# Bi atom : GGA PBE from LibXC builtintest 6 #GGA PBE ixc -101130 #Common data acell 3*11 diemac 2.0d0 diemix 0.5d0 ecut 10 nband 4 4 kptopt 0 nkpt 1 nstep 2 occopt 2 occ 1 1 1 1 1 0 0 0 tolwfr 1.0d-14 xred 3*0 ntypat 1 natom 1 typat 1 znucl 83 nspinor 1 nsppol 2 nspden 2 spinat 1.0 0.0 0.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/83bi.5.hgh" #%% #%% [setup] #%% no_check = yes #%% executable = abinit #%% need_cpp_vars = HAVE_LIBXC #%% [files] #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% description = Bi atom with PAW, GGA PBE from LibXC #%%