323139 0.0000000000
|
|
1 3 3 8 0.1062193933 -0.0000000000
|
|
1 3 1 9 -0.1000641362 -0.0000000000
|
|
1 3 2 9 -0.0872047290 -0.0000000000
|
|
1 3 3 9 0.0499744875 -0.0000000000
|
|
|
|
2 3 1 1 -0.0238690290 -0.0000000000
|
|
2 3 2 1 -0.0750879698 -0.0000000000
|
|
2 3 3 1 0.0185237912 -0.0000000000
|
|
2 3 1 2 0.0238690290 -0.0000000000
|
|
2 3 2 2 -0.0750879698 -0.0000000000
|
|
2 3 3 2 0.0185237912 -0.0000000000
|
|
2 3 1 3 -0.0000000000 0.0000000000
|
|
2 3 2 3 0.4928112611 -0.0000000000
|
|
2 3 3 3 -0.0068430179 -0.0000000000
|
|
2 3 1 4 -0.0577773314 -0.0000000000
|
|
2 3 2 4 -0.0507139932 0.0000000000
|
|
2 3 3 4 -0.0674982787 0.0000000000
|
|
2 3 1 5 0.0964151014 0.0000000000
|
|
2 3 2 5 -0.1368327003 0.0000000000
|
|
2 3 3 5 0.0643675465 -0.0000000000
|
|
2 3 1 6 0.0108111660 0.0000000000
|
|
2 3 2 6 0.0162290327 -0.0000000000
|
|
2 3 3 6 -0.0119715500 0.0000000000
|
|
2 3 1 7 -0.0108111660 -0.0000000000
|
|
2 3 2 7 0.0162290327 -0.0000000000
|
|
2 3 3 7 -0.0119715500 0.0000000000
|
|
2 3 1 8 0.0577773314 0.0000000000
|
|
2 3 2 8 -0.0507139932 0.0000000000
|
|
2 3 3 8 -0.0674982787 0.0000000000
|
|
2 3 1 9 -0.0964151014 -0.0000000000
|
|
2 3 2 9 -0.1368327003 0.0000000000
|
|
2 3 3 9 0.0643675465 0.0000000000
|
|
|
|
3 3 1 1 -0.0111946799 0.0000000000
|
|
3 3 2 1 -0.0176577894 -0.0000000000
|
|
3 3 3 1 -0.0714860346 -0.0000000000
|
|
3 3 1 2 0.0111946799 0.0000000000
|
|
3 3 2 2 -0.0176577894 -0.0000000000
|
|
3 3 3 2 -0.0714860346 0.0000000000
|
|
3 3 1 3 0.0000000000 0.0000000000
|
|
3 3 2 3 -0.0068236098 -0.0000000000
|
|
3 3 3 3 0.5056627965 0.0000000000
|
|
3 3 1 4 -0.1036602641 0.0000000000
|
|
3 3 2 4 -0.0683105905 0.0000000000
|
|
3 3 3 4 -0.1422854825 -0.0000000000
|
|
3 3 1 5 -0.0599808157 0.0000000000
|
|
3 3 2 5 0.0809098277 -0.0000000000
|
|
3 3 3 5 -0.0705354195 -0.0000000000
|
|
3 3 1 6 -0.0161678843 -0.0000000000
|
|
3 3 2 6 0.0084703571 0.0000000000
|
|
3 3 3 6 0.0314755384 0.0000000000
|
|
3 3 1 7 0.0161678843 0.0000000000
|
|
3 3 2 7 0.0084703571 0.0000000000
|
|
3 3 3 7 0.0314755384 -0.0000000000
|
|
3 3 1 8 0.1036602641 -0.0000000000
|
|
3 3 2 8 -0.0683105905 0.0000000000
|
|
3 3 3 8 -0.1422854825 0.0000000000
|
|
3 3 1 9 0.0599808157 -0.0000000000
|
|
3 3 2 9 0.0809098277 0.0000000000
|
|
3 3 3 9 -0.0705354195 -0.0000000000
|
|
|
|
1 4 1 1 -0.0481421536 0.0000000000
|
|
1 4 2 1 -0.0572047942 0.0000000000
|
|
1 4 3 1 -0.0400813698 -0.0000000000
|
|
1 4 1 2 0.0057633431 0.0000000000
|
|
1 4 2 2 -0.0073247146 -0.0000000000
|
|
1 4 3 2 0.0154228240 -0.0000000000
|
|
1 4 1 3 -0.1051889958 -0.0000000000
|
|
1 4 2 3 -0.0577775042 0.0000000000
|
|
1 4 3 3 -0.1036634060 -0.0000000000
|
|
|
|
2 4 1 1 -0.0664205984 0.0000000000
|
|
2 4 2 1 -0.1887671202 0.0000000000
|
|
2 4 3 1 -0.0923815028 0.0000000000
|
|
2 4 1 2 -0.0129316135 -0.0000000000
|
|
2 4 2 2 0.0125559970 0.0000000000
|
|
2 4 3 2 0.0097668177 -0.0000000000
|
|
2 4 1 3 -0.0423275186 0.0000000000
|
|
2 4 2 3 -0.0507136825 -0.0000000000
|
|
2 4 3 3 -0.0683100418 -0.0000000000
|
|
|
|
3 4 1 1 -0.0307542580 -0.0000000000
|
|
3 4 2 1 -0.0754604017 0.0000000000
|
|
3 4 3 1 -0.0705334920 -0.0000000000
|
|
3 4 1 2 -0.0144470760 -0.0000000000
|
|
3 4 2 2 -0.0010822329 -0.0000000000
|
|
3 4 3 2 0.0314752285 -0.0000000000
|
|
3 4 1 3 -0.1062192574 -0.0000000000
|
|
3 4 2 3 -0.0674962923 -0.0000000000
|
|
3 4 3 3 -0.1422832435 0.0000000000
|
|
|
|
1 5 1 1 0.0196290809 0.0000000000
|
|
1 5 2 1 0.0049262261 0.0000000000
|
|
1 5 3 1 0.0007469002 0.0000000000
|
|
1 5 1 2 -0.0209857644 -0.0000000000
|
|
1 5 2 2 -0.0062872397 -0.0000000000
|
|
1 5 3 2 -0.0073265286 -0.0000000000
|
|
1 5 1 3 -0.1000795133 -0.0000000000
|
|
1 5 2 3 0.0964066470 -0.0000000000
|
|
1 5 3 3 -0.0599640434 -0.0000000000
|
|
|
|
2 5 1 1 -0.0006806728 0.0000000000
|
|
2 5 2 1 -0.0013097408 -0.0000000000
|
|
2 5 3 1 -0.0182399662 0.0000000000
|
|
2 5 1 2 0.0091627459 -0.0000000000
|
|
2 5 2 2 -0.1349169138 0.0000000000
|
|
2 5 3 2 0.1239301640 -0.0000000000
|
|
2 5 1 3 0.0871908427 -0.0000000000
|
|
2 5 2 3 -0.1368297605 -0.0000000000
|
|
2 5 3 3 0.0809022359 0.0000000000
|
|
|
|
3 5 1 1 0.0062862968 0.0000000000
|
|
3 5 2 1 0.0130526513 0.0000000000
|
|
3 5 3 1 0.0314752285 0.0000000000
|
|
3 5 1 2 -0.0053438751 -0.0000000000
|
|
3 5 2 2 0.1257367214 -0.0000000000
|
|
3 5 3 2 -0.1422832435 -0.0000000000
|
|
3 5 1 3 -0.0499734958 -0.0000000000
|
|
3 5 2 3 0.0643641695 0.0000000000
|
|
3 5 3 3 -0.0705334920 0.0000000000
|
|
|
|
1 6 1 1 -0.1076792572 -0.0000000000
|
|
1 6 2 1 0.0408897655 0.0000000000
|
|
1 6 3 1 0.1109899346 -0.0000000000
|
|
1 6 1 2 -0.2071422438 -0.0000000000
|
|
1 6 2 2 -0.0253781465 -0.0000000000
|
|
1 6 3 2 0.1000454132 -0.0000000000
|
|
1 6 1 3 0.0020865862 -0.0000000000
|
|
1 6 2 3 0.0108088369 -0.0000000000
|
|
1 6 3 3 -0.0161697242 0.0000000000
|
|
|
|
2 6 1 1 0.0563397511 0.0000000000
|
|
2 6 2 1 -0.0482234211 0.0000000000
|
|
2 6 3 1 -0.0556201221 0.0000000000
|
|
2 6 1 2 -0.0345939507 -0.0000000000
|
|
2 6 2 2 -0.0297670300 -0.0000000000
|
|
2 6 3 2 0.0114792669 0.0000000000
|
|
2 6 1 3 0.0052019380 -0.0000000000
|
|
2 6 2 3 0.0162327540 0.0000000000
|
|
2 6 3 3 0.0084731485 -0.0000000000
|
|
|
|
3 6 1 1 0.1115631325 -0.0000000000
|
|
3 6 2 1 -0.0582404292 0.0000000000
|
|
3 6 3 1 -0.1422832435 0.0000000000
|
|
3 6 1 2 0.0807277538 -0.0000000000
|
|
3 6 2 2 0.0110962321 0.0000000000
|
|
3 6 3 2 -0.0705334920 0.0000000000
|
|
3 6 1 3 0.0081607792 0.0000000000
|
|
3 6 2 3 -0.0119704184 -0.0000000000
|
|
3 6 3 3 0.0314752285 -0.0000000000
|
|
|
|
1 7 1 1 -0.2071422438 -0.0000000000
|
|
1 7 2 1 0.0253781465 -0.0000000000
|
|
1 7 3 1 -0.1000454132 -0.0000000000
|
|
1 7 1 2 -0.1076792572 0.0000000000
|
|
1 7 2 2 -0.0408897655 -0.0000000000
|
|
1 7 3 2 -0.1109899346 -0.0000000000
|
|
1 7 1 3 0.0020865862 0.0000000000
|
|
1 7 2 3 -0.0108088369 0.0000000000
|
|
1 7 3 3 0.0161697242 -0.0000000000
|
|
|
|
2 7 1 1 0.0345939507 -0.0000000000
|
|
2 7 2 1 -0.0297670300 -0.0000000000
|
|
2 7 3 1 0.0114792669 -0.0000000000
|
|
2 7 1 2 -0.0563397511 -0.0000000000
|
|
2 7 2 2 -0.0482234211 -0.0000000000
|
|
2 7 3 2 -0.0556201221 0.0000000000
|
|
2 7 1 3 -0.0052019380 0.0000000000
|
|
2 7 2 3 0.0162327540 0.0000000000
|
|
2 7 3 3 0.0084731485 -0.0000000000
|
|
|
|
3 7 1 1 -0.0807277538 -0.0000000000
|
|
3 7 2 1 0.0110962321 -0.0000000000
|
|
3 7 3 1 -0.0705334920 0.0000000000
|
|
3 7 1 2 -0.1115631325 -0.0000000000
|
|
3 7 2 2 -0.0582404292 0.0000000000
|
|
3 7 3 2 -0.1422832435 0.0000000000
|
|
3 7 1 3 -0.0081607792 -0.0000000000
|
|
3 7 2 3 -0.0119704184 -0.0000000000
|
|
3 7 3 3 0.0314752285 0.0000000000
|
|
|
|
1 8 1 1 0.0057633431 0.0000000000
|
|
1 8 2 1 0.0073247146 0.0000000000
|
|
1 8 3 1 -0.0154228240 0.0000000000
|
|
1 8 1 2 -0.0481421536 0.0000000000
|
|
1 8 2 2 0.0572047942 -0.0000000000
|
|
1 8 3 2 0.0400813698 0.0000000000
|
|
1 8 1 3 -0.1051889958 0.0000000000
|
|
1 8 2 3 0.0577775042 -0.0000000000
|
|
1 8 3 3 0.1036634060 0.0000000000
|
|
|
|
2 8 1 1 0.0129316135 0.0000000000
|
|
2 8 2 1 0.0125559970 -0.0000000000
|
|
2 8 3 1 0.0097668177 0.0000000000
|
|
2 8 1 2 0.0664205984 -0.0000000000
|
|
2 8 2 2 -0.1887671202 0.0000000000
|
|
2 8 3 2 -0.0923815028 -0.0000000000
|
|
2 8 1 3 0.0423275186 -0.0000000000
|
|
2 8 2 3 -0.0507136825 -0.0000000000
|
|
2 8 3 3 -0.0683100418 -0.0000000000
|
|
|
|
3 8 1 1 0.0144470760 0.0000000000
|
|
3 8 2 1 -0.0010822329 0.0000000000
|
|
3 8 3 1 0.0314752285 -0.0000000000
|
|
3 8 1 2 0.0307542580 0.0000000000
|
|
3 8 2 2 -0.0754604017 -0.0000000000
|
|
3 8 3 2 -0.0705334920 0.0000000000
|
|
3 8 1 3 0.1062192574 0.0000000000
|
|
3 8 2 3 -0.0674962923 -0.0000000000
|
|
3 8 3 3 -0.1422832435 -0.0000000000
|
|
|
|
1 9 1 1 -0.0209857644 0.0000000000
|
|
1 9 2 1 0.0062872397 0.0000000000
|
|
1 9 3 1 0.0073265286 0.0000000000
|
|
1 9 1 2 0.0196290809 0.0000000000
|
|
1 9 2 2 -0.0049262261 -0.0000000000
|
|
1 9 3 2 -0.0007469002 -0.0000000000
|
|
1 9 1 3 -0.1000795133 0.0000000000
|
|
1 9 2 3 -0.0964066470 0.0000000000
|
|
1 9 3 3 0.0599640434 0.0000000000
|
|
|
|
2 9 1 1 -0.0091627459 0.0000000000
|
|
2 9 2 1 -0.1349169138 -0.0000000000
|
|
2 9 3 1 0.1239301640 -0.0000000000
|
|
2 9 1 2 0.0006806728 -0.0000000000
|
|
2 9 2 2 -0.0013097408 -0.0000000000
|
|
2 9 3 2 -0.0182399662 -0.0000000000
|
|
2 9 1 3 -0.0871908427 0.0000000000
|
|
2 9 2 3 -0.1368297605 -0.0000000000
|
|
2 9 3 3 0.0809022359 -0.0000000000
|
|
|
|
3 9 1 1 0.0053438751 0.0000000000
|
|
3 9 2 1 0.1257367214 -0.0000000000
|
|
3 9 3 1 -0.1422832435 -0.0000000000
|
|
3 9 1 2 -0.0062862968 -0.0000000000
|
|
3 9 2 2 0.0130526513 -0.0000000000
|
|
3 9 3 2 0.0314752285 0.0000000000
|
|
3 9 1 3 0.0499734958 0.0000000000
|
|
3 9 2 3 0.0643641695 -0.0000000000
|
|
3 9 3 3 -0.0705334920 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 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 2.648204E-03 2.669266E-03
|
|
2.669266E-03 2.681816E-03 3.318226E-03 3.318226E-03 3.370351E-03
|
|
3.370351E-03 3.459953E-03
|
|
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 5.812137E+02 5.858361E+02
|
|
- 5.858361E+02 5.885905E+02 7.282665E+02 7.282665E+02 7.397065E+02
|
|
- 7.397065E+02 7.593720E+02
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode1 1
|
|
- iomode2 0
|
|
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
|
|
amu 2.80855000E+01 1.59994000E+01
|
|
bandpp1 6
|
|
bandpp2 1
|
|
densfor_pred1 6
|
|
densfor_pred2 2
|
|
diemac 4.00000000E+00
|
|
ecut 2.50000000E+01 Hartree
|
|
etotal1 -1.1220500227E+02
|
|
etotal2 5.2744809229E+01
|
|
fcart1 -4.3220046901E-03 7.4859317138E-03 -7.7098194904E-19
|
|
-4.3220046901E-03 -7.4859317138E-03 -7.7098821155E-19
|
|
8.6440093801E-03 9.7482918426E-19 -7.7098821155E-19
|
|
-2.1528229981E-02 1.8335357209E-03 -1.8755005743E-02
|
|
1.2352003504E-02 1.7727226202E-02 -1.8755005743E-02
|
|
9.1762264775E-03 -1.9560761923E-02 -1.8755005743E-02
|
|
9.1762264775E-03 1.9560761923E-02 1.8755005743E-02
|
|
-2.1528229981E-02 -1.8335357209E-03 1.8755005743E-02
|
|
1.2352003504E-02 -1.7727226202E-02 1.8755005743E-02
|
|
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
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
istwfk1 2
|
|
istwfk2 1
|
|
ixc 11
|
|
jdtset 1 2
|
|
kptopt1 1
|
|
kptopt2 2
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 9.28430008E+00
|
|
P mkmem 1
|
|
P mkqmem 1
|
|
P mk1mem 1
|
|
natom 9
|
|
nband 24
|
|
ndtset 2
|
|
ngfft 45 45 48
|
|
nkpt 1
|
|
- npband1 4
|
|
- npband2 1
|
|
nqpt1 0
|
|
nqpt2 1
|
|
nstep 20
|
|
nsym 6
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 1
|
|
ortalg1 -2
|
|
ortalg2 2
|
|
paral_kgb1 1
|
|
paral_kgb2 0
|
|
prtpot1 0
|
|
prtpot2 1
|
|
rfatpol1 1 9
|
|
rfatpol2 1 2
|
|
rfphon1 0
|
|
rfphon2 1
|
|
rmm_diis1 1
|
|
rmm_diis2 0
|
|
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
|
|
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
spgroup 154
|
|
strten1 7.0363700250E-04 7.0363700256E-04 7.4700647455E-04
|
|
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 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
|
|
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
|
|
tolvrs1 0.00000000E+00
|
|
tolvrs2 1.00000000E-08
|
|
tolwfr1 1.00000000E-18
|
|
tolwfr2 0.00000000E+00
|
|
typat 1 1 1 2 2 2 2 2 2
|
|
wfoptalg1 114
|
|
wfoptalg2 0
|
|
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
|
|
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
|
|
-2.2845636000E+00 4.0347989381E-18 1.8015433333E+00
|
|
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
|
|
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
|
|
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
|
|
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
|
|
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
|
|
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
|
|
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
|
|
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
|
|
-4.3171995372E+00 7.6246649943E-18 3.4044235165E+00
|
|
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
|
|
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
|
|
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
|
|
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
|
|
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
|
|
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
|
|
xred 4.6500000000E-01 -1.1657958272E-17 0.0000000000E+00
|
|
-1.1657958272E-17 4.6500000000E-01 6.6666666667E-01
|
|
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
|
|
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
|
|
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
|
|
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
|
|
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
|
|
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
|
|
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
|
|
znucl 14.00000 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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] 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.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [4] 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.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [5] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [6] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
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-
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- [7] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
|
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
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|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 13.7 wall= 13.8
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 54.8 wall= 55.0
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