mirror of https://github.com/abinit/abinit.git
59 lines
1.0 KiB
Plaintext
59 lines
1.0 KiB
Plaintext
#### This is a local exact exchange calculation for NiO.
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##### DATASETS AND OPTIONS #
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nstep 70
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nsppol 1
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nspden 2
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### CONVERGENCE PARAMETERS
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ecut 4
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pawecutdg 10
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toldfe 1.0d-8
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nband 30
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##### PHYSICAL PARAMETERS
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natom 4 ntypat 2 typat 1 1 2 2
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spinat 0 0 1 0 0 -1 0 0 0 0 0 0
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znucl 28.0 8.0
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xred 0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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acell 3*7.92
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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##### K-POINTS
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kptrlatt 4 0 0 0 4 0 0 0 4
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nshiftk 1
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shiftk 0.5 0.5 0.5
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chksymbreak 0
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##### Exact Exchange
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useexexch 1
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lexexch 2 -1
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exchmix 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "28ni-gga.paw, 08o-gga.paw"
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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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#%% t18.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 20
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#%% [extra_info]
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#%% authors = F. Jollet
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#%% keywords = PAW, LEXX
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#%% description =
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#%% NiO with 4 atoms per cell
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#%% Test computation of the local exact exchange (PBE0) in PAW.
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#%% topics = xc
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#%%<END TEST_INFO>
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