mirror of https://github.com/abinit/abinit.git
89 lines
1.8 KiB
Plaintext
89 lines
1.8 KiB
Plaintext
# Fake H crystal.
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# Test the recognition of some enantiomorph space groups
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ndtset 5
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# Dataset 1 : P4_1 space group 76
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acell1 6 6 10
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natom1 4
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typat1 4*1
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xred1 0.10 0.01 0.0
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-0.01 0.10 0.25
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-0.10 -0.01 0.50
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0.01 -0.10 0.75
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# Dataset 2 : P3_112 space group 151
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acell2 6 6 10
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angdeg2 90 90 120 ! hexagonal
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natom2 3
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typat2 3*1
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xred2 0.20 0.10 0.0
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-0.10 0.10 1/3
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-0.10 -0.20 2/3
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# Dataset 3 : P3_121 space group 152
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acell3 6 6 10
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angdeg3 90 90 120 ! hexagonal
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natom3 3
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typat3 3*1
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xred3 0.10 0.00 0.0
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0.00 0.10 1/3
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-0.10 -0.10 2/3
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# Dataset 4 : P6_122 space group 178
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acell4 6 6 10
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angdeg4 90 90 120 ! hexagonal
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natom4 6
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typat4 6*1
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xred4 0.10 0.00 0.0
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0.10 0.10 1/6
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0.00 0.10 1/3
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-0.10 0.00 0.5
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-0.10 -0.10 2/3
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0.00 -0.10 5/6
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# Dataset 5 : P6_222 space group 180
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acell5 6 6 10
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angdeg5 90 90 120 ! hexagonal
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natom5 6
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typat5 6*1
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xred5 0.10 0.00 0.0
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0.10 0.10 1/3
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0.00 0.10 2/3
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-0.10 0.00 0.0
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-0.10 -0.10 1/3
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0.00 -0.10 2/3
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# Common data
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prtvol -1 # stop in abinit (main program), before call driver
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ntypat 1
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znucl 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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#%% t21.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 recognition of several enantiomorph space groups :
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#%% 76, 151, 152, 178 and 180.
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#%% topics = crystal
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#%%<END TEST_INFO>
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