mirror of https://github.com/abinit/abinit.git
49 lines
886 B
Plaintext
49 lines
886 B
Plaintext
# Chain of Mg2 molecules, not aligned, in slab supercell
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densfor_pred 0
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prtwf 0
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#Common input variables
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acell 22 26 13
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diemac 2.0d0
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ecut 8
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kptopt 0
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nkpt 1
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kpt 1/4 1/4 1/4
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natom 2
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nband 2
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nstep 11
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nsym 1
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ntypat 1
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occopt 1
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tolwfr 1.0d-14
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typat 1 1
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znucl 12
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xcart -0.2 -0.3 -2.8
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0.2 0.3 2.8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/12mg.2.hgh"
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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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#%% t91.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options =
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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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#%% Test of Mg2 molecule chains, in a slab supercell geometry.
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#%% Symmetries are broken. k point (1/4 1/4 1/4)
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#%% Use of default values of fftalg and exchn2n3
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#%% Reference for test #92.
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#%%<END TEST_INFO>
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