mirror of https://github.com/abinit/abinit.git
92 lines
1.6 KiB
Plaintext
92 lines
1.6 KiB
Plaintext
# Test different ways to obtain the NiO
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# antiferromagnetic structure
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#######################################
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ndtset 4
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prtvol -1
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# === This is antiferro
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nsppol 1 nspden 2
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# === Structure and cell
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natom 4
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acell 3*7.92
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typat1 1 1 2 2
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spinat1 0 0 1 0 0 -1 0 0 0 0 0 0
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xred1 0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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rprim1 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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typat2 1 1 2 2
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spinat2 0 0 1 0 0 -1 0 0 0 0 0 0
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xred2 0 0 0
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1/2 1/2 1/2
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1/4 1/4 1/4
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3/4 3/4 3/4
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rprim2 1 1/2 1/2
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1/2 1 1/2
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1/2 1/2 1
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natrd3 2
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typat3 1 2
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spinat3 0 0 1 0 0 0
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spgroup3 166
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spgaxor3 2
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genafm3 1/2 1/2 1/2
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xred3 0 0 0
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1/4 1/4 1/4
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rprim3 1 1/2 1/2
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1/2 1 1/2
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1/2 1/2 1
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natrd4 2
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typat4 1 2
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spinat4 0 0 1 0 0 0
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spgroup4 166
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spgaxor4 2
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spgroupma4 102
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xred4 0 0 0
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1/4 1/4 1/4
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rprim4 1 1/2 1/2
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1/2 1 1/2
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1/2 1/2 1
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#Atomic types
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ntypat 2 znucl 28.0 8.0
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# === Other
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kptrlatt 1 0 0 0 1 0 0 0 1
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nstep 1 tolvrs 1.d-8
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ecut 1. pawecutdg 2.
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occopt 7 tsmear 5.0d-3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni.paw, 8o.2.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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#%% t22.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = PAW
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#%% description =
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#%% Test different ways to obtain the NiO antiferromagnetic structure
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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