mirror of https://github.com/abinit/abinit.git
93 lines
3.0 KiB
Plaintext
93 lines
3.0 KiB
Plaintext
# Fake H crystal.
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# Test trigonal and hexagonal spacegroups
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# (Razvan : this one is already complete !)
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ndtset 52
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spgroup: 143
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spgroup+ 1
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spgroupma1 3 spgroupma2 6 spgroupma3 9 spgroupma4 12 spgroupma5 16
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spgroupma6 20 spgroupma7 24 spgroupma8 28 spgroupma9 32 spgroupma10 36
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spgroupma11 40 spgroupma12 44 spgroupma13 48 spgroupma14 52 spgroupma15 56
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spgroupma16 60 spgroupma17 64 spgroupma18 68 spgroupma19 72 spgroupma20 78
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spgroupma21 84 spgroupma22 90 spgroupma23 96 spgroupma24 102 spgroupma25 108
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spgroupma26 112 spgroupma27 116 spgroupma28 120 spgroupma29 124 spgroupma30 128
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spgroupma31 132 spgroupma32 136 spgroupma33 142 spgroupma34 148 spgroupma35 154
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spgroupma36 160 spgroupma37 166 spgroupma38 172 spgroupma39 178 spgroupma40 184
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spgroupma41 190 spgroupma42 196 spgroupma43 202 spgroupma44 208 spgroupma45 214
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spgroupma46 220 spgroupma47 226 spgroupma48 232 spgroupma49 242 spgroupma50 252
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spgroupma51 262 spgroupma52 272
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#This is for spgroup 143 to 146
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natom1 6 natom2 6 natom3 6 natom4 6
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natom 12 # this is for spgroup 147 to 161 and 168 to 174
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#This is for spgroup 162 to 167
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natom20 24 natom21 24 natom22 24 natom23 24
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natom24 24 natom25 24
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#This is for spgroup 175 to 190
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natom33 24 natom34 24 natom35 24 natom36 24
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natom37 24 natom38 24 natom39 24 natom40 24
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natom41 24 natom42 24 natom43 24 natom44 24
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natom45 24 natom46 24 natom47 24 natom48 24
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#This is for spgroup 191 to 194
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natom49 48 natom50 48 natom51 48 natom52 48
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#This is for hR Bravais lattice
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acell4 8 8 8 angdeg4 85 85 85 spgaxor4 2 # spgroup 146
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acell6 8 8 8 angdeg6 85 85 85 spgaxor6 2 # spgroup 148
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acell13 8 8 8 angdeg13 85 85 85 spgaxor13 2 # spgroup 155
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acell18 8 8 8 angdeg18 85 85 85 spgaxor18 2 # spgroup 160
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acell19 8 8 8 angdeg19 85 85 85 spgaxor19 2 # spgroup 161
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acell24 8 8 8 angdeg24 85 85 85 spgaxor24 2 # spgroup 166
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acell25 8 8 8 angdeg25 85 85 85 spgaxor25 2 # spgroup 167
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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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#%% t38.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 trigonal and hexagonal space groups
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#%%<END TEST_INFO>
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