mirror of https://github.com/abinit/abinit.git
59 lines
1.1 KiB
Plaintext
59 lines
1.1 KiB
Plaintext
# Test a dihydrogen molecule with BigDFT
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# Compute forces in addition to ground state.
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nstep 20
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acell 3*10
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ecut 10
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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 5
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nband 4
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nkpt 1
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nsym 1
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ntypat 2
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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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toldfe 1.0d-6
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typat 1 2 2 2 2
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xcart 5.00 5.00 5.00
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6.62 6.62 6.62
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3.38 3.38 6.62
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3.38 6.62 3.38
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6.62 3.38 3.38
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znucl 14 1
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usewvl 1
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iscf 0
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optstress 0
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wvl_hgrid 0.5
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icoulomb 1
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nscforder 14
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wvl_nprccg 5
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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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 "PseudosGTH_pwteter/14si.pspgth, PseudosGTH_pwteter/01h.pspgth"
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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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#%% t04.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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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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#%% SiH4 molecule with default parameters. This routine tests the program with several different atoms.
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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