mirror of https://github.com/abinit/abinit.git
68 lines
1.2 KiB
Plaintext
68 lines
1.2 KiB
Plaintext
# white tin (body centered tetragonal), optcell 2 run to make
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# sure that symmetry is not broken as cell is deformed
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ndtset 2
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strprecon1 1.0 # test also two values of strprecon
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strprecon2 0.5
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ntime 5
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nstep 6
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ionmov 2
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optcell 2
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ecutsm 0.5
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dilatmx 1.1
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tolmxf 2.0D-7
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tolvrs 1.0D-12
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ecut 9
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pawecutdg 12
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prtwf 0
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prtden 0
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prteig 0
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occopt 7
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tsmear 0.001
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acell 5.94 5.94 3.20 angstrom
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spgroup 141
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brvltt -1
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kptopt 1
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kptrlatt 0 3 3
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-3 0 -3
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-4 -4 0
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znucl 50
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ntypat 1
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typat 1
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natom 2
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natrd 1
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xred
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0 0 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "50sn.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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#%% t77.abo, tolnlines = 5, tolabs = 1.210e-04, tolrel = 1.100e-03, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 8
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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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#%% White tin, body-centered tetragonal. This test checks that in an optcell 2 run, the symmetry
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#%% of the body-centered case is not broken. This test is run for two values of strprecon also,
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#%% to test the strprecon variable.
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#%% Coded and contributed by J. Zwanziger.
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#%% topics = GeoOpt, UnitCell, SmartSymm
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#%%<END TEST_INFO>
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