# Test the HGH pseudo-potentials using a molecule with Ga : the gallaborane. nstep 20 acell 3*10 ecut 10 kptopt 0 kpt 0 0 0 istwfk 1 natom 8 nband 6 nkpt 1 nsym 1 ntypat 3 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 2 3 3 3 3 3 3 xcart 0 0 0 2.192 0 0 1.437623199004281621 1.044494393323724765 0 1.437623199004281621 -1.044494393323724765 0 -0.6546356874363436925 0 1.40387076211977058 -0.6546356874363436925 0 -1.40387076211977058 2.788500000000000132 0 1.033168306714835246 2.788500000000000132 0 -1.033168306714835246 znucl 31 5 1 usewvl 1 iscf 0 optstress 0 optforces 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/PseudosHGH_pwteter" pseudos "31ga.3.hgh, 5b.3.hgh, 1h.1.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Caliste #%% keywords = #%% description = #%% 5. Galaborane molecule to test the HGH pseudo-potentials. #%% WARNING : BigDFT try to read an additional line giving rcutoff and rloc, present in some pseudopotentials. #%% If such a line exist after the value defined by lmax, but does NOT contain proper rcutoff and rloc (e.g. 0.0), BigDFT might fail by hanging #%% or SEGFAULT, without giving proper error message. This is difficult to debug. #%% topics = Wavelets #%%