mirror of https://github.com/abinit/abinit.git
176 lines
4.1 KiB
Plaintext
176 lines
4.1 KiB
Plaintext
# Zinc-blende GaAs (2 atoms per unit cell),
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# using HGH psps.
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# Test the computation of the Berry phase.
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# Grid sampling is very rough, for speed.
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# 8 dataset, testing all combinations of
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# location of wfs (memory or disk), spin polarisation,
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# use (or non-use) of time-reversal symmetry.
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# Test case provided by M. Veithen
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#Definition of the unit cell
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#***************************
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acell 3*10.67695686
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rprim 0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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ndtset 8
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#Definition of the atoms
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#**********************
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ntypat 2
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znucl 31 33
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ixc 1
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natom 2
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typat 1 2
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xcart 0 0 0
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3*2.6692392150
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# 3*2.6792392150
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#Definition of the plane wave basis set
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#**************************************
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ecut 1
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nshiftk 1
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shiftk 3*0.0
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nbdbuf 0
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#Definition of the SCF cycle
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#***************************
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nstep 200
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diemac 12.0
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#Dataset1: wavefunctions + density in the irreductible BZ
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#********************************************************
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prtden1 1
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ngkpt1 2 2 2
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kptopt1 1
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toldfe1 1.0d-12
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#Dataset2: grid 4 2 2 in the whole BZ + polarisation (all wf in core memory)
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#***************************************************
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berryopt2 1
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nberry2 1
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bdberry2 1 4
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kberry2 1 0 0
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iscf2 -2
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nband2 4
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kptopt2 3
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ngkpt2 4 2 2
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getden2 1
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tolwfr2 1.0d-12
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istwfk2 16*1 ! Insist on full storage mode
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#Dataset3: grid 4 2 2 in the whole BZ + polarisation (all wf on disk)
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#***************************************************
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berryopt3 1
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nberry3 1
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bdberry3 1 4
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kberry3 1 0 0
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iscf3 -2
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nband3 4
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kptopt3 3
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ngkpt3 4 2 2
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getden3 1
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tolwfr3 1.0d-12
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istwfk3 16*1 ! Insist on full storage mode
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#Dataset4: grid 4 2 2 in half the BZ using time-reversal symetry + polarisation (all wf in core memory)
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#*******************************************************************************
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berryopt4 1
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nberry4 1
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bdberry4 1 4
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kberry4 1 0 0
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iscf4 -2
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nband4 4
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kptopt4 2
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ngkpt4 4 2 2
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getden4 1
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tolwfr4 1.0d-12
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istwfk4 12*1 ! Insist on full storage mode
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#Dataset5: grid 4 2 2 in half the BZ using time-reversal symetry + polarisation (all wf on disk)
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#*******************************************************************************
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berryopt5 1
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nberry5 1
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bdberry5 1 4
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kberry5 1 0 0
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iscf5 -2
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nband5 4
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kptopt5 2
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ngkpt5 4 2 2
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getden5 1
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tolwfr5 1.0d-12
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istwfk5 12*1 ! Insist on full storage mode
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#Dataset6: polarised calculation
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#*******************************
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nsppol6 2 spinmagntarget6 0.0d0
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nspden6 2
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prtden6 1
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ngkpt6 2 2 2
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kptopt6 1
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toldfe6 1.0d-12
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#Dataset7: grid 4 2 2 in the whole BZ + polarisation (all wf in core memory)
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#***************************************************
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nsppol7 2 spinmagntarget7 0.0d0
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nspden7 2
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berryopt7 1
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nberry7 1
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bdberry7 1 4 1 4
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kberry7 1 0 0
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iscf7 -2
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nband7 4
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kptopt7 3
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ngkpt7 4 2 2
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getden7 6
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tolwfr7 1.0d-12
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istwfk7 16*1 ! Insist on full storage mode
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#Dataset8: grid 4 2 2 in the whole BZ + polarisation (all wf on disk)
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#***************************************************
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nsppol8 2 spinmagntarget8 0.0d0
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nspden8 2
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berryopt8 1
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nberry8 1
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bdberry8 1 4 1 4
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kberry8 1 0 0
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iscf8 -2
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nband8 4
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kptopt8 3
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ngkpt8 4 2 2
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getden8 6
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tolwfr8 1.0d-12
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istwfk8 16*1 ! Insist on full storage mode
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/31ga.3.hgh, PseudosHGH_pwteter/33as.5.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test = tsv3_03.abo, tolnlines=0, tolabs=0.0, tolrel=0.0, fld_options=-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = M. Veithen
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#%% description =
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#%% Zinc-blende GaAs (2 atoms per unit cell),
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#%% using HGH psps.
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#%% Test the computation of the Berry phase.
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#%% Grid sampling is very rough, for speed.
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#%% 8 dataset, testing all combinations of
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#%% location of wfs (memory or disk), spin polarisation,
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#%% use (or non-use) of time-reversal symmetry.
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#%%<END TEST_INFO>
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