#Oxygen atom ndtset 3 #Try different functionals (with corresponding pseudopotential) #BLYP ixc1 -106131 typat1 1 #BP ixc2 -106132 typat2 2 #OLYP ixc3 -110131 typat3 3 #Common data ecut 18 nband 6 nstep 6 toldfe 1.d-8 occopt 7 tsmear 0.02 diemac 1.0d0 diemix 1.0/3.0 prtdos 0 prtwf 0 enunit 2 acell 3*10 xred 0.00 0.00 0.00 natom 1 ntypat 3 znucl 3*8. kptopt 0 nkpt 1 kptnrm 1 istwfk 1 kpt 0 0 0 wtk 1 pp_dirpath "$ABI_PSPDIR" pseudos "08o.6.blyp.hgh, 08o.6.bp.hgh, 08o.6.olyp.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.out, tolnlines = 32, tolabs = 1.1e-1, tolrel = 7.0e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Isolated Oxygen atom #%% Test a few functionals for which HGH pseudopotentials are available (from M. Krack), #%% that are present also in the lib XC, but not in the native ABINIT set of functionals. #%%