mirror of https://github.com/abinit/abinit.git
54 lines
931 B
Plaintext
54 lines
931 B
Plaintext
#Preparation for positron calculation
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#FCC Al crystal, with a conventional cell (only 4 atoms per cell)
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prtden 1
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acell 3*7.7925
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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ntypat 1
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znucl 13
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natom 4
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typat 4*1
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xred
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0.0 0.0 0.0
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0.5 0.5 0.0
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0.5 0.0 0.5
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0.0 0.5 0.5
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chkprim 0
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ecut 12.0
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nband 15
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kptopt 1
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ngkpt 4 4 4
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nstep 20
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toldfe 1.0d-9
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occopt 7
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tsmear 5.0d-3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.psppos"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t95.abi, t96.abi
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#%% [files]
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#%% files_to_test =
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#%% t95.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [shell]
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#%% post_commands = ww_cp t95o_DEN t96i_DEN
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% Al FCC, in conventional cell (4 atoms/cell).
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#%% Preparation of the positron calculation, test#96.
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#%% topics = positron
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#%%<END TEST_INFO>
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