mirror of https://github.com/abinit/abinit.git
55 lines
1.4 KiB
Plaintext
55 lines
1.4 KiB
Plaintext
# Single Ta atom in a big box (BCC), treated with spin-orbit coupling.
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acell 3*12.00
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ecut 5
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enunit 2
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nkpt 1
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intxc 1
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istwfk 1
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kptopt 0
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kpt 0.0 0.0 0.0
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ixc 2
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natom 1 nband 26
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nspinor 2
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nline 5 nstep 10
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ntypat 1
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occopt 7
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rprim 0.5 .5 -.5 -.5 0.5 .5 .5 -.5 0.5
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toldfe 1.0d-7
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tsmear 0.01
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typat 1
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xred 0.0 0.0 0.0
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znucl 73.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/73ta.13.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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#%% t85.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% authors = F. Jollet
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#%% description =
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#%% Ta, single atom in a box (1k point).
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#%% Same test as t84, but with a different pseudopotential.
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#%% HGH semi-core pseudopotential (so more bands than test 84)
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#%% Ecut (5Ha) and acell (12 Bohr) are NOT realistic.
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#%% The all-electron values derived from another code, for comparison, are
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#%% level degeneracy energy (Ha) spin-orbit splitting
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#%% 5s 2 -2.673078
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#%% 5p1/2 2 -1.676933
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#%% 5p3/2 4 -1.352138 0.3248
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#%% 6s 2 -0.194573
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#%% 5d3/2 4 -0.141779
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#%% 5d5/2 6 -0.119933 0.0218
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#%% 6p1/2 2 -0.050542
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#%% 6p3/2 4 -0.031281 0.0193
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#%%<END TEST_INFO>
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