mirror of https://github.com/abinit/abinit.git
79 lines
1.5 KiB
Plaintext
79 lines
1.5 KiB
Plaintext
# Isolated Bi atom. Spin-polarized, collinear.
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ndtset 6
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udtset 3 2
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nband1? 4 4
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nspinor1? 1
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nsppol1? 2
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nspden1? 2
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nband2? 8
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nspinor2? 2
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nsppol2? 1
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nspden2? 4
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nsym2? 1
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nband3? 8
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nspinor3? 2
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nsppol3? 1
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nspden3? 4
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nsym3? 1
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occopt?1 2
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occ?1 5*1 3*0
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occopt?2 7
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tsmear?2 0.02
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getwfk?2 -1
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#Additional test for kinetic energy density
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prtkden 1
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usekden 1
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#Common data
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acell 3*10 #This parameter is of course for testing purposes only
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xred 3*0.0
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kptopt 0
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ntypat 1
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znucl 83.d0
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natom 1
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typat 1
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spinat 0 0 3
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so_psp 0
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ecut 8
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nstep 20
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toldfe 1.0d-7
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t51.abi, t52.abi, t53.abi
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#%% [files]
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#%% files_to_test =
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#%% t51.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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#%% authors = L.E. Diaz, A. Lherbier
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#%% keywords =
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#%% description =
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#%% Bismuth atom, isolated, in a supercell.
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#%% Compares different spin treatments :
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#%% - spin-polarized collinear (nspinor=1, nspden=2, nsppol=2, no spin-orbit)
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#%% - spinor (nspinor=2, nspden=4, nsppol=1, no spin-orbit)
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#%% Both with fixed occupation numbers and metallic occupations.
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#%% This test has been contributed by L.E. Diaz.
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#%% Additional test added for kinetic energy density by A. Lherbier
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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