# Test wavelet run on surface # natom 3 ntypat 2 znucl 1 8 typat 1 1 2 xcart .7285 0.620919 1.5 2.2715 0.620919 1.5 1.5 0.0 1.5 angstrom acell 3.0 3.0 3.0 angstrom usewvl 1 ixc 11 wvl_hgrid 0.35 wvl_crmult 5 wvl_frmult 8 icoulomb 2 nwfshist 6 wvl_nprccg 7 wvl_bigdft_comp 1 #to follow the BigDFT workflow nsym 1 tolwfr 1e-4 optstress 0 kptopt 0 nkpt 1 kpt 0 0 0 istwfk 1 prtden 0 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter" pseudos "1h.1.hgh, 8o.6.hgh" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT #%% [files] #%% files_to_test = #%% t06.out, tolnlines = 2, tolabs = 1.100e-07, tolrel = 5.000e-04 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Caliste #%% keywords = #%% description = Water molecule in a big box #%% topics = Wavelets #%%