mirror of https://github.com/abinit/abinit.git
72 lines
2.2 KiB
Plaintext
72 lines
2.2 KiB
Plaintext
# Fake H crystal.
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# Test cubic spacegroups
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ndtset 26
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spgroup1 195 spgroupma1 3 natom1 24
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spgroup2 196 spgroupma2 6 natom2 24
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spgroup3 198 spgroupma3 11 natom3 24
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spgroup4 200 spgroupma4 17 natom4 48
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spgroup5 201 spgroupma5 21 natom5 48
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spgroup6 202 spgroupma6 25 natom6 48
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spgroup7 203 spgroupma7 29 natom7 48
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spgroup8 205 spgroupma8 36 natom8 48
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spgroup9 207 spgroupma9 43 natom9 48
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spgroup10 208 spgroupma10 47 natom10 48
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spgroup11 209 spgroupma11 51 natom11 48
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spgroup12 210 spgroupma12 55 natom12 48
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spgroup13 212 spgroupma13 62 natom13 48
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spgroup14 213 spgroupma14 66 natom14 48
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spgroup15 215 spgroupma15 73 natom15 48
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spgroup16 216 spgroupma16 77 natom16 48
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spgroup17 218 spgroupma17 84 natom17 48
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spgroup18 219 spgroupma18 88 natom18 48
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spgroup19 221 spgroupma19 97 natom19 96
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spgroup20 222 spgroupma20 103 natom20 96
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spgroup21 223 spgroupma21 109 natom21 96
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spgroup22 224 spgroupma22 115 natom22 96
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spgroup23 225 spgroupma23 121 natom23 96
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spgroup24 226 spgroupma24 127 natom24 96
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spgroup25 227 spgroupma25 133 natom25 96
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spgroup26 228 spgroupma26 139 natom26 96
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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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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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#%% t39.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 cubic space groups
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#%% topics = crystal
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#%%<END TEST_INFO>
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