mirror of https://github.com/abinit/abinit.git
53 lines
891 B
Plaintext
53 lines
891 B
Plaintext
# Test wavelet run on surface
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#
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natom 3
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ntypat 2
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znucl 1 8
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typat 1 1 2
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xcart .7285 0.620919 1.5
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2.2715 0.620919 1.5
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1.5 0.0 1.5 angstrom
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acell 3.0 3.0 3.0 angstrom
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usewvl 1
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ixc 11
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wvl_hgrid 0.35
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wvl_crmult 5
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wvl_frmult 8
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icoulomb 2
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nwfshist 6
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wvl_nprccg 7
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wvl_bigdft_comp 1 #to follow the BigDFT workflow
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nsym 1
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tolwfr 1e-4
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optstress 0
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kptopt 0
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nkpt 1
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kpt 0 0 0
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istwfk 1
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prtden 0
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "1h.1.hgh, 8o.6.hgh"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT
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#%% [files]
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#%% files_to_test =
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#%% t06.abo, tolnlines = 2, tolabs = 1.100e-07, tolrel = 5.000e-04
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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 = Water molecule in a big box
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#%% topics = Wavelets
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#%%<END TEST_INFO>
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