mirror of https://github.com/abinit/abinit.git
42 lines
887 B
Plaintext
42 lines
887 B
Plaintext
#Simple cubic lattice of Mg atoms : prepare the density
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#for Bader analysis
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prtden 1
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nkpt 1
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tolvrs 4.0d-10
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acell 3*7.4
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ecut 60
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kptopt 0
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natom 1
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nband 1
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nstep 40
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ntypat 1
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occopt 1
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typat 1
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xred 3*0.0d0
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znucl 12
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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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#%% test_chain = t30.abi, t31.abi
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#%% [files]
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#%% files_to_test =
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#%% t30.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [shell]
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#%% post_commands = ww_mv t30o_DEN t31i_DEN
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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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#%% Simple cubic lattice of Mg atoms, with low cut-off.
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#%% Pseudopotentials WITHOUT a non-linear core correction.
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#%% Prepare the Bader density analysis
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#%% topics = Bader
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#%%<END TEST_INFO>
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