mirror of https://github.com/abinit/abinit.git
72 lines
1.3 KiB
Plaintext
72 lines
1.3 KiB
Plaintext
# aluminium (111) surface slab to test natsph_extra variable
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prt1dm 1
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shiftk 0 0 0
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prtdos 3
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natsph 2
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iatsph 1 2
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natsph_extra 12
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# these positions are on top of the "surface" Al atom at 0 0 0.25
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xredsph_extra
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0 0 0.125
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0 0 0.2
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0 0 0.25
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0 0 0.3
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0 0 0.325
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0 0 0.35
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0 0 0.375
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0 0 0.4
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0 0 0.425
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0 0 0.45
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0 0 0.475
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0 0 0.5
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ratsph_extra 1.0 # radius of sphere in vacuum for STS in bohr
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# in-plane lattice constant = Al-Al NN distance
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# interlayer distance = 4.418689 bohr
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# c = 4*interlayer
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acell 2*5.411766 17.674756
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angdeg 90 90 120
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ngkpt 4 4 1
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ecut 5
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tolvrs 1.e-8
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znucl 13
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ntypat 1
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natom 2
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typat *1
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xred
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0 0 0.125
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1/3 2/3 -0.125
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istwfk *1
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tsmear 0.0001
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occopt 7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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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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#%% t04.abo, tolnlines = 13, tolabs = 1.0e-8, tolrel = 1.0e-3, fld_options = -easy;
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#%% t04o_DOS_ATEXTRA0010, tolnlines = 11, tolabs = 1.0e-9, tolrel = 1.0e-6
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords = STS, DOS
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#%% description = Test natsph_extra, ratsph_extra, and xredsph_extra for STS calculation. Al (111) surface
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#%% slab with very low ecut and ngkpt in the plane.
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#%%<END TEST_INFO>
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