mirror of https://github.com/abinit/abinit.git
59 lines
1.4 KiB
Plaintext
59 lines
1.4 KiB
Plaintext
# Fake H crystal.
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# Test orthorhombic spacegroups
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ndtset 59
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spgroup: 16
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spgroup+ 1
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#This is for spgroup 16 to 46
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#wyckoff multiplicity 4
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natom1 12 natom2 12 natom3 12 natom4 12 natom5 12 natom6 12
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natom7 12 natom8 12 natom9 12 natom10 12 natom11 12 natom12 12
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natom13 12 natom14 12 natom15 12 natom16 12 natom17 12 natom18 12
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natom19 12 natom20 12 natom21 12 natom22 12 natom23 12 natom24 12
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natom25 12 natom26 12 natom27 12 natom28 12 natom29 12 natom30 12
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natom31 12
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#wyckoff multiplicity 8
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natom 24 # this is for spgroup 47 to 74
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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 8 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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#%% t26.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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#%% orthorhombic space groups, from spgroup 16 to 74.
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#%%<END TEST_INFO>
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