mirror of https://github.com/abinit/abinit.git
52 lines
855 B
Plaintext
52 lines
855 B
Plaintext
# tests BCC ferromagnetic iron with Fermi Contact, two spin densities
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ecut 10
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pawecutdg 20
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toldfe 1.0D-8
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prtwf 0
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prtden 0
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prteig 0
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nucfc 1
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nsppol 2
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spinat 0.0 0.0 4.0
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occopt 7
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tsmear 0.001
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acell 3*2.8665 angstrom
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rprim
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-0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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kptopt 1
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ngkpt 4 4 4
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znucl 26
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ntypat 1
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typat 1
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natom 1
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xred 3*0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.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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#%% files_to_test =
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#%% t36.abo, tolnlines = 2, tolabs = 1.1e-03, tolrel = 5.0e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 12
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description =
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#%% BCC iron, ferromagnetic, computation of Fermi contact term with two spin densities.
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#%% Coded and contributed by J. Zwanziger.
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#%% topics = EFG
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#%%<END TEST_INFO>
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