mirror of https://github.com/abinit/abinit.git
66 lines
1.7 KiB
Plaintext
66 lines
1.7 KiB
Plaintext
# Fake H crystal.
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# Test tetragonal spacegroups
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ndtset 68
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spgroup: 75
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spgroup+ 1
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#This is for spgroup 75 to 122
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# wyckoff multiplicity 4
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natom1 12 natom2 12 natom3 12 natom4 12 natom5 12
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natom6 12 natom7 12 natom8 12
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# wyckoff multiplicity 8
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natom9 24 natom10 24 natom11 24 natom12 24 natom13 24
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natom14 24 natom15 24 natom16 24 natom17 24 natom18 24
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natom19 24 natom20 24 natom21 24 natom22 24 natom23 24
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natom24 24 natom25 24 natom26 24 natom27 24 natom28 24
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natom29 24 natom30 24 natom31 24 natom32 24 natom33 24
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natom34 24 natom35 24 natom36 24 natom37 24 natom38 24
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natom39 24 natom40 24 natom41 24 natom42 24 natom43 24
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natom44 24 natom45 24 natom46 24 natom47 24 natom48 24
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# wyckoff multiplicity 16
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natom 48 # this is for spgroup 123 to 142
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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 7 7 9
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angdeg 90 90 90
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ntypat 1
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znucl 1
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natrd 3
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xred 0.17 0.15 0.11
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0.734 0.467 0.66
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0.44 0.824 0.31415
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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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#%% t27.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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#%% tetragonal space groups, from spgroup 75 to 142.
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#%%<END TEST_INFO>
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