#### This is a local exact exchange calculation for NiO. ##### DATASETS AND OPTIONS # nstep 70 nsppol 1 nspden 2 ### CONVERGENCE PARAMETERS ecut 4 pawecutdg 10 toldfe 1.0d-8 nband 30 ##### PHYSICAL PARAMETERS natom 4 ntypat 2 typat 1 1 2 2 spinat 0 0 1 0 0 -1 0 0 0 0 0 0 znucl 28.0 8.0 xred 0 0 0 0.0 0.0 0.5 0.5 0.5 0.25 0.5 0.5 0.75 acell 3*7.92 rprim 0.0 1/2 1/2 1/2 0.0 1/2 1.0 1.0 0.0 ##### K-POINTS kptrlatt 4 0 0 0 4 0 0 0 4 nshiftk 1 shiftk 0.5 0.5 0.5 chksymbreak 0 ##### Exact Exchange useexexch 1 lexexch 2 -1 exchmix 0.25 pp_dirpath "$ABI_PSPDIR" pseudos "28ni-gga.paw, 08o-gga.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t18.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 20 #%% [extra_info] #%% authors = F. Jollet #%% keywords = PAW, LEXX #%% description = #%% NiO with 4 atoms per cell #%% Test computation of the local exact exchange (PBE0) in PAW. #%% topics = xc #%%