# Isolated Bi atom ndtset 2 pawspnorb1 0 ! Without spin-orbit pawspnorb2 1 ! With spin-orbit ntypat 1 typat 1 natom 1 znucl 83.d0 nband1 12 nband2 24 nsym 1 kptopt 4 occopt 7 tsmear 0.02 #Common data acell 3*10 #This parameter is of course for testing purposes only xred 3*0.0 ecut 8 pawecutdg 15 nstep 20 toldfe 1.0d-7 pp_dirpath "$ABI_PSPDIR" pseudos "83bi.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tspin_6.out, tolnlines= 5, tolabs= 3.000e-08, tolrel= 3.000e-03 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = PAW #%% description = #%% Bismuth atom, isolated, in a supercell - with and without spin-orbit coupling. #%%