mirror of https://github.com/abinit/abinit.git
64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
# Fake H crystal.
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# Test triclinic and monoclinic spacegroups
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ndtset 15
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spgroup: 1
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spgroup+ 1
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angdeg1 70 80 85 ! triclinic
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angdeg2 70 80 85 ! triclinic
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angdeg 90 80 90 ! the others are monoclinic
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# wyckoff multiplicity 1
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natom1 3
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# wyckoff multiplicity 2
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natom2 6 natom3 6 natom4 6 natom5 6
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natom6 6 natom7 6 natom8 6 natom9 6
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# wyckoff multiplicity 4
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natom10 12 natom11 12 natom12 12 natom13 12 natom14 12 natom15 12
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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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ntypat 1
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znucl 1
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xred
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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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natrd 3
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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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#%% t25.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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#%% triclinic and monoclinic space groups, from spgroup 1 to 15.
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#%%<END TEST_INFO>
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