# Test a dihydrogen molecule with BigDFT # Compute forces in addition to ground state. nstep 20 acell 3*7 ecut 10 kptopt 0 kpt 0 0 0 istwfk 1 natom 2 nband 1 nkpt 1 nsym 1 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 toldfe 1.0d-6 typat 1 1 xcart 3.0 3.5 3.5 4.0 3.5 3.5 znucl 1 1 usewvl 1 iscf 0 optstress 0 wvl_hgrid 0.5 icoulomb 1 nscforder 14 wvl_nprccg 5 wvl_bigdft_comp 1 #to follow the BigDFT workflow # Avoid print densities, wavefunctions and eigenvalues prteig 0 prtden 0 prtwf 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Caliste #%% keywords = #%% description = #%% H2 molecule with default parameters. Forces are computed. #%% topics = Wavelets #%%