mirror of https://github.com/abinit/abinit.git
53 lines
1007 B
Plaintext
53 lines
1007 B
Plaintext
# GaAs crystal,
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# GS calculation with the CG + RMM-DIIS eigensolver and PAW GGA-PBE pseudos.
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rmm_diis 1
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#rmm_diis_savemem2 1
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#paral_kgb 1
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#prtvol -432
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use_gemm_nonlop 1 # test nonlop with BLAS3, requires useylm 1
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#istwfk *1
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# First dataset: SCF run
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nband 22
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nbdbuf 6
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tolvrs 2.15e-8
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#tolwfr 1.e-12
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ecut 12.0
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pawecutdg 24.00
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diemac 10.0
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# Common data
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nshiftk 1
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shiftk 0 0 0
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ngkpt 4 4 4
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natom 2
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ntypat 2
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acell 3*10.60
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00 3*0.25
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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 "Psdj_paw_pbe_std/Ga.xml, Psdj_paw_pbe_std/As.xml"
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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 =
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#%% t30.abo, tolnlines = 48, tolabs = 0.002, tolrel = 1.1;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = PAW, RMM-DIIS
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#%% description =
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#%% GaAs, zinc-blende structure.
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#%% GS calculation with the CG + RMM-DIIS eigensolver and PAW GGA-PBE pseudos.
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#%%<END TEST_INFO>
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