mirror of https://github.com/abinit/abinit.git
1336 lines
83 KiB
Plaintext
1336 lines
83 KiB
Plaintext
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.Version 9.11.2 of ABINIT
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.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Tue 18 Jul 2023.
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- ( at 23h21 )
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- input file -> /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/TestBot_MPI24/tutoparal_tgswvl_2_MPI24/tgswvl_2.abi
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- output file -> tgswvl_2_MPI24.abo
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- root for input files -> tgswvl_2_MPI24i
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- root for output files -> tgswvl_2_MPI24o
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1 (WVL).
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wvl_hgrid = 0.300 nwfshist = 6 wvl_crmult = 7.000 wvl_frmult = 8.000
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tl_radius = 0.000 tl_nprccg = 30
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natom = 65 ntypat = 2 nstates = 64 nsppol = 1
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================================================================================
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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 = 3 , fftalg0 =312 , 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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acell 1.0000000000E+02 1.0000000000E+02 1.0000000000E+02 Bohr
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amu 1.20110000E+01 1.00794000E+00
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- fftalg 312
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icoulomb 1
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iscf 2
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istwfk 1
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kptopt 0
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natom 65
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nband 64
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ngfft 2 2 2
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nkpt 1
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nstep 20
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nsym 1
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ntypat 2
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nwfshist 6
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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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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
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optstress 0
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prtden 0
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prteig 0
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prtwf 0
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spgroup 1
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timopt 10
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tolwfr 1.00000000E-04
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
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2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
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2 2 2 2 2
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usewvl 1
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wvl_bigdft_comp 0
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wvl_crmult 7.00000000E+00
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wvl_frmult 8.00000000E+00
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wvl_hgrid 3.00000000E-01
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xangst 2.6458860429E+01 2.6051552737E+01 1.3978425660E+01
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2.6458860429E+01 2.6934052737E+01 1.5226465660E+01
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2.6458860429E+01 2.6051552737E+01 1.6474515660E+01
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2.6458860429E+01 2.6934052737E+01 1.7722555660E+01
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2.6458860429E+01 2.6051552737E+01 1.8970595660E+01
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2.6458860429E+01 2.6934052737E+01 2.0218645660E+01
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2.6458860429E+01 2.6051552737E+01 2.1466685660E+01
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2.6458860429E+01 2.6934052737E+01 2.2714725660E+01
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2.6458860429E+01 2.6051552737E+01 2.3962775660E+01
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2.6458860429E+01 2.6934052737E+01 2.5210815660E+01
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2.6458860429E+01 2.6051552737E+01 2.6458855660E+01
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2.6458860429E+01 2.6934052737E+01 2.7706905660E+01
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2.6458860429E+01 2.6051552737E+01 2.8954945660E+01
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2.6458860429E+01 2.6934052737E+01 3.0202995660E+01
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2.6458860429E+01 2.6051552737E+01 3.1451035660E+01
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2.6458860429E+01 2.6934052737E+01 3.2699075660E+01
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2.6458860429E+01 2.6051552737E+01 3.3947125660E+01
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2.6458860429E+01 2.6934052737E+01 3.5195165660E+01
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2.6458860429E+01 2.6051552737E+01 3.6443205660E+01
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2.6458860429E+01 2.6934052737E+01 3.7691255660E+01
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2.6458860429E+01 2.6051552737E+01 3.8939295660E+01
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2.6458860429E+01 2.6669302737E+01 1.3104795660E+01
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2.7332490429E+01 2.5433802737E+01 1.3978425660E+01
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2.5585230429E+01 2.5433802737E+01 1.3978425660E+01
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2.7332490429E+01 2.7551802737E+01 1.5226465660E+01
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2.5585230429E+01 2.7551802737E+01 1.5226465660E+01
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2.7332490429E+01 2.5433802737E+01 1.6474515660E+01
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2.7332490429E+01 2.5433802737E+01 1.8970595660E+01
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2.7332490429E+01 2.7551802737E+01 2.0218645660E+01
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2.5585230429E+01 2.7551802737E+01 2.0218645660E+01
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2.7332490429E+01 2.5433802737E+01 2.1466685660E+01
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2.7332490429E+01 2.7551802737E+01 2.2714725660E+01
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2.5585230429E+01 2.5433802737E+01 3.8939295660E+01
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2.6458860429E+01 2.6669302737E+01 3.9812925660E+01
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5.1650921441E+01 5.2065361641E+01 5.2358463688E+01
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5.1650921441E+01 4.8062921691E+01 5.4716917490E+01
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5.1650921441E+01 4.8062921691E+01 6.4150770497E+01
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4.8349078559E+01 4.8062921691E+01 6.4150770497E+01
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5.1650921441E+01 5.2065361641E+01 6.6509224299E+01
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4.8349078559E+01 5.2065361641E+01 6.6509224299E+01
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5.1650921441E+01 4.8062921691E+01 6.8867678102E+01
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5.1650921441E+01 5.2065361641E+01 7.1226150802E+01
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4.8349078559E+01 5.2065361641E+01 7.1226150802E+01
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5.1650921441E+01 4.8062921691E+01 7.3584604605E+01
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4.8349078559E+01 4.8062921691E+01 7.3584604605E+01
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5.0000000000E+01 5.0397678328E+01 7.5235526047E+01
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xred 5.0000000000E-01 4.9230300010E-01 2.6415396267E-01
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5.0000000000E-01 5.0897983322E-01 2.8773850070E-01
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5.0000000000E-01 4.9230300010E-01 3.1132322770E-01
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5.0000000000E-01 5.0897983322E-01 3.3490776573E-01
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5.0000000000E-01 4.9230300010E-01 3.5849230376E-01
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5.0000000000E-01 5.0897983322E-01 3.8207703076E-01
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5.0000000000E-01 5.0897983322E-01 6.1792297796E-01
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5.0000000000E-01 4.9230300010E-01 6.4150770497E-01
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5.0000000000E-01 5.0897983322E-01 6.6509224299E-01
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5.0000000000E-01 4.9230300010E-01 6.8867678102E-01
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5.0000000000E-01 5.0897983322E-01 7.1226150802E-01
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5.0000000000E-01 4.9230300010E-01 7.3584604605E-01
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5.0000000000E-01 5.0397678328E-01 2.4764474825E-01
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4.8349078559E-01 4.8062921691E-01 2.6415396267E-01
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5.1650921441E-01 4.8062921691E-01 3.1132322770E-01
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5.1650921441E-01 5.2065361641E-01 3.3490776573E-01
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5.1650921441E-01 5.2065361641E-01 3.8207703076E-01
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4.8349078559E-01 5.2065361641E-01 3.8207703076E-01
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5.1650921441E-01 4.8062921691E-01 4.0566156879E-01
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4.8349078559E-01 4.8062921691E-01 4.0566156879E-01
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4.8349078559E-01 5.2065361641E-01 4.2924610682E-01
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4.8349078559E-01 4.8062921691E-01 4.5283083382E-01
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5.1650921441E-01 5.2065361641E-01 4.7641537185E-01
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4.8349078559E-01 5.2065361641E-01 4.7641537185E-01
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5.1650921441E-01 4.8062921691E-01 4.9999990987E-01
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4.8349078559E-01 4.8062921691E-01 4.9999990987E-01
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5.1650921441E-01 5.2065361641E-01 5.2358463688E-01
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4.8349078559E-01 5.2065361641E-01 5.2358463688E-01
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5.1650921441E-01 4.8062921691E-01 5.4716917490E-01
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4.8349078559E-01 4.8062921691E-01 5.4716917490E-01
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5.1650921441E-01 5.2065361641E-01 5.7075390191E-01
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4.8349078559E-01 5.2065361641E-01 5.7075390191E-01
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5.1650921441E-01 4.8062921691E-01 5.9433843994E-01
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4.8349078559E-01 4.8062921691E-01 5.9433843994E-01
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|
5.1650921441E-01 5.2065361641E-01 6.1792297796E-01
|
|
4.8349078559E-01 5.2065361641E-01 6.1792297796E-01
|
|
5.1650921441E-01 4.8062921691E-01 6.4150770497E-01
|
|
4.8349078559E-01 4.8062921691E-01 6.4150770497E-01
|
|
5.1650921441E-01 5.2065361641E-01 6.6509224299E-01
|
|
4.8349078559E-01 5.2065361641E-01 6.6509224299E-01
|
|
5.1650921441E-01 4.8062921691E-01 6.8867678102E-01
|
|
4.8349078559E-01 4.8062921691E-01 6.8867678102E-01
|
|
5.1650921441E-01 5.2065361641E-01 7.1226150802E-01
|
|
4.8349078559E-01 5.2065361641E-01 7.1226150802E-01
|
|
5.1650921441E-01 4.8062921691E-01 7.3584604605E-01
|
|
4.8349078559E-01 4.8062921691E-01 7.3584604605E-01
|
|
5.0000000000E-01 5.0397678328E-01 7.5235526047E-01
|
|
znucl 6.00000 1.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
- --> not optimal distribution: autoparal keyword recommended in input file <--
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 65, nkpt: 1, mband: 64, nsppol: 1, nspinor: 1, nspden: 1, mpw: 0, }
|
|
cutoff_energies: {ecut: -1.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.28000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 2, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)=100.0000000 0.0000000 0.0000000 G(1)= 0.0100000 0.0000000 0.0000000
|
|
R(2)= 0.0000000100.0000000 0.0000000 G(2)= 0.0000000 0.0100000 0.0000000
|
|
R(3)= 0.0000000 0.0000000100.0000000 G(3)= 0.0000000 0.0000000 0.0100000
|
|
Unit cell volume ucvol= 1.0000000E+06 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/C-q4
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/C-q4
|
|
- Goedecker pseudopotential for C
|
|
- 6.00000 4.00000 70301 znucl, zion, pspdat
|
|
10 1 1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.3488305
|
|
cc(1:2)= -8.5137711 1.2284320
|
|
for angular momentum l = 0 r(l) = 0.3045532
|
|
h11, h12, h13 = 9.5228418 0.0000000 0.0000000
|
|
h22, h23 = 0.0000000 0.0000000
|
|
h33 = 0.0000000
|
|
for angular momentum l = 1 r(l) = 0.2326773
|
|
h11, h12, h13 = 0.0000000 0.0000000 0.0000000
|
|
h22, h23 = 0.0000000 0.0000000
|
|
h33 = 0.0000000
|
|
k11, k12, k13 = 0.0041037 0.0000000 0.0000000
|
|
k22, k23 = 0.0000000 0.0000000
|
|
k33 = 0.0000000
|
|
-
|
|
- wvl_descr_psp_fill : COMMENT -
|
|
- the pseudo-potential does not include geometric information,
|
|
- values have been computed.
|
|
radii_cf(1)= 1.5843663; radii_cf(2)= 0.2326773; rad_cov= 0.2326773
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -0.16970205
|
|
--- l ekb(1:nproj) -->
|
|
0 0.953589
|
|
1 0.000000
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/H-q1
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze2/tests/Pspdir/H-q1
|
|
- Goedecker pseudopotential for H
|
|
- 1.00000 1.00000 70301 znucl, zion, pspdat
|
|
10 1 -1 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.2000000
|
|
cc(1:2)= -4.1802368 0.7250748
|
|
-
|
|
- wvl_descr_psp_fill : COMMENT -
|
|
- the pseudo-potential does not include geometric information,
|
|
- values have been computed.
|
|
radii_cf(1)= 1.4634185; radii_cf(2)= 0.2000000; rad_cov= 0.2000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= -0.00129789
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-4.63468806E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
setup2: nwvl coarse and fine are 1103876 39862
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 2, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-04, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) grdnorm vres2
|
|
ETOT 1 -143.36396982737 -1.434E+02 4.231E-02 1.176E+04
|
|
ETOT 2 -146.83610806750 -3.472E+00 2.930E-02 1.464E+04
|
|
ETOT 3 -136.88031277909 9.956E+00 5.602E-02 2.138E+04
|
|
ETOT 4 -150.86303674412 -1.398E+01 6.079E-02 2.346E+04
|
|
ETOT 5 -136.65845071125 1.420E+01 8.919E-02 5.364E+03
|
|
ETOT 6 -146.12245709926 -9.464E+00 2.445E-02 2.020E+01
|
|
ETOT 7 -145.16591453053 9.565E-01 6.084E-03 4.485E+00
|
|
ETOT 8 -145.47292976854 -3.070E-01 2.597E-03 1.528E-01
|
|
ETOT 9 -145.41495084589 5.798E-02 1.234E-03 4.205E-02
|
|
ETOT 10 -145.43928173098 -2.433E-02 7.134E-04 2.751E-03
|
|
ETOT 11 -145.43872481946 5.569E-04 4.333E-04 1.272E-03
|
|
ETOT 12 -145.44203924508 -3.314E-03 2.777E-04 2.600E-04
|
|
ETOT 13 -145.44298852833 -9.493E-04 1.836E-04 1.110E-04
|
|
ETOT 14 -145.44378240067 -7.939E-04 1.246E-04 3.969E-05
|
|
ETOT 15 -145.44418523143 -4.028E-04 8.635E-05 1.738E-05
|
|
|
|
At SCF step 15 max grdnorm= 8.63E-05 < tolwfr= 1.00E-04 =>converged.
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 23.7000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 24.3000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 70.8000000, ]
|
|
lattice_lengths: [ 23.70000, 24.30000, 70.80000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.0774428E+04
|
|
convergence: {deltae: -4.028E-04, res2: 1.738E-05, residm: 8.635E-05, diffor: null, }
|
|
etotal : -1.45444185E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 0.00000000E+00
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.0000E-01, 4.6569E-01, 1.6688E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 2.0020E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 2.3351E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 2.6682E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 3.0013E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 3.3344E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 3.6675E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 4.0007E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 4.3338E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 4.6669E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 5.0000E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 5.3331E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 5.6662E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 5.9993E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 6.3325E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 6.6656E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 6.9987E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 7.3318E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 7.6649E-01, C]
|
|
- [ 5.0000E-01, 5.3431E-01, 7.9980E-01, C]
|
|
- [ 5.0000E-01, 4.6569E-01, 8.3312E-01, C]
|
|
- [ 5.0000E-01, 5.1373E-01, 1.4357E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 1.6688E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 1.6688E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 2.0020E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 2.0020E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 2.3351E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 2.3351E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 2.6682E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 2.6682E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 3.0013E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 3.0013E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 3.3344E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 3.3344E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 3.6675E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 3.6675E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 4.0007E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 4.0007E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 4.3338E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 4.3338E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 4.6669E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 4.6669E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 5.0000E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 5.0000E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 5.3331E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 5.3331E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 5.6662E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 5.6662E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 5.9993E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 5.9993E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 6.3325E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 6.3325E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 6.6656E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 6.6656E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 6.9987E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 6.9987E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 7.3318E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 7.3318E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 7.6649E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 7.6649E-01, H]
|
|
- [ 5.6966E-01, 5.8235E-01, 7.9980E-01, H]
|
|
- [ 4.3034E-01, 5.8235E-01, 7.9980E-01, H]
|
|
- [ 5.6966E-01, 4.1765E-01, 8.3312E-01, H]
|
|
- [ 4.3034E-01, 4.1765E-01, 8.3312E-01, H]
|
|
- [ 5.0000E-01, 5.1373E-01, 8.5643E-01, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.35440370E-07, 2.42483306E-02, 2.19402422E-02, ]
|
|
- [ 1.26145291E-06, -4.71464646E-02, -3.66658864E-03, ]
|
|
- [ 1.11220959E-06, 5.31664986E-02, -1.20759605E-03, ]
|
|
- [ 9.96282452E-07, -5.31288838E-02, -2.44181461E-04, ]
|
|
- [ 6.73030366E-07, 5.33244799E-02, -6.44125199E-05, ]
|
|
- [ 8.57017462E-07, -5.34140995E-02, -5.76289817E-05, ]
|
|
- [ 6.15069661E-07, 5.34359937E-02, -3.08869271E-05, ]
|
|
- [ 9.12276804E-07, -5.34547091E-02, 1.91846803E-05, ]
|
|
- [ 6.95942106E-07, 5.34656496E-02, 5.71357518E-06, ]
|
|
- [ 8.42044114E-07, -5.34652075E-02, -2.06499407E-05, ]
|
|
- [ 7.30949093E-07, 5.34645288E-02, 1.14802739E-05, ]
|
|
- [ 8.43726038E-07, -5.34677683E-02, 2.95171518E-05, ]
|
|
- [ 6.95708411E-07, 5.34662702E-02, 9.21035339E-06, ]
|
|
- [ 9.30966663E-07, -5.34567227E-02, -7.78148464E-06, ]
|
|
- [ 6.47789353E-07, 5.34381839E-02, 4.43349845E-05, ]
|
|
- [ 9.00362873E-07, -5.34161012E-02, 6.79580990E-05, ]
|
|
- [ 7.35112639E-07, 5.33265976E-02, 7.68462910E-05, ]
|
|
- [ 1.05312382E-06, -5.31335208E-02, 2.51154273E-04, ]
|
|
- [ 1.26362014E-06, 5.31749248E-02, 1.21868366E-03, ]
|
|
- [ 1.24758616E-06, -4.71496231E-02, 3.66583796E-03, ]
|
|
- [ 6.46930142E-07, 2.42540141E-02, -2.19423339E-02, ]
|
|
- [ -3.72325362E-07, 7.49701970E-03, -1.91158236E-02, ]
|
|
- [ 1.53107205E-02, -1.27198494E-02, -2.14567576E-03, ]
|
|
- [ -1.53114993E-02, -1.27199396E-02, -2.14557428E-03, ]
|
|
- [ 1.55546254E-02, 1.44664733E-02, 1.11155043E-03, ]
|
|
- [ -1.55554437E-02, 1.44669260E-02, 1.11149061E-03, ]
|
|
- [ 1.63377819E-02, -1.46140848E-02, -1.50714417E-04, ]
|
|
- [ -1.63385264E-02, -1.46146240E-02, -1.50785698E-04, ]
|
|
- [ 1.62341786E-02, 1.45034361E-02, -1.04540730E-06, ]
|
|
- [ -1.62350102E-02, 1.45036581E-02, -1.07121228E-06, ]
|
|
- [ 1.62436234E-02, -1.45208732E-02, 1.30714281E-05, ]
|
|
- [ -1.62443917E-02, -1.45210772E-02, 1.30467739E-05, ]
|
|
- [ 1.62479979E-02, 1.45160320E-02, -1.73009116E-06, ]
|
|
- [ -1.62488770E-02, 1.45160252E-02, -1.79117327E-06, ]
|
|
- [ 1.62486982E-02, -1.45184798E-02, -9.45659462E-07, ]
|
|
- [ -1.62495139E-02, -1.45185502E-02, -9.87119580E-07, ]
|
|
- [ 1.62500783E-02, 1.45174137E-02, -8.07020535E-07, ]
|
|
- [ -1.62509824E-02, 1.45173949E-02, -8.44585177E-07, ]
|
|
- [ 1.62491967E-02, -1.45186826E-02, -1.87004231E-06, ]
|
|
- [ -1.62500222E-02, -1.45187897E-02, -1.93560820E-06, ]
|
|
- [ 1.62503531E-02, 1.45176135E-02, -3.44969131E-06, ]
|
|
- [ -1.62512483E-02, 1.45177279E-02, -3.48537384E-06, ]
|
|
- [ 1.62494562E-02, -1.45188421E-02, -2.40992441E-06, ]
|
|
- [ -1.62502688E-02, -1.45190744E-02, -2.44379547E-06, ]
|
|
- [ 1.62504313E-02, 1.45176558E-02, -1.55939412E-06, ]
|
|
- [ -1.62513268E-02, 1.45177606E-02, -1.58804890E-06, ]
|
|
- [ 1.62492684E-02, -1.45187580E-02, -2.90862649E-06, ]
|
|
- [ -1.62500970E-02, -1.45188649E-02, -2.91014693E-06, ]
|
|
- [ 1.62501826E-02, 1.45176321E-02, -4.03540823E-06, ]
|
|
- [ -1.62510909E-02, 1.45176546E-02, -4.06584650E-06, ]
|
|
- [ 1.62488467E-02, -1.45186342E-02, -3.54391929E-06, ]
|
|
- [ -1.62496600E-02, -1.45187756E-02, -3.57207530E-06, ]
|
|
- [ 1.62481190E-02, 1.45162071E-02, -2.72473506E-06, ]
|
|
- [ -1.62490033E-02, 1.45163003E-02, -2.72195740E-06, ]
|
|
- [ 1.62439124E-02, -1.45212394E-02, -1.73802675E-05, ]
|
|
- [ -1.62446960E-02, -1.45214993E-02, -1.74123372E-05, ]
|
|
- [ 1.62345325E-02, 1.45039833E-02, -3.40822149E-06, ]
|
|
- [ -1.62354195E-02, 1.45042071E-02, -3.40671134E-06, ]
|
|
- [ 1.63380558E-02, -1.46146927E-02, 1.46883494E-04, ]
|
|
- [ -1.63388803E-02, -1.46151963E-02, 1.46927724E-04, ]
|
|
- [ 1.55544419E-02, 1.44675286E-02, -1.11631580E-03, ]
|
|
- [ -1.55552598E-02, 1.44679701E-02, -1.11629797E-03, ]
|
|
- [ 1.53120274E-02, -1.27199009E-02, 2.13890804E-03, ]
|
|
- [ -1.53128597E-02, -1.27199838E-02, 2.13878558E-03, ]
|
|
- [ -3.75408601E-07, 7.49142098E-03, 1.91184742E-02, ]
|
|
force_length_stats: {min: 2.00204060E-02, max: 5.34677764E-02, mean: 3.09963868E-02, }
|
|
...
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
|
|
reduced coordinates (array xred) for 65 atoms
|
|
0.500000000000 0.465685528554 0.166884121903
|
|
0.500000000000 0.534314471446 0.200195616294
|
|
0.500000000000 0.465685528554 0.233507377595
|
|
0.500000000000 0.534314471446 0.266818871986
|
|
0.500000000000 0.465685528554 0.300130366378
|
|
0.500000000000 0.534314471446 0.333442127679
|
|
0.500000000000 0.465685528554 0.366753622070
|
|
0.500000000000 0.534314471446 0.400065116461
|
|
0.500000000000 0.465685528554 0.433376877763
|
|
0.500000000000 0.534314471446 0.466688372154
|
|
0.500000000000 0.465685528554 0.499999866545
|
|
0.500000000000 0.534314471446 0.533311627846
|
|
0.500000000000 0.465685528554 0.566623122237
|
|
0.500000000000 0.534314471446 0.599934883539
|
|
0.500000000000 0.465685528554 0.633246377930
|
|
0.500000000000 0.534314471446 0.666557872321
|
|
0.500000000000 0.465685528554 0.699869633622
|
|
0.500000000000 0.534314471446 0.733181128014
|
|
0.500000000000 0.465685528554 0.766492622405
|
|
0.500000000000 0.534314471446 0.799804383706
|
|
0.500000000000 0.465685528554 0.833115878097
|
|
0.500000000000 0.513725788578 0.143566022447
|
|
0.569659132552 0.417645268530 0.166884121903
|
|
0.430340867448 0.417645268530 0.166884121903
|
|
0.569659132552 0.582354731470 0.200195616294
|
|
0.430340867448 0.582354731470 0.200195616294
|
|
0.569659132552 0.417645268530 0.233507377595
|
|
0.430340867448 0.417645268530 0.233507377595
|
|
0.569659132552 0.582354731470 0.266818871986
|
|
0.430340867448 0.582354731470 0.266818871986
|
|
0.569659132552 0.417645268530 0.300130366378
|
|
0.430340867448 0.417645268530 0.300130366378
|
|
0.569659132552 0.582354731470 0.333442127679
|
|
0.430340867448 0.582354731470 0.333442127679
|
|
0.569659132552 0.417645268530 0.366753622070
|
|
0.430340867448 0.417645268530 0.366753622070
|
|
0.569659132552 0.582354731470 0.400065116461
|
|
0.430340867448 0.582354731470 0.400065116461
|
|
0.569659132552 0.417645268530 0.433376877763
|
|
0.430340867448 0.417645268530 0.433376877763
|
|
0.569659132552 0.582354731470 0.466688372154
|
|
0.430340867448 0.582354731470 0.466688372154
|
|
0.569659132552 0.417645268530 0.499999866545
|
|
0.430340867448 0.417645268530 0.499999866545
|
|
0.569659132552 0.582354731470 0.533311627846
|
|
0.430340867448 0.582354731470 0.533311627846
|
|
0.569659132552 0.417645268530 0.566623122237
|
|
0.430340867448 0.417645268530 0.566623122237
|
|
0.569659132552 0.582354731470 0.599934883539
|
|
0.430340867448 0.582354731470 0.599934883539
|
|
0.569659132552 0.417645268530 0.633246377930
|
|
0.430340867448 0.417645268530 0.633246377930
|
|
0.569659132552 0.582354731470 0.666557872321
|
|
0.430340867448 0.582354731470 0.666557872321
|
|
0.569659132552 0.417645268530 0.699869633622
|
|
0.430340867448 0.417645268530 0.699869633622
|
|
0.569659132552 0.582354731470 0.733181128014
|
|
0.430340867448 0.582354731470 0.733181128014
|
|
0.569659132552 0.417645268530 0.766492622405
|
|
0.430340867448 0.417645268530 0.766492622405
|
|
0.569659132552 0.582354731470 0.799804383706
|
|
0.430340867448 0.582354731470 0.799804383706
|
|
0.569659132552 0.417645268530 0.833115878097
|
|
0.430340867448 0.417645268530 0.833115878097
|
|
0.500000000000 0.513725788578 0.856433977553
|
|
rms dE/dt= 5.1622E-01; max dE/dt= 1.5534E+00; dE/dt below (all hartree)
|
|
1 -0.000024925351 -0.589250885522 -1.553512128907
|
|
2 -0.000039761848 1.145642637133 0.259451496210
|
|
3 -0.000036224781 -1.291962368950 0.085354820942
|
|
4 -0.000033477308 1.291015424592 0.017145068116
|
|
5 -0.000025816234 -1.295801314551 0.004417427068
|
|
6 -0.000030176728 1.297946165506 0.003937152566
|
|
7 -0.000024442565 -1.298511100399 0.002043815098
|
|
8 -0.000031486374 1.298932978326 -0.001501254704
|
|
9 -0.000026359242 -1.299231738117 -0.000547500463
|
|
10 -0.000029821859 1.299188088937 0.001319036460
|
|
11 -0.000027188907 -1.299204502336 -0.000955782731
|
|
12 -0.000029861721 1.299250315864 -0.002232793686
|
|
13 -0.000026353703 -1.299246819454 -0.000795072360
|
|
14 -0.000031929324 1.298981909087 0.000407949772
|
|
15 -0.000025218022 -1.298564322475 -0.003281896240
|
|
16 -0.000031204014 1.297994806943 -0.004954412753
|
|
17 -0.000027287583 -1.295852774397 -0.005583696742
|
|
18 -0.000034824449 1.291128103866 -0.017924701868
|
|
19 -0.000039813211 -1.292167126022 -0.086425782616
|
|
20 -0.000039433206 1.145719388943 -0.259684307195
|
|
21 -0.000025197658 -0.589388996216 1.553374259486
|
|
22 -0.000001041303 -0.182194031324 1.353257331321
|
|
23 -0.362873941200 0.309075888785 0.151770864261
|
|
24 0.362872669013 0.309078079260 0.151763679932
|
|
25 -0.368654487192 -0.351551754026 -0.078840749507
|
|
26 0.368654149150 -0.351562755641 -0.078836514182
|
|
27 -0.387215297132 0.355105808285 0.010527601350
|
|
28 0.387213209420 0.355118911285 0.010532648062
|
|
29 -0.384759898102 -0.352449950083 -0.000068964503
|
|
30 0.384759876847 -0.352455344241 -0.000067137511
|
|
31 -0.384983740309 0.352840766792 -0.001068436448
|
|
32 0.384982217212 0.352845723811 -0.001066690929
|
|
33 -0.385087416349 -0.352756029517 -0.000020488886
|
|
34 0.385088519454 -0.352755865373 -0.000016164273
|
|
35 -0.385104011791 0.352782606638 -0.000076026650
|
|
36 0.385103613834 0.352784317289 -0.000073091274
|
|
37 -0.385136720605 -0.352789604978 -0.000085842286
|
|
38 0.385138416285 -0.352789149044 -0.000083182710
|
|
39 -0.385115828160 0.352787535712 -0.000010580345
|
|
40 0.385115661176 0.352790136174 -0.000005938280
|
|
41 -0.385143233335 -0.352794460752 0.000101258804
|
|
42 0.385144718187 -0.352797241388 0.000103785128
|
|
43 -0.385121977179 0.352791409439 0.000027643308
|
|
44 0.385121504934 0.352797055858 0.000030041379
|
|
45 -0.385145086768 -0.352795487853 -0.000032574237
|
|
46 0.385146580424 -0.352798034185 -0.000030545478
|
|
47 -0.385117527634 0.352789366873 0.000062951415
|
|
48 0.385117432530 0.352791965487 0.000063059062
|
|
49 -0.385139193187 -0.352794913730 0.000142727562
|
|
50 0.385140988500 -0.352795459582 0.000144882592
|
|
51 -0.385107532256 0.352786359576 0.000107930145
|
|
52 0.385107077563 0.352789794561 0.000109923591
|
|
53 -0.385090284773 -0.352760284244 0.000049931902
|
|
54 0.385091512661 -0.352762550176 0.000049735244
|
|
55 -0.384990589033 0.352849663998 0.001087543601
|
|
56 0.384989429881 0.352855980070 0.001089814132
|
|
57 -0.384768285243 -0.352463246094 0.000098322741
|
|
58 0.384769576879 -0.352468684574 0.000098215823
|
|
59 -0.387221787406 0.355120578905 -0.010542330705
|
|
60 0.387221596546 0.355132818166 -0.010545462226
|
|
61 -0.368650137665 -0.351577398787 0.078892179116
|
|
62 0.368649791510 -0.351588127039 0.078890916662
|
|
63 -0.362904913842 0.309077140208 -0.151577668322
|
|
64 0.362904908872 0.309079153011 -0.151568998678
|
|
65 -0.000000968230 -0.182057982492 -1.353730952276
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 6.27074992179150 5.98825308436850 6.25243818408600
|
|
2 6.27074992179150 6.87075308436850 7.50047818408599
|
|
3 6.27074992179150 5.98825308436850 8.74852818408600
|
|
4 6.27074992179150 6.87075308436850 9.99656818408600
|
|
5 6.27074992179150 5.98825308436850 11.24460818408600
|
|
6 6.27074992179150 6.87075308436850 12.49265818408600
|
|
7 6.27074992179150 5.98825308436850 13.74069818408600
|
|
8 6.27074992179150 6.87075308436850 14.98873818408599
|
|
9 6.27074992179150 5.98825308436850 16.23678818408600
|
|
10 6.27074992179150 6.87075308436850 17.48482818408600
|
|
11 6.27074992179150 5.98825308436850 18.73286818408599
|
|
12 6.27074992179150 6.87075308436850 19.98091818408599
|
|
13 6.27074992179150 5.98825308436850 21.22895818408599
|
|
14 6.27074992179150 6.87075308436850 22.47700818408599
|
|
15 6.27074992179150 5.98825308436850 23.72504818408600
|
|
16 6.27074992179150 6.87075308436850 24.97308818408599
|
|
17 6.27074992179150 5.98825308436850 26.22113818408599
|
|
18 6.27074992179150 6.87075308436850 27.46917818408600
|
|
19 6.27074992179150 5.98825308436850 28.71721818408600
|
|
20 6.27074992179150 6.87075308436850 29.96526818408600
|
|
21 6.27074992179150 5.98825308436850 31.21330818408599
|
|
22 6.27074992179150 6.60600308436850 5.37880818408600
|
|
23 7.14437992179150 5.37050308436850 6.25243818408600
|
|
24 5.39711992179150 5.37050308436850 6.25243818408600
|
|
25 7.14437992179150 7.48850308436850 7.50047818408599
|
|
26 5.39711992179150 7.48850308436850 7.50047818408599
|
|
27 7.14437992179150 5.37050308436850 8.74852818408600
|
|
28 5.39711992179150 5.37050308436850 8.74852818408600
|
|
29 7.14437992179150 7.48850308436850 9.99656818408600
|
|
30 5.39711992179150 7.48850308436850 9.99656818408600
|
|
31 7.14437992179150 5.37050308436850 11.24460818408600
|
|
32 5.39711992179150 5.37050308436850 11.24460818408600
|
|
33 7.14437992179150 7.48850308436850 12.49265818408600
|
|
34 5.39711992179150 7.48850308436850 12.49265818408600
|
|
35 7.14437992179150 5.37050308436850 13.74069818408600
|
|
36 5.39711992179150 5.37050308436850 13.74069818408600
|
|
37 7.14437992179150 7.48850308436850 14.98873818408599
|
|
38 5.39711992179150 7.48850308436850 14.98873818408599
|
|
39 7.14437992179150 5.37050308436850 16.23678818408600
|
|
40 5.39711992179150 5.37050308436850 16.23678818408600
|
|
41 7.14437992179150 7.48850308436850 17.48482818408600
|
|
42 5.39711992179150 7.48850308436850 17.48482818408600
|
|
43 7.14437992179150 5.37050308436850 18.73286818408599
|
|
44 5.39711992179150 5.37050308436850 18.73286818408599
|
|
45 7.14437992179150 7.48850308436850 19.98091818408599
|
|
46 5.39711992179150 7.48850308436850 19.98091818408599
|
|
47 7.14437992179150 5.37050308436850 21.22895818408599
|
|
48 5.39711992179150 5.37050308436850 21.22895818408599
|
|
49 7.14437992179150 7.48850308436850 22.47700818408599
|
|
50 5.39711992179150 7.48850308436850 22.47700818408599
|
|
51 7.14437992179150 5.37050308436850 23.72504818408600
|
|
52 5.39711992179150 5.37050308436850 23.72504818408600
|
|
53 7.14437992179150 7.48850308436850 24.97308818408599
|
|
54 5.39711992179150 7.48850308436850 24.97308818408599
|
|
55 7.14437992179150 5.37050308436850 26.22113818408599
|
|
56 5.39711992179150 5.37050308436850 26.22113818408599
|
|
57 7.14437992179150 7.48850308436850 27.46917818408600
|
|
58 5.39711992179150 7.48850308436850 27.46917818408600
|
|
59 7.14437992179150 5.37050308436850 28.71721818408600
|
|
60 5.39711992179150 5.37050308436850 28.71721818408600
|
|
61 7.14437992179150 7.48850308436850 29.96526818408600
|
|
62 5.39711992179150 7.48850308436850 29.96526818408600
|
|
63 7.14437992179150 5.37050308436850 31.21330818408599
|
|
64 5.39711992179150 5.37050308436850 31.21330818408599
|
|
65 6.27074992179150 6.60600308436850 32.08693818408599
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000063544037 0.02424833056963 0.02194024222552
|
|
2 0.00000126145291 -0.04714646460136 -0.00366658863771
|
|
3 0.00000111220959 0.05316649861193 -0.00120759604919
|
|
4 0.00000099628245 -0.05312888383834 -0.00024418146125
|
|
5 0.00000067303037 0.05332447991240 -0.00006441251989
|
|
6 0.00000085701746 -0.05341409951381 -0.00005762898172
|
|
7 0.00000061506966 0.05343599373328 -0.00003088692710
|
|
8 0.00000091227680 -0.05345470909487 0.00001918468028
|
|
9 0.00000069594211 0.05346564960647 0.00000571357518
|
|
10 0.00000084204411 -0.05346520747394 -0.00002064994068
|
|
11 0.00000073094909 0.05346452879242 0.00001148027387
|
|
12 0.00000084372604 -0.05346776825281 0.00002951715177
|
|
13 0.00000069570841 0.05346627023764 0.00000921035339
|
|
14 0.00000093096666 -0.05345672270646 -0.00000778148464
|
|
15 0.00000064778935 0.05343818394219 0.00004433498446
|
|
16 0.00000090036287 -0.05341610121904 0.00006795809905
|
|
17 0.00000073511264 0.05332659760154 0.00007684629098
|
|
18 0.00000105312382 -0.05313352084552 0.00025115427299
|
|
19 0.00000126362014 0.05317492482890 0.00121868366209
|
|
20 0.00000124758616 -0.04714962311204 0.00366583796404
|
|
21 0.00000064693014 0.02425401413729 -0.02194233388173
|
|
22 -0.00000037232536 0.00749701969728 -0.01911582359691
|
|
23 0.01531072049730 -0.01271984944301 -0.00214567575708
|
|
24 -0.01531149934289 -0.01271993958602 -0.00214557428351
|
|
25 0.01555462539150 0.01446647330644 0.00111155042608
|
|
26 -0.01555544365248 0.01446692604778 0.00111149060510
|
|
27 0.01633778192903 -0.01461408481336 -0.00015071441653
|
|
28 -0.01633852636429 -0.01461462403146 -0.00015078569777
|
|
29 0.01623417859442 0.01450343610715 -0.00000104540730
|
|
30 -0.01623501022199 0.01450365808894 -0.00000107121228
|
|
31 0.01624362341328 -0.01452087322927 0.00001307142807
|
|
32 -0.01624439167200 -0.01452107722183 0.00001304677385
|
|
33 0.01624799792974 0.01451603196860 -0.00000173009116
|
|
34 -0.01624887699865 0.01451602521373 -0.00000179117327
|
|
35 0.01624869815939 -0.01451847980732 -0.00000094565946
|
|
36 -0.01624951389232 -0.01451855020449 -0.00000098711958
|
|
37 0.01625007827810 0.01451741367485 -0.00000080702053
|
|
38 -0.01625098235015 0.01451739491212 -0.00000084458518
|
|
39 0.01624919674032 -0.01451868264986 -0.00000187004231
|
|
40 -0.01625002221899 -0.01451878966477 -0.00000193560820
|
|
41 0.01625035307684 0.01451761350092 -0.00000344969131
|
|
42 -0.01625124825321 0.01451772793037 -0.00000348537384
|
|
43 0.01624945619263 -0.01451884206249 -0.00000240992441
|
|
44 -0.01625026879103 -0.01451907442542 -0.00000244379547
|
|
45 0.01625043128077 0.01451765576845 -0.00000155939412
|
|
46 -0.01625132682861 0.01451776055576 -0.00000158804890
|
|
47 0.01624926844810 -0.01451875800629 -0.00000290862649
|
|
48 -0.01625009695964 -0.01451886494512 -0.00000291014693
|
|
49 0.01625018260645 0.01451763214198 -0.00000403540823
|
|
50 -0.01625109088242 0.01451765460505 -0.00000406584650
|
|
51 0.01624884670220 -0.01451863424919 -0.00000354391929
|
|
52 -0.01624966004120 -0.01451877560663 -0.00000357207530
|
|
53 0.01624811896029 0.01451620706025 -0.00000272473506
|
|
54 -0.01624900329429 0.01451630030848 -0.00000272195740
|
|
55 0.01624391238897 -0.01452123936945 -0.00001738026753
|
|
56 -0.01624469600399 -0.01452149929010 -0.00001741233717
|
|
57 0.01623453248223 0.01450398326808 -0.00000340822149
|
|
58 -0.01623541950602 0.01450420707383 -0.00000340671134
|
|
59 0.01633805578024 -0.01461469265780 0.00014688349385
|
|
60 -0.01633888025146 -0.01461519633110 0.00014692772438
|
|
61 0.01555444186712 0.01446752864638 -0.00111631579741
|
|
62 -0.01555525978583 0.01446797013825 -0.00111629796613
|
|
63 0.01531202735985 -0.01271990094189 0.00213890803646
|
|
64 -0.01531285967452 -0.01271998377326 0.00213878558387
|
|
65 -0.00000037540860 0.00749142097992 0.01911847419401
|
|
frms,max,avg= 1.9670000E-02 5.3467768E-02 4.163E-07 6.771E-07 2.019E-06 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00003267565485 1.24689918685734 1.12821252217340
|
|
2 0.00006486651128 -2.42436848202086 -0.18854355262832
|
|
3 0.00005719211177 2.73393105133197 -0.06209708035193
|
|
4 0.00005123089921 -2.73199682206725 -0.01255631453067
|
|
5 0.00003460861000 2.74205477574770 -0.00331222466820
|
|
6 0.00004406960606 -2.74666320055480 -0.00296340113985
|
|
7 0.00003162815098 2.74778904649225 -0.00158826951690
|
|
8 0.00004691115545 -2.74875142899857 0.00098651584143
|
|
9 0.00003578677894 2.74931401267708 0.00029380382374
|
|
10 0.00004329964566 -2.74929127731011 -0.00106186255445
|
|
11 0.00003758691044 2.74925637810650 0.00059033936865
|
|
12 0.00004338613365 -2.74942295784306 0.00151783284373
|
|
13 0.00003577476189 2.74934592681265 0.00047361537387
|
|
14 0.00004787222660 -2.74885497306063 -0.00040013999474
|
|
15 0.00003331066503 2.74790167155282 0.00227979637247
|
|
16 0.00004629851656 -2.74676613236784 0.00349454566364
|
|
17 0.00003780100857 2.74216367169249 0.00395159483103
|
|
18 0.00005415379987 -2.73223526654351 0.01291487089645
|
|
19 0.00006497795465 2.73436434479365 0.06266722828334
|
|
20 0.00006415345437 -2.42453089915711 0.18850495143947
|
|
21 0.00003326648263 1.24719144763266 -1.12832007945132
|
|
22 -0.00001914573827 0.38551222062677 -0.98297508897198
|
|
23 0.78730883693088 -0.65408090185415 -0.11033507437036
|
|
24 -0.78734888677777 -0.65408553719339 -0.11032985639030
|
|
25 0.79985092981304 0.74389590453240 0.05715821625143
|
|
26 -0.79989300648106 0.74391918542606 0.05715514013318
|
|
27 0.84012245477545 -0.75148639276916 -0.00775004625075
|
|
28 -0.84016073517236 -0.75151412047633 -0.00775371167929
|
|
29 0.83479495755614 0.74579660800612 -0.00005375700038
|
|
30 -0.83483772156162 0.74580802276809 -0.00005508394565
|
|
31 0.83528062962858 -0.74669326080179 0.00067215980028
|
|
32 -0.83532013507674 -0.74670375052019 0.00067089202942
|
|
33 0.83550557629027 0.74644431318992 -0.00008896485712
|
|
34 -0.83555077982715 0.74644396584036 -0.00009210582517
|
|
35 0.83554158354349 -0.74657018610711 -0.00004862776059
|
|
36 -0.83558353021360 -0.74657380607481 -0.00005075972545
|
|
37 0.83561255209528 0.74651536337565 -0.00004149866094
|
|
38 -0.83565904134519 0.74651439855749 -0.00004343031236
|
|
39 0.83556722160367 -0.74658061668897 -0.00009616143365
|
|
40 -0.83560966942002 -0.74658611961622 -0.00009953296699
|
|
41 0.83562668281312 0.74652563884451 -0.00017739024456
|
|
42 -0.83567271462905 0.74653152304300 -0.00017922511404
|
|
43 0.83558056317695 -0.74658881401548 -0.00012392328524
|
|
44 -0.83562234866317 -0.74660076259671 -0.00012566500507
|
|
45 0.83563070422059 0.74652781232801 -0.00008018726294
|
|
46 -0.83567675513834 0.74653320070810 -0.00008166075071
|
|
47 0.83557090896557 -0.74658449167204 -0.00014956757493
|
|
48 -0.83561351273837 -0.74658999068723 -0.00014964575939
|
|
49 0.83561791687381 0.74652659740616 -0.00020750901689
|
|
50 -0.83566462229856 0.74652775250379 -0.00020907421563
|
|
51 0.83554922192145 -0.74657812782666 -0.00018223564150
|
|
52 -0.83559104549079 -0.74658539671762 -0.00018368348157
|
|
53 0.83551179993058 0.74645331676375 -0.00014011149830
|
|
54 -0.83555727420990 0.74645811178014 -0.00013996866537
|
|
55 0.83529548935463 -0.74671208848507 -0.00089372921523
|
|
56 -0.83533578445553 -0.74672545414124 -0.00089537830248
|
|
57 0.83481315519722 0.74582474415035 -0.00017525778096
|
|
58 -0.83485876779095 0.74583625270338 -0.00017518012591
|
|
59 0.84013653676977 -0.75151764938413 0.00755305230260
|
|
60 -0.84017893278071 -0.75154354930460 0.00755532672772
|
|
61 0.79984149261096 0.74395017228967 -0.05740326147700
|
|
62 -0.79988355167817 0.74397287471242 -0.05740234455559
|
|
63 0.78737603849907 -0.65408355003272 0.10998706421313
|
|
64 -0.78741883783689 -0.65408780939283 0.10998076744814
|
|
65 -0.00001930428481 0.38522432302898 0.98311138814350
|
|
frms,max,avg= 1.0114720E+00 2.7494230E+00 2.141E-05 3.482E-05 1.038E-04 e/A
|
|
length scales= 23.700000000000 24.300000000000 70.800000000000 bohr
|
|
= 12.541499843583 12.859006168737 37.465746368172 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= -0.02505
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 64, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.74525 -0.74150 -0.73488 -0.72557 -0.71369 -0.69934 -0.68264 -0.66371
|
|
-0.64278 -0.62012 -0.59619 -0.57175 -0.54822 -0.52836 -0.52643 -0.52369
|
|
-0.52025 -0.51479 -0.51428 -0.50889 -0.50790 -0.45169 -0.44810 -0.44185
|
|
-0.43317 -0.42231 -0.40951 -0.39510 -0.39366 -0.39047 -0.38754 -0.37948
|
|
-0.37645 -0.37560 -0.36317 -0.36200 -0.35264 -0.34679 -0.34662 -0.33158
|
|
-0.33105 -0.32516 -0.31781 -0.31673 -0.30735 -0.30460 -0.29883 -0.29593
|
|
-0.29524 -0.29274 -0.29009 -0.28892 -0.28843 -0.28775 -0.28736 -0.28678
|
|
-0.28636 -0.28509 -0.28497 -0.28341 -0.28328 -0.26784 -0.24457 -0.22836
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.19121449564160E+02
|
|
hartree : 9.47607084492830E+02
|
|
xc : -5.21233742966716E+01
|
|
'Ion-ion energy' : 8.40545836199131E+02
|
|
psp_core : 0.00000000000000E+00
|
|
local_psp : -2.00980909761406E+03
|
|
non_local_psp : 9.21391642317906E+00
|
|
total_energy : -1.45444185231428E+02
|
|
total_energy_eV : -3.95773755453733E+03
|
|
band_energy : -5.44332852253939E+01
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 2.3700000000E+01 2.4300000000E+01 7.0800000000E+01 Bohr
|
|
amu 1.20110000E+01 1.00794000E+00
|
|
etotal -1.4544418523E+02
|
|
fcart 6.3544036978E-07 2.4248330570E-02 2.1940242226E-02
|
|
1.2614529106E-06 -4.7146464601E-02 -3.6665886377E-03
|
|
1.1122095891E-06 5.3166498612E-02 -1.2075960492E-03
|
|
9.9628245220E-07 -5.3128883838E-02 -2.4418146125E-04
|
|
6.7303036585E-07 5.3324479912E-02 -6.4412519891E-05
|
|
8.5701746155E-07 -5.3414099514E-02 -5.7628981723E-05
|
|
6.1506966109E-07 5.3435993733E-02 -3.0886927095E-05
|
|
9.1227680377E-07 -5.3454709095E-02 1.9184680275E-05
|
|
6.9594210569E-07 5.3465649606E-02 5.7135751756E-06
|
|
8.4204411442E-07 -5.3465207474E-02 -2.0649940678E-05
|
|
7.3094909277E-07 5.3464528792E-02 1.1480273875E-05
|
|
8.4372603805E-07 -5.3467768253E-02 2.9517151773E-05
|
|
6.9570841125E-07 5.3466270238E-02 9.2103533867E-06
|
|
9.3096666349E-07 -5.3456722706E-02 -7.7814846372E-06
|
|
6.4778935278E-07 5.3438183942E-02 4.4334984459E-05
|
|
9.0036287318E-07 -5.3416101219E-02 6.7958099047E-05
|
|
7.3511263887E-07 5.3326597602E-02 7.6846290983E-05
|
|
1.0531238248E-06 -5.3133520846E-02 2.5115427299E-04
|
|
1.2636201392E-06 5.3174924829E-02 1.2186836621E-03
|
|
1.2475861603E-06 -4.7149623112E-02 3.6658379640E-03
|
|
6.4693014184E-07 2.4254014137E-02 -2.1942333882E-02
|
|
-3.7232536159E-07 7.4970196973E-03 -1.9115823597E-02
|
|
1.5310720497E-02 -1.2719849443E-02 -2.1456757571E-03
|
|
-1.5311499343E-02 -1.2719939586E-02 -2.1455742835E-03
|
|
1.5554625391E-02 1.4466473306E-02 1.1115504261E-03
|
|
-1.5555443652E-02 1.4466926048E-02 1.1114906051E-03
|
|
1.6337781929E-02 -1.4614084813E-02 -1.5071441653E-04
|
|
-1.6338526364E-02 -1.4614624031E-02 -1.5078569777E-04
|
|
1.6234178594E-02 1.4503436107E-02 -1.0454073026E-06
|
|
-1.6235010222E-02 1.4503658089E-02 -1.0712122818E-06
|
|
1.6243623413E-02 -1.4520873229E-02 1.3071428071E-05
|
|
-1.6244391672E-02 -1.4521077222E-02 1.3046773851E-05
|
|
1.6247997930E-02 1.4516031969E-02 -1.7300911632E-06
|
|
-1.6248876999E-02 1.4516025214E-02 -1.7911732717E-06
|
|
1.6248698159E-02 -1.4518479807E-02 -9.4565946153E-07
|
|
-1.6249513892E-02 -1.4518550204E-02 -9.8711958049E-07
|
|
1.6250078278E-02 1.4517413675E-02 -8.0702053483E-07
|
|
-1.6250982350E-02 1.4517394912E-02 -8.4458517740E-07
|
|
1.6249196740E-02 -1.4518682650E-02 -1.8700423063E-06
|
|
-1.6250022219E-02 -1.4518789665E-02 -1.9356081965E-06
|
|
1.6250353077E-02 1.4517613501E-02 -3.4496913105E-06
|
|
-1.6251248253E-02 1.4517727930E-02 -3.4853738436E-06
|
|
1.6249456193E-02 -1.4518842062E-02 -2.4099244089E-06
|
|
-1.6250268791E-02 -1.4519074425E-02 -2.4437954696E-06
|
|
1.6250431281E-02 1.4517655768E-02 -1.5593941191E-06
|
|
-1.6251326829E-02 1.4517760556E-02 -1.5880488965E-06
|
|
1.6249268448E-02 -1.4518758006E-02 -2.9086264852E-06
|
|
-1.6250096960E-02 -1.4518864945E-02 -2.9101469312E-06
|
|
1.6250182606E-02 1.4517632142E-02 -4.0354082276E-06
|
|
-1.6251090882E-02 1.4517654605E-02 -4.0658464996E-06
|
|
1.6248846702E-02 -1.4518634249E-02 -3.5439192866E-06
|
|
-1.6249660041E-02 -1.4518775607E-02 -3.5720752955E-06
|
|
1.6248118960E-02 1.4516207060E-02 -2.7247350573E-06
|
|
-1.6249003294E-02 1.4516300308E-02 -2.7219573989E-06
|
|
1.6243912389E-02 -1.4521239369E-02 -1.7380267530E-05
|
|
-1.6244696004E-02 -1.4521499290E-02 -1.7412337174E-05
|
|
1.6234532482E-02 1.4503983268E-02 -3.4082214924E-06
|
|
-1.6235419506E-02 1.4504207074E-02 -3.4067113421E-06
|
|
1.6338055780E-02 -1.4614692658E-02 1.4688349385E-04
|
|
-1.6338880251E-02 -1.4615196331E-02 1.4692772438E-04
|
|
1.5554441867E-02 1.4467528646E-02 -1.1163157974E-03
|
|
-1.5555259786E-02 1.4467970138E-02 -1.1162979661E-03
|
|
1.5312027360E-02 -1.2719900942E-02 2.1389080365E-03
|
|
-1.5312859675E-02 -1.2719983773E-02 2.1387855839E-03
|
|
-3.7540860115E-07 7.4914209799E-03 1.9118474194E-02
|
|
- fftalg 312
|
|
icoulomb 1
|
|
iscf 2
|
|
istwfk 1
|
|
kptopt 0
|
|
natom 65
|
|
nband 64
|
|
ngfft 2 2 2
|
|
nkpt 1
|
|
nstep 20
|
|
nsym 1
|
|
ntypat 2
|
|
nwfshist 6
|
|
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
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000
|
|
optstress 0
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 1
|
|
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
timopt 10
|
|
tolwfr 1.00000000E-04
|
|
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
|
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
|
|
2 2 2 2 2
|
|
usewvl 1
|
|
wvl_bigdft_comp 0
|
|
wvl_crmult 7.00000000E+00
|
|
wvl_frmult 8.00000000E+00
|
|
wvl_hgrid 3.00000000E-01
|
|
xangst 6.2707499218E+00 5.9882530844E+00 6.2524381841E+00
|
|
6.2707499218E+00 6.8707530844E+00 7.5004781841E+00
|
|
6.2707499218E+00 5.9882530844E+00 8.7485281841E+00
|
|
6.2707499218E+00 6.8707530844E+00 9.9965681841E+00
|
|
6.2707499218E+00 5.9882530844E+00 1.1244608184E+01
|
|
6.2707499218E+00 6.8707530844E+00 1.2492658184E+01
|
|
6.2707499218E+00 5.9882530844E+00 1.3740698184E+01
|
|
6.2707499218E+00 6.8707530844E+00 1.4988738184E+01
|
|
6.2707499218E+00 5.9882530844E+00 1.6236788184E+01
|
|
6.2707499218E+00 6.8707530844E+00 1.7484828184E+01
|
|
6.2707499218E+00 5.9882530844E+00 1.8732868184E+01
|
|
6.2707499218E+00 6.8707530844E+00 1.9980918184E+01
|
|
6.2707499218E+00 5.9882530844E+00 2.1228958184E+01
|
|
6.2707499218E+00 6.8707530844E+00 2.2477008184E+01
|
|
6.2707499218E+00 5.9882530844E+00 2.3725048184E+01
|
|
6.2707499218E+00 6.8707530844E+00 2.4973088184E+01
|
|
6.2707499218E+00 5.9882530844E+00 2.6221138184E+01
|
|
6.2707499218E+00 6.8707530844E+00 2.7469178184E+01
|
|
6.2707499218E+00 5.9882530844E+00 2.8717218184E+01
|
|
6.2707499218E+00 6.8707530844E+00 2.9965268184E+01
|
|
6.2707499218E+00 5.9882530844E+00 3.1213308184E+01
|
|
6.2707499218E+00 6.6060030844E+00 5.3788081841E+00
|
|
7.1443799218E+00 5.3705030844E+00 6.2524381841E+00
|
|
5.3971199218E+00 5.3705030844E+00 6.2524381841E+00
|
|
7.1443799218E+00 7.4885030844E+00 7.5004781841E+00
|
|
5.3971199218E+00 7.4885030844E+00 7.5004781841E+00
|
|
7.1443799218E+00 5.3705030844E+00 8.7485281841E+00
|
|
5.3971199218E+00 5.3705030844E+00 8.7485281841E+00
|
|
7.1443799218E+00 7.4885030844E+00 9.9965681841E+00
|
|
5.3971199218E+00 7.4885030844E+00 9.9965681841E+00
|
|
7.1443799218E+00 5.3705030844E+00 1.1244608184E+01
|
|
5.3971199218E+00 5.3705030844E+00 1.1244608184E+01
|
|
7.1443799218E+00 7.4885030844E+00 1.2492658184E+01
|
|
5.3971199218E+00 7.4885030844E+00 1.2492658184E+01
|
|
7.1443799218E+00 5.3705030844E+00 1.3740698184E+01
|
|
5.3971199218E+00 5.3705030844E+00 1.3740698184E+01
|
|
7.1443799218E+00 7.4885030844E+00 1.4988738184E+01
|
|
5.3971199218E+00 7.4885030844E+00 1.4988738184E+01
|
|
7.1443799218E+00 5.3705030844E+00 1.6236788184E+01
|
|
5.3971199218E+00 5.3705030844E+00 1.6236788184E+01
|
|
7.1443799218E+00 7.4885030844E+00 1.7484828184E+01
|
|
5.3971199218E+00 7.4885030844E+00 1.7484828184E+01
|
|
7.1443799218E+00 5.3705030844E+00 1.8732868184E+01
|
|
5.3971199218E+00 5.3705030844E+00 1.8732868184E+01
|
|
7.1443799218E+00 7.4885030844E+00 1.9980918184E+01
|
|
5.3971199218E+00 7.4885030844E+00 1.9980918184E+01
|
|
7.1443799218E+00 5.3705030844E+00 2.1228958184E+01
|
|
5.3971199218E+00 5.3705030844E+00 2.1228958184E+01
|
|
7.1443799218E+00 7.4885030844E+00 2.2477008184E+01
|
|
5.3971199218E+00 7.4885030844E+00 2.2477008184E+01
|
|
7.1443799218E+00 5.3705030844E+00 2.3725048184E+01
|
|
5.3971199218E+00 5.3705030844E+00 2.3725048184E+01
|
|
7.1443799218E+00 7.4885030844E+00 2.4973088184E+01
|
|
5.3971199218E+00 7.4885030844E+00 2.4973088184E+01
|
|
7.1443799218E+00 5.3705030844E+00 2.6221138184E+01
|
|
5.3971199218E+00 5.3705030844E+00 2.6221138184E+01
|
|
7.1443799218E+00 7.4885030844E+00 2.7469178184E+01
|
|
5.3971199218E+00 7.4885030844E+00 2.7469178184E+01
|
|
7.1443799218E+00 5.3705030844E+00 2.8717218184E+01
|
|
5.3971199218E+00 5.3705030844E+00 2.8717218184E+01
|
|
7.1443799218E+00 7.4885030844E+00 2.9965268184E+01
|
|
5.3971199218E+00 7.4885030844E+00 2.9965268184E+01
|
|
7.1443799218E+00 5.3705030844E+00 3.1213308184E+01
|
|
5.3971199218E+00 5.3705030844E+00 3.1213308184E+01
|
|
6.2707499218E+00 6.6060030844E+00 3.2086938184E+01
|
|
xcart 1.1850000000E+01 1.1316158344E+01 1.1815395831E+01
|
|
1.1850000000E+01 1.2983841656E+01 1.4173849634E+01
|
|
1.1850000000E+01 1.1316158344E+01 1.6532322334E+01
|
|
1.1850000000E+01 1.2983841656E+01 1.8890776137E+01
|
|
1.1850000000E+01 1.1316158344E+01 2.1249229940E+01
|
|
1.1850000000E+01 1.2983841656E+01 2.3607702640E+01
|
|
1.1850000000E+01 1.1316158344E+01 2.5966156443E+01
|
|
1.1850000000E+01 1.2983841656E+01 2.8324610245E+01
|
|
1.1850000000E+01 1.1316158344E+01 3.0683082946E+01
|
|
1.1850000000E+01 1.2983841656E+01 3.3041536748E+01
|
|
1.1850000000E+01 1.1316158344E+01 3.5399990551E+01
|
|
1.1850000000E+01 1.2983841656E+01 3.7758463252E+01
|
|
1.1850000000E+01 1.1316158344E+01 4.0116917054E+01
|
|
1.1850000000E+01 1.2983841656E+01 4.2475389755E+01
|
|
1.1850000000E+01 1.1316158344E+01 4.4833843557E+01
|
|
1.1850000000E+01 1.2983841656E+01 4.7192297360E+01
|
|
1.1850000000E+01 1.1316158344E+01 4.9550770060E+01
|
|
1.1850000000E+01 1.2983841656E+01 5.1909223863E+01
|
|
1.1850000000E+01 1.1316158344E+01 5.4267677666E+01
|
|
1.1850000000E+01 1.2983841656E+01 5.6626150366E+01
|
|
1.1850000000E+01 1.1316158344E+01 5.8984604169E+01
|
|
1.1850000000E+01 1.2483536662E+01 1.0164474389E+01
|
|
1.3500921441E+01 1.0148780025E+01 1.1815395831E+01
|
|
1.0199078559E+01 1.0148780025E+01 1.1815395831E+01
|
|
1.3500921441E+01 1.4151219975E+01 1.4173849634E+01
|
|
1.0199078559E+01 1.4151219975E+01 1.4173849634E+01
|
|
1.3500921441E+01 1.0148780025E+01 1.6532322334E+01
|
|
1.0199078559E+01 1.0148780025E+01 1.6532322334E+01
|
|
1.3500921441E+01 1.4151219975E+01 1.8890776137E+01
|
|
1.0199078559E+01 1.4151219975E+01 1.8890776137E+01
|
|
1.3500921441E+01 1.0148780025E+01 2.1249229940E+01
|
|
1.0199078559E+01 1.0148780025E+01 2.1249229940E+01
|
|
1.3500921441E+01 1.4151219975E+01 2.3607702640E+01
|
|
1.0199078559E+01 1.4151219975E+01 2.3607702640E+01
|
|
1.3500921441E+01 1.0148780025E+01 2.5966156443E+01
|
|
1.0199078559E+01 1.0148780025E+01 2.5966156443E+01
|
|
1.3500921441E+01 1.4151219975E+01 2.8324610245E+01
|
|
1.0199078559E+01 1.4151219975E+01 2.8324610245E+01
|
|
1.3500921441E+01 1.0148780025E+01 3.0683082946E+01
|
|
1.0199078559E+01 1.0148780025E+01 3.0683082946E+01
|
|
1.3500921441E+01 1.4151219975E+01 3.3041536748E+01
|
|
1.0199078559E+01 1.4151219975E+01 3.3041536748E+01
|
|
1.3500921441E+01 1.0148780025E+01 3.5399990551E+01
|
|
1.0199078559E+01 1.0148780025E+01 3.5399990551E+01
|
|
1.3500921441E+01 1.4151219975E+01 3.7758463252E+01
|
|
1.0199078559E+01 1.4151219975E+01 3.7758463252E+01
|
|
1.3500921441E+01 1.0148780025E+01 4.0116917054E+01
|
|
1.0199078559E+01 1.0148780025E+01 4.0116917054E+01
|
|
1.3500921441E+01 1.4151219975E+01 4.2475389755E+01
|
|
1.0199078559E+01 1.4151219975E+01 4.2475389755E+01
|
|
1.3500921441E+01 1.0148780025E+01 4.4833843557E+01
|
|
1.0199078559E+01 1.0148780025E+01 4.4833843557E+01
|
|
1.3500921441E+01 1.4151219975E+01 4.7192297360E+01
|
|
1.0199078559E+01 1.4151219975E+01 4.7192297360E+01
|
|
1.3500921441E+01 1.0148780025E+01 4.9550770060E+01
|
|
1.0199078559E+01 1.0148780025E+01 4.9550770060E+01
|
|
1.3500921441E+01 1.4151219975E+01 5.1909223863E+01
|
|
1.0199078559E+01 1.4151219975E+01 5.1909223863E+01
|
|
1.3500921441E+01 1.0148780025E+01 5.4267677666E+01
|
|
1.0199078559E+01 1.0148780025E+01 5.4267677666E+01
|
|
1.3500921441E+01 1.4151219975E+01 5.6626150366E+01
|
|
1.0199078559E+01 1.4151219975E+01 5.6626150366E+01
|
|
1.3500921441E+01 1.0148780025E+01 5.8984604169E+01
|
|
1.0199078559E+01 1.0148780025E+01 5.8984604169E+01
|
|
1.1850000000E+01 1.2483536662E+01 6.0635525611E+01
|
|
xred 5.0000000000E-01 4.6568552855E-01 1.6688412190E-01
|
|
5.0000000000E-01 5.3431447145E-01 2.0019561629E-01
|
|
5.0000000000E-01 4.6568552855E-01 2.3350737760E-01
|
|
5.0000000000E-01 5.3431447145E-01 2.6681887199E-01
|
|
5.0000000000E-01 4.6568552855E-01 3.0013036638E-01
|
|
5.0000000000E-01 5.3431447145E-01 3.3344212768E-01
|
|
5.0000000000E-01 4.6568552855E-01 3.6675362207E-01
|
|
5.0000000000E-01 5.3431447145E-01 4.0006511646E-01
|
|
5.0000000000E-01 4.6568552855E-01 4.3337687776E-01
|
|
5.0000000000E-01 5.3431447145E-01 4.6668837215E-01
|
|
5.0000000000E-01 4.6568552855E-01 4.9999986654E-01
|
|
5.0000000000E-01 5.3431447145E-01 5.3331162785E-01
|
|
5.0000000000E-01 4.6568552855E-01 5.6662312224E-01
|
|
5.0000000000E-01 5.3431447145E-01 5.9993488354E-01
|
|
5.0000000000E-01 4.6568552855E-01 6.3324637793E-01
|
|
5.0000000000E-01 5.3431447145E-01 6.6655787232E-01
|
|
5.0000000000E-01 4.6568552855E-01 6.9986963362E-01
|
|
5.0000000000E-01 5.3431447145E-01 7.3318112801E-01
|
|
5.0000000000E-01 4.6568552855E-01 7.6649262240E-01
|
|
5.0000000000E-01 5.3431447145E-01 7.9980438371E-01
|
|
5.0000000000E-01 4.6568552855E-01 8.3311587810E-01
|
|
5.0000000000E-01 5.1372578858E-01 1.4356602245E-01
|
|
5.6965913255E-01 4.1764526853E-01 1.6688412190E-01
|
|
4.3034086745E-01 4.1764526853E-01 1.6688412190E-01
|
|
5.6965913255E-01 5.8235473147E-01 2.0019561629E-01
|
|
4.3034086745E-01 5.8235473147E-01 2.0019561629E-01
|
|
5.6965913255E-01 4.1764526853E-01 2.3350737760E-01
|
|
4.3034086745E-01 4.1764526853E-01 2.3350737760E-01
|
|
5.6965913255E-01 5.8235473147E-01 2.6681887199E-01
|
|
4.3034086745E-01 5.8235473147E-01 2.6681887199E-01
|
|
5.6965913255E-01 4.1764526853E-01 3.0013036638E-01
|
|
4.3034086745E-01 4.1764526853E-01 3.0013036638E-01
|
|
5.6965913255E-01 5.8235473147E-01 3.3344212768E-01
|
|
4.3034086745E-01 5.8235473147E-01 3.3344212768E-01
|
|
5.6965913255E-01 4.1764526853E-01 3.6675362207E-01
|
|
4.3034086745E-01 4.1764526853E-01 3.6675362207E-01
|
|
5.6965913255E-01 5.8235473147E-01 4.0006511646E-01
|
|
4.3034086745E-01 5.8235473147E-01 4.0006511646E-01
|
|
5.6965913255E-01 4.1764526853E-01 4.3337687776E-01
|
|
4.3034086745E-01 4.1764526853E-01 4.3337687776E-01
|
|
5.6965913255E-01 5.8235473147E-01 4.6668837215E-01
|
|
4.3034086745E-01 5.8235473147E-01 4.6668837215E-01
|
|
5.6965913255E-01 4.1764526853E-01 4.9999986654E-01
|
|
4.3034086745E-01 4.1764526853E-01 4.9999986654E-01
|
|
5.6965913255E-01 5.8235473147E-01 5.3331162785E-01
|
|
4.3034086745E-01 5.8235473147E-01 5.3331162785E-01
|
|
5.6965913255E-01 4.1764526853E-01 5.6662312224E-01
|
|
4.3034086745E-01 4.1764526853E-01 5.6662312224E-01
|
|
5.6965913255E-01 5.8235473147E-01 5.9993488354E-01
|
|
4.3034086745E-01 5.8235473147E-01 5.9993488354E-01
|
|
5.6965913255E-01 4.1764526853E-01 6.3324637793E-01
|
|
4.3034086745E-01 4.1764526853E-01 6.3324637793E-01
|
|
5.6965913255E-01 5.8235473147E-01 6.6655787232E-01
|
|
4.3034086745E-01 5.8235473147E-01 6.6655787232E-01
|
|
5.6965913255E-01 4.1764526853E-01 6.9986963362E-01
|
|
4.3034086745E-01 4.1764526853E-01 6.9986963362E-01
|
|
5.6965913255E-01 5.8235473147E-01 7.3318112801E-01
|
|
4.3034086745E-01 5.8235473147E-01 7.3318112801E-01
|
|
5.6965913255E-01 4.1764526853E-01 7.6649262240E-01
|
|
4.3034086745E-01 4.1764526853E-01 7.6649262240E-01
|
|
5.6965913255E-01 5.8235473147E-01 7.9980438371E-01
|
|
4.3034086745E-01 5.8235473147E-01 7.9980438371E-01
|
|
5.6965913255E-01 4.1764526853E-01 8.3311587810E-01
|
|
4.3034086745E-01 4.1764526853E-01 8.3311587810E-01
|
|
5.0000000000E-01 5.1372578858E-01 8.5643397755E-01
|
|
znucl 6.00000 1.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
|
|
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
|
|
- Comput. Material Science 43, 1056 (2008).
|
|
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
|
|
-
|
|
- [2] Daubechies wavelets as a basis set for density functional pseudopotential calculations.
|
|
- L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand, D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,
|
|
- J. Chem. Phys. 129, 014109 (2008).
|
|
- Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [5] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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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.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.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/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 872.9 wall= 873.0
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================================================================================
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Calculation completed.
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.Delivered 0 WARNINGs and 4 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 20949.9 wall= 20950.7
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