mirror of https://github.com/abinit/abinit.git
114 lines
2.2 KiB
Plaintext
114 lines
2.2 KiB
Plaintext
# Zinc-blende GaAs (2 atoms per unit cell),
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# using old, rather inaccurate psps.
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# Computation of the Berry phase.
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# Test the doubling of the step of the sampling.
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#Definition of the 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 4
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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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#Definition of the plane wave basis
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#**********************************
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ecut 3
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nshiftk 1
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shiftk 3*0.0
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#SCF procedure
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#*************
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nstep 200
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diemac 12.0
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#Dataset1: wavefunction in IZB
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#*****************************
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prtden1 1
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ngkpt1 4 4 4
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kptopt1 1
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toldfe1 1.0d-10
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#Dataset2: mesh 4 4 20 in the whole BZ
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#*************************************
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berryopt2 1
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nberry2 2
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bdberry2 1 4
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kberry2 1 0 0
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2 0 0
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iscf2 -2
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nband2 4
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kptopt2 2
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ngkpt2 20 4 4
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getden2 1
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tolwfr2 1.0d-12
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getwfk2 1
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istwfk2 164*1 ! Insist on full storage mode
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#Dataset3: unshifted mesh 10 4 4
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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 2
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ngkpt3 10 4 4
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getden3 1
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tolwfr3 1.0d-12
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getwfk3 2
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istwfk3 84*1 ! Insist on full storage mode
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#Dataset4: shifted mesh 10 4 4
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#*****************************
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nshiftk4 1
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shiftk4 0.5 0 0
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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 10 4 4
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getden4 1
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tolwfr4 1.0d-12
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getwfk4 2
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istwfk4 80*1 ! Insist on full storage mode
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# mkmem 0
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nbdbuf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31ga.SGS_mod, 33as.SGS_mod"
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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_04.abo, tolnlines=2, tolabs=1.1e-7, tolrel=1.2e-3, 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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#%% description =
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#%% Zinc-blende GaAs (2 atoms per unit cell),
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#%% using old, rather inaccurate psps.
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#%% Computation of the Berry phase.
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#%% Test the doubling of the step of the sampling.
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#%%<END TEST_INFO>
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