mirror of https://github.com/abinit/abinit.git
80 lines
1.4 KiB
Plaintext
80 lines
1.4 KiB
Plaintext
#GaAs
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ndtset 4
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#DATASET 1 : SC run
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prtden1 1
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ngkpt1 4 4 4
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kptopt1 1
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#DATASET 2 : NSC run, using the symmetries => in the IZB
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kptopt2 1
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ngkpt2 4 4 10
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iscf2 -2
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getwfk2 1
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getden2 1
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#DATASET 3 : NSC run in the full BZ, used to compute the Berry phase
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berryopt3 1
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nberry3 2
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bdberry3 1 4
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kberry3 0 0 1
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0 0 -1
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kptopt3 2
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ngkpt3 4 4 10
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iscf3 -2
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getwfk3 2
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getden3 1
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#DATASET 4 : NSC run in the full BZ, used to compute the Berry phase (berryopt -1)
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berryopt4 -1
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kptopt4 1
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ngkpt4 4 4 10
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iscf4 -2
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getwfk4 2
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getden4 1
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#Common data
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shiftk 0.5 0.5 0.5
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chksymbreak 0
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acell 3*10.52
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amu 69.72 74.9216
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diemac 6.0
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ecut 6.00
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ixc 3
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natom 2
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nband 4
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nbdbuf 0
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nstep 250
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ntypat 2
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occopt 1
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rfdir 0 0 1
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred 3*0.00d0 3*0.25d0
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tnons 72*0.0
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tolwfr 1.0d-22
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typat 1 2
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znucl 31 33
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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 = tsv2_82.abo, tolnlines= 0, tolabs= 1.209e-11, tolrel= 6.000e-06
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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, DFPT
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#%% description =
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#%% GaAs, zinc-blende structure.
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#%% Compute Berry phase along 0 0 1, using a 4x4x10 sampling.
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#%%<END TEST_INFO>
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