mirror of https://github.com/abinit/abinit.git
70 lines
1.7 KiB
Plaintext
70 lines
1.7 KiB
Plaintext
# ========================================================================
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# Rhombohedral Bi treated as a semiconductor
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# 2x2x2 K grid ; low cut-off for test
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#
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# Test for Abinit: parallelization over spinorial components
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# (within spin-orbit)
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#
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# M.T. 2011
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# ========================================================================
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# === Datasets
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ndtset 2
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nspden1 1 nspinor1 2 pawspnorb1 1 ! spin-orbit, zero-magnetization
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nspden2 4 nspinor2 2 pawspnorb2 1 ! spin-orbit, non-collinear magnetism
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!prtwf1 1 getwfk 1 getwfk1 0
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iomode 0 # Only for testing purposes
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# === Parallelization
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paral_kgb 1
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fftalg 401
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npspinor 2
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npband 2
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bandpp 1
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# === Structure and cell
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natom 2 ntypat 1 typat 2*1
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znucl 83.
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spinat2 0 0 1.2 0 1.1 0
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xred 3*0.231d0
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3*-0.231d0
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acell 3*9.
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angdeg 3*57.25
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nband 32
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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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# === K-points and syms
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kptopt 4
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ngkpt 2 2 2
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# === Other options
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prtden 0 prteig 0 prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "83bi.paw"
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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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#%% [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 = t28_MPI4.abo, tolnlines= 25, tolabs= 5.0e-3, tolrel= 1.001, fld_options = -easy
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#%% [extra_info]
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#%% keywords = PAW
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#%% authors = M. Torrent
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#%% description =
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#%% Test the parallelization over spinorial components of WF
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#%% Bi A7 structure (2 atoms, treated as semi-conductor),
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#%% using PAW, within LDA and spin-orbit coupling.
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#%% - with zero magnetization (nspden=1, nspinor=2)
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#%% - with non-collinear magnetism (nspden=4, nspinor=2)
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#%%<END TEST_INFO>
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