mirror of https://github.com/abinit/abinit.git
56 lines
1.1 KiB
Plaintext
56 lines
1.1 KiB
Plaintext
#GaAs crystal : ground-state with few bands,
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builtintest 7
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#First dataset : SC run with kpoints in the IBZ
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nband 8
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nstep 2
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irdwfk 0
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prtwant 2
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useylm 1
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#Data common to all datasets
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kptopt 0
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nshiftk 1
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shiftk 0.0 0.0 0.0
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kpt 0.00000 0.00000 0.00000 ! K-points list
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0.00000 0.00000 0.50000
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0.00000 0.50000 0.00000
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0.00000 0.50000 0.50000
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0.50000 0.00000 0.00000
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0.50000 0.00000 0.50000
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0.50000 0.50000 0.00000
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0.50000 0.50000 0.50000
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nkpt 8
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istwfk 8*1
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acell 3*10.60
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amu 69.72 74.9216
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diemac 10.0
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ecut 4.00 ! This is too low
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ixc 1
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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 tolwfr 1.e-10
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter"
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pseudos "31ga.pspnc, 33as.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% no_check = yes
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#%% executable = abinit
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#%% need_cpp_vars = HAVE_WANNIER90
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#%% [files]
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#%% extra_inputs = wannier90.win
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = bigdft
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#%% description = GaAs crystal with few bands.
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#%%<END TEST_INFO>
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