mirror of https://github.com/abinit/abinit.git
66 lines
1.1 KiB
Plaintext
66 lines
1.1 KiB
Plaintext
# 78pt.18.khgh
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nstep 20
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acell 3*20
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wvl_hgrid 0.45
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wvl_crmult 5
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wvl_frmult 10
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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# Value not high enough, but used for quick test
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tolwfr 1e-2
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kptopt 0
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kpt 0 0 0
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istwfk 1
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natom 1
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nkpt 1
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nsym 1
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ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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typat 1
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xred
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0.5 0.5 0.5
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occopt 2
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znucl 78
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ixc 11
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optforces 0
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optstress 0
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usewvl 1
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icoulomb 1
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iscf 0
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nsppol 2
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nspden 2
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nband 10 10
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occ 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0
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nwfshist 6
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nscforder 16
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wvl_nprccg 15
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# Avoid print densities, wavefunctions and eigenvalues
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prteig 0
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prtden 0
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prtwf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "78pt.18.khgh"
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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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#%% t12.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Caliste
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#%% keywords =
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#%% description =
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#%% Pt single atom with semi-core electrons, Krack pseudopotentials (pspcod = 10),
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#%% and colinear spin polarisation (GGA functional).
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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