mirror of https://github.com/abinit/abinit.git
57 lines
1.2 KiB
Plaintext
57 lines
1.2 KiB
Plaintext
# GaAs with NC and spin-orbit coupling.
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# Test RMM-DIIS eigensolver with paral_kgb == 1 and band-spinor MPI parallelization.
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paral_kgb 1
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rmm_diis -1 # 2 LOBPCG iterations then activate RMM-DIIS
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nspinor 2 nspden 1 # spin-orbit, non-magnetic.
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nband 16
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np_spkpt 1 npfft 1 npspinor 2 npband 2 bandpp 4
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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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# SCF cycle options
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nstep 20
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tolvrs 1.d-8
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ecut 25
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diemac 8.0
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# K-points and syms
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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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# 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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pp_dirpath "$ABI_PSPDIR"
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pseudos "Ga-low_r.psp8, As_r.psp8"
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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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#%% t32_MPI4.abo, tolnlines=30, tolabs=7.5e-4, tolrel=0.34;
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#%% [extra_info]
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#%% keywords = NC, RMM-DIIS, SOC
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#%% authors = M. Giantomassi
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#%% description =
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#%% GaAs with NC and spin-orbit coupling.
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#%% Test RMM-DIIS eigensolver with paral_kgb == 1 and band-spinor MPI parallelization.
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#%%<END TEST_INFO>
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