mirror of https://github.com/abinit/abinit.git
49 lines
1.0 KiB
Plaintext
49 lines
1.0 KiB
Plaintext
#MgO molecule : prepare the density
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#for Bader analysis
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ntypat 2
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typat 1 2
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znucl 8 12
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acell 8 8 11
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natom 2
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#xcart 2*0.00d0 -1.81d0
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# 2*0.00d0 1.81d0
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xcart 2*0.00d0 0.00d0
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2*0.00d0 3.62d0
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prtden 1
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nkpt 1
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toldfe 1.0d-16
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ecut 30
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diemac 2.0
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kptopt 0
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nstep 23
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occopt 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc, 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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#%% exclude_builders = ubu_intel_16.0_openmp, bob_gnu_13.2_openmp
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#%% test_chain = t32.abi, t33.abi, t34.abi
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#%% [files]
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#%% files_to_test =
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#%% t32.abo, tolnlines = 50, tolabs = 3.0e-06, tolrel = 7.000e-07
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#%% [shell]
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#%% post_commands = ww_cp t32o_DEN t33i_DEN; ww_mv t32o_DEN t34i_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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#%% MgO molecule, with low cut-off, in a big box, and one k point.
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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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