# tests BCC ferromagnetic iron with Fermi Contact, two spin densities ecut 10 pawecutdg 20 toldfe 1.0D-8 prtwf 0 prtden 0 prteig 0 nucfc 1 nsppol 2 spinat 0.0 0.0 4.0 occopt 7 tsmear 0.001 acell 3*2.8665 angstrom rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 kptopt 1 ngkpt 4 4 4 znucl 26 ntypat 1 typat 1 natom 1 xred 3*0 pp_dirpath "$ABI_PSPDIR" pseudos "26fe.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t36.abo, tolnlines = 2, tolabs = 1.1e-03, tolrel = 5.0e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 12 #%% [extra_info] #%% authors = J. Zwanziger #%% keywords = PAW #%% description = #%% BCC iron, ferromagnetic, computation of Fermi contact term with two spin densities. #%% Coded and contributed by J. Zwanziger. #%% topics = EFG #%%