mirror of https://github.com/abinit/abinit.git
40 lines
734 B
Plaintext
40 lines
734 B
Plaintext
# cI lattice of magnesium atoms
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# Examine the list of k points
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prtkpt 1
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kptopt 1
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kptrlen 40.0d0
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acell 3*8.0d0
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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ecut 4.5
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natom 1
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nstep 1
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ntypat 1
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tolvrs 3.0d-20
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typat 1
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xcart 0.0 0.0 0.0
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znucl 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/12mg.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% expected_failure = yes
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#%% [files]
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#%% files_to_test =
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#%% t69.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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% 3D cI lattice: test the sets of k points generated automatically
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#%%<END TEST_INFO>
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