mirror of https://github.com/abinit/abinit.git
47 lines
894 B
Plaintext
47 lines
894 B
Plaintext
#test GaAs crystal
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ndtset 2
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tolvrs 1e-8
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#rmm_diis 1
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# DATASET 1: GS run with SOC
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nspinor1 2
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nband1 32
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#wfinitw1 1
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# DATASET 2: GS run without SOC
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nspinor2 1
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nband2 16
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#getwfk2 -1 # This triggers SIGSEV, likely due to different istwfk
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getden2 -1
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#Common data
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0 0 0
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acell 3*10.60
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ecut 25.00
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natom 2
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ntypat 2
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.25d0
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typat 1 2
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_fr_04_pbe_std_psp8"
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pseudos "Ga.upf, As.upf"
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#pseudos "Ga.psp8, As.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [paral_info]
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#%% max_nprocs = 12
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#%% [files]
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#%% files_to_test = t131.abo, tolnlines = 100, tolabs = 1.1e-01, tolrel = 1.0e-01
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, UPF2
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#%% description =
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#%% GaAs in zinc-blende structure
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#%%<END TEST_INFO>
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