mirror of https://github.com/abinit/abinit.git
65 lines
1.6 KiB
Plaintext
65 lines
1.6 KiB
Plaintext
# Isolated Bi atom. Try alchemical mixing for spin-orbit.
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ndtset 4
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npsp 3 # Read three pseudopotentials
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znucl 83.d0 83.d0 83.d0
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so_psp 2 2 0
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ntypat 2 # Two types of pseudo-atom
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ntypalch 1 # One pseudo-atom is alchemical
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mixalch1 0.999 0.001
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mixalch2 0.5 0.5
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mixalch3 0.001 0.999
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mixalch4 1.0 0.0 # Irrelevant, as only the first type of psp is needed for dtset 4,
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# but needed for the job to run
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typat 2
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typat4 1
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natom 1
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nband 8
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nspinor 2
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nsppol 1
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nspden 1
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nsym 1
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kptopt 0
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occopt 7
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tsmear 0.02
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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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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 "83bi_halfso.psphgh, PseudosHGH_pwteter/83bi.5.hgh, 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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#%% [files]
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#%% files_to_test =
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#%% t44.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 = Unknown
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#%% keywords =
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#%% description =
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#%% Bismuth atom, isolated, in a supercell.
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#%% Try alchemical pseudopotentials with spin-orbit.
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#%% Spinor calculation (nspinor=2, nspden=1, nsppol=1)
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#%% Metallic occupations.
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#%% Also compare the halved spin-orbit interaction alchemical mixing
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#%% with a pseudopotential directly prepared with halved spin-orbit interaction.
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#%% The agreement is perfect.
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#%% topics = AtomTypes
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#%%<END TEST_INFO>
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