mirror of https://github.com/abinit/abinit.git
106 lines
2.7 KiB
Plaintext
106 lines
2.7 KiB
Plaintext
# Fake H crystal.
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# Test triclinic and monoclinic spacegroups
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ndtset 42
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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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spgroup1 1 spgroupma1 3 natom1 2
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spgroup2 2 spgroupma2 7 natom2 4
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spgroup3 3 spgroupma3 4 natom3 4
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spgroup4 3 spgroupma4 5 natom4 4
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spgroup5 3 spgroupma5 6 natom5 4
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spgroup6 4 spgroupma6 10 natom6 4
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spgroup7 4 spgroupma7 11 natom7 4
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spgroup8 4 spgroupma8 12 natom8 4
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spgroup9 5 spgroupma9 16 natom9 4
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spgroup10 5 spgroupma10 17 natom10 4
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spgroup11 6 spgroupma11 21 natom11 4
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spgroup12 6 spgroupma12 22 natom12 4
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spgroup13 6 spgroupma13 23 natom13 4
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spgroup14 7 spgroupma14 27 natom14 4
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spgroup15 7 spgroupma15 28 natom15 4
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spgroup16 7 spgroupma16 29 natom16 4
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spgroup17 7 spgroupma17 30 natom17 4
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spgroup18 7 spgroupma18 31 natom18 4
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spgroup19 8 spgroupma19 35 natom19 4
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spgroup20 8 spgroupma20 36 natom20 4
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spgroup21 9 spgroupma21 40 natom21 4
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spgroup22 9 spgroupma22 41 natom22 4
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spgroup23 10 spgroupma23 47 natom23 8
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spgroup24 10 spgroupma24 48 natom24 8
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spgroup25 10 spgroupma25 49 natom25 8
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spgroup26 11 spgroupma26 55 natom26 8
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spgroup27 11 spgroupma27 56 natom27 8
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spgroup28 11 spgroupma28 57 natom28 8
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spgroup29 12 spgroupma29 63 natom29 8
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spgroup30 12 spgroupma30 64 natom30 8
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spgroup31 13 spgroupma31 70 natom31 8
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spgroup32 13 spgroupma32 71 natom32 8
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spgroup33 13 spgroupma33 72 natom33 8
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spgroup34 13 spgroupma34 73 natom34 8
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spgroup35 13 spgroupma35 74 natom35 8
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spgroup36 14 spgroupma36 80 natom36 8
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spgroup37 14 spgroupma37 81 natom37 8
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spgroup38 14 spgroupma38 82 natom38 8
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spgroup39 14 spgroupma39 83 natom39 8
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spgroup40 14 spgroupma40 84 natom40 8
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spgroup41 15 spgroupma41 90 natom41 8
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spgroup42 15 spgroupma42 91 natom42 8
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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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natrd 1
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xred 0.17 0.15 0.11
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nsppol 2
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spinat 0.0 0.0 1.0
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occopt 7
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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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#%% t32.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 : magnetic groups, Shubnikov type IV
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#%% Test the generation and recognition of the
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#%% triclinic and monoclinic space groups
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#%%<END TEST_INFO>
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