mirror of https://github.com/abinit/abinit.git
61 lines
1.1 KiB
Plaintext
61 lines
1.1 KiB
Plaintext
# Test a dihydrogen molecule with BigDFT
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# Almost all values are default.
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nstep 20
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ntime 20
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ionmov 2
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acell 3*7
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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 2
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nband 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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tolwfr 1.0d-4
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typat 1 1
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xcart 3.0 3.5 3.5
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4.0 3.5 3.5
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znucl 1 1
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usewvl 1
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iscf 0
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optforces 1
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optcell 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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nwfshist 6
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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/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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#%% t10.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 = D. Caliste
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#%% keywords =
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#%% description =
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#%% H2 molecule with geometry optimisation using BFGS (test the reformating part of the code).
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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