mirror of https://github.com/abinit/abinit.git
74 lines
1.8 KiB
Plaintext
74 lines
1.8 KiB
Plaintext
ndtset 2
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nspden 4 nspinor 2 pawspnorb 1 # spin-orbit, non-collinear magnetism
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paral_kgb 1
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iomode 1 # enforce MPI-IO for the time being because netcdf with MPI-IO
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# does not support npspinor = 2.
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prtdos 3 # Compute PJDOS
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prtpot 1
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prtvha 1
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prtvpsp 1
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prtvclmb 1
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prtvhxc 1
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prtvxc 1
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nband 50
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bandpp 1
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# === Dataset 1
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np_spkpt1 2 npfft1 2 npspinor1 1 # npband 2
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# === Dataset 2
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np_spkpt2 1 npfft2 2 npspinor2 2 # npband 2
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getwfk2 -1
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# === Structure and cell
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acell 3*5.6533 angstrom # expt value
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rprim 0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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natom 2
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ntypat 2
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typat 1 2
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znucl 31 33
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xred 3*0 3*1/4
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# === SCF cycle options
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nstep 20 tolvrs 1.d-7
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ecut 5. pawecutdg 10.
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diemac 8.0
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# === K-points and syms
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kptopt 4
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kptrlatt 2 2 -2
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-2 2 -2
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-2 2 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "31Ga_LDA_abinit, 33As_LDA_abinit"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = .*_nag_7.[01]_.*
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#%% [files]
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#%% [paral_info]
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#%% nprocs_to_test = 4
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#%% max_nprocs = 4
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#%% [NCPU_4]
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#%% files_to_test =
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#%% t28_MPI4.abo, tolnlines=100, tolabs=7.5e-4, tolrel=0.3;
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#%% t28_MPI4o_DS1_DOS_TOTAL, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
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#%% t28_MPI4o_DS1_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
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#%% t28_MPI4o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous;
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = M. Giantomassi
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#%% description =
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#%% GaAs with PAW and spin-orbit coupling. 2x2x2 K grid; low cut-off for test
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#%% Test paral_kgb==1 with MPI-FFT/spinor parallelization, the IO of the WFK file,
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#%% the output of potential files and the calculation of PJDOS in parallel
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#%% (PW term + on-site contributions)
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#%%<END TEST_INFO>
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