mirror of https://github.com/abinit/abinit.git
86 lines
2.2 KiB
Plaintext
86 lines
2.2 KiB
Plaintext
# Fake H crystal.
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# Test trigonal and hexagonal spacegroups
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ndtset 52
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spgroup: 143
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spgroup+ 1
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#This is for spgroup 143 to 146
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#wyckoff multiplicity 3
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natom1 9 natom2 9 natom3 9 natom4 9
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#wyckoff multiplicity 6
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natom 18 # 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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#wyckoff multiplicity 12
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natom20 36 natom21 36 natom22 36 natom23 36
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natom24 36 natom25 36
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#This is for spgroup 175 to 190
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#wyckoff multiplicity 12
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natom33 36 natom34 36 natom35 36 natom36 36
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natom37 36 natom38 36 natom39 36 natom40 36
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natom41 36 natom42 36 natom43 36 natom44 36
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natom45 36 natom46 36 natom47 36 natom48 36
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#This is for spgroup 191 to 194
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#wyckoff multiplicity 24
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natom49 72 natom50 72 natom51 72 natom52 72
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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 3
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xred 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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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.
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#%% Test the generation of the
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#%% trigonal and hexagonal space groups, from spgroup 143 to 194.
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#%% Recognition of these positions is coded in t98
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#%%<END TEST_INFO>
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