# Nickel ferromagnetic fcc structure. ONCVPSP pseudo with valence density. ecut 25 nband 12 nsppol 2 spinat 0. 0. 4. # Treat core charge in G-space (default for NC is real-space) nc_xccc_gspace 1 # Write psps% data in netcdf format. prtpsps 1 # Structural relaxation with densfor_pred ionmov 2 optcell 2 densfor_pred 6 ecutsm 0.5 dilatmx 1.02 ntime 2 # SCF cycle nstep 50 tolvrs 1.0d-9 # K-point sampling and smearing occopt 7 tsmear 0.0075 ngkpt 6 6 6 nshiftk 4 shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 # Crystalline structure. ntypat 1 acell 3*3.52 angstrom rprim 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 natom 1 typat 1 xred 0.0 0.0 0.0 znucl 28 pp_dirpath "$ABI_PSPDIR" pseudos "Ni-psval-icmod3.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test=t10.abo, tolnlines=5, tolabs=1.00e-3, tolrel=2.00e-2, fld_options=-easy #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, psp8 #%% description = #%% Nickel ferromagnetic fcc structure with an ONCVPSP pseudo containing valence density. #%% We test several improvements that are available when the NC file contains the PS valence charge. #%% More specifically, we test the initialization of the density from atomic quantities (initro.F90), #%% the correction to the forces due to the residuals and the extrapolation of the density #%% for structural relaxations (well, xred is fixed by symmetry). #%% We also test the treatment of the core charge in G-space in the case of GS calculations #%% By default, abinit handles XCCC in real space, here we use nc_xccc_gspace==1 to treat it #%% in G-space using the same approach as the one used in PAW. #%% topics = GeoOpt #%%