mirror of https://github.com/abinit/abinit.git
74 lines
1.5 KiB
Plaintext
74 lines
1.5 KiB
Plaintext
# Isolated Li atom. Spin-polarized, collinear.(based on v5/t31)
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ndtset 3
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nband1 2
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nband2 2 2
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nband3 2 2
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nsppol1 1
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nsppol2 2
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nsppol3 2
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nspden1 1
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nspden2 2
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nspden3 2
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nspinor 1
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occopt 2
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occ1 2 1
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occ2 1 1 #spin-up
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1 0 #spin-down
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occ3 1 1 #spin-up
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1 0 #spin-down
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# Test output of elf
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# (test 1: no spin. Give total ELF with 1rst equation)
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# (test 2: spin-polarized, collinear. Give spin-up and spin-down ELF, and also total ELF with 1rst equation)
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# (test 3: spin-polarized, collinear. Give spin-up and spin-down ELF, and also total ELF with 2nd equation)
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prtelf1 1
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prtelf2 1
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prtelf3 2
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# Common data
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acell 3*10
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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 3
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natom 1
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typat 1
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spinat1 0 0 0
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spinat2 0 0 3
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spinat3 0 0 3
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so_psp 0
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ecut 10 #This parameter is of course for testing purposes only (100 could be a good value in real case)
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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 "03li.pspfhi"
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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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#%% t50.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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#%% Lithium atom, isolated, in a supercell.
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#%% Test all current ELF output in different cases
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#%% - no spin
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#%% - spin-polarized collinear (nspinor=1, nspden=2, nsppol=2, no spin-orbit)
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#%% Both with fixed occupation numbers.
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#%%<END TEST_INFO>
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