mirror of https://github.com/abinit/abinit.git
103 lines
2.9 KiB
Plaintext
103 lines
2.9 KiB
Plaintext
# Fake H crystal.
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# Test trigonal and hexagonal spacegroups
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ndtset 33
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spgroup1 147 spgroupma1 15
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spgroup2 148 spgroupma2 19 # Rhombohedral
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spgroup3 149 spgroupma3 23
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spgroup4 150 spgroupma4 27
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spgroup5 151 spgroupma5 31
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spgroup6 152 spgroupma6 35
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spgroup7 153 spgroupma7 39
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spgroup8 154 spgroupma8 43
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spgroup9 155 spgroupma9 47 # Rhombohedral
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spgroup10 156 spgroupma10 51
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spgroup11 157 spgroupma11 55
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spgroup12 158 spgroupma12 59
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spgroup13 159 spgroupma13 63
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spgroup14 160 spgroupma14 67 # Rhombohedral
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spgroup15 161 spgroupma15 71 # Rhombohedral
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spgroup16 162 spgroupma16 75
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spgroup17 162 spgroupma17 76
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spgroup18 162 spgroupma18 77
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spgroup19 163 spgroupma19 81
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spgroup20 163 spgroupma20 82
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spgroup21 163 spgroupma21 83
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spgroup22 164 spgroupma22 87
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spgroup23 164 spgroupma23 88
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spgroup24 164 spgroupma24 89
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spgroup25 165 spgroupma25 93
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spgroup26 165 spgroupma26 94
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spgroup27 165 spgroupma27 95
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spgroup28 166 spgroupma28 99 # Rhombohedral
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spgroup29 166 spgroupma29 100 # Rhombohedral
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spgroup30 166 spgroupma30 101 # Rhombohedral
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spgroup31 167 spgroupma31 105 # Rhombohedral
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spgroup32 167 spgroupma32 106 # Rhombohedral
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spgroup33 167 spgroupma33 107 # Rhombohedral
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#This is for spgroup 147 to 161
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natom1 6 natom2 6 natom3 6 natom4 6 natom5 6
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natom6 6 natom7 6 natom8 6 natom9 6 natom10 6
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natom11 6 natom12 6 natom13 6 natom14 6 natom15 6
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#This is for spgroup 162 to 167
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natom 12
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#This is for hR Bravais lattice
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acell2 8 8 8 angdeg2 85 85 85 spgaxor2 2
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acell9 8 8 8 angdeg9 85 85 85 spgaxor9 2
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acell14 8 8 8 angdeg14 85 85 85 spgaxor14 2
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acell15 8 8 8 angdeg15 85 85 85 spgaxor15 2
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acell28 8 8 8 angdeg28 85 85 85 spgaxor28 2
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acell29 8 8 8 angdeg29 85 85 85 spgaxor29 2
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acell30 8 8 8 angdeg30 85 85 85 spgaxor30 2
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acell31 8 8 8 angdeg31 85 85 85 spgaxor31 2
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acell32 8 8 8 angdeg32 85 85 85 spgaxor32 2
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acell33 8 8 8 angdeg33 85 85 85 spgaxor33 2
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#This is for hP Bravais lattice
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acell 8 8 9
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angdeg 90 90 120
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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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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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#%% t28.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 III
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#%% Test the generation and recognition of the
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#%% rhombohedral sub system (spgroup 143 to 167)
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#%%<END TEST_INFO>
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