mirror of https://github.com/abinit/abinit.git
58 lines
1.2 KiB
Plaintext
58 lines
1.2 KiB
Plaintext
# Fake H crystal.
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# Test cubic spacegroups
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ndtset 36
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spgroup: 195
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spgroup+ 1
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#This is for spgroup 195 to 199
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#wyckoff multiplicity 12
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natom1 12 natom2 12 natom3 12 natom4 12 natom5 12
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#wyckoff multiplicity 24
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natom 24 # this is for spgroup 200 to 220
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#This is for spgroup 221 to 230
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#wyckoff multiplicity 48
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natom27 48 natom28 48
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natom29 48 natom30 48 natom31 48 natom32 48
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natom33 48 natom34 48 natom35 48 natom36 48
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# Common data
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prtvol -1 # stop in abinit (main program), before call driver.
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brvltt -1 # important to reduce the conventional cell to primitive,
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# and allow the recognition of space group
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acell 8 8 8
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ntypat 1
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znucl 1
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natrd 1
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xred 0.17 0.15 0.11
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typat *1
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ecut 1
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kptopt 0
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nkpt 1
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nline 1
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nstep 1
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toldfe 1.0d-6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "01h.bare"
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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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#%% t29.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 =
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#%% description =
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#%% H based fake crystals.
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#%% Test the generation and recognition of the
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#%% cubic space groups, from spgroup 195 to 230.
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#%%<END TEST_INFO>
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