# Oxygen molecule, with occopt=2 and nsppol=2, # for comparison with case 08. acell 7 7 9 diemac 1.0d0 diemix 0.333333333333d0 ecut 14 kptopt 0 kpt 3*0.0 natom 2 nband 8 8 nkpt 1 nsppol 2 nstep 20 nsym 1 ntypat 1 occ 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 occopt 2 rprim 1 0 0 0 1 0 0 0 1 spinat 0.0 0.0 1.0 0.0 0.0 1.0 toldfe 1.d-7 typat 1 1 wtk 1 xcart 0.0 0.0 0.55 0.0 0.0 -0.55 Angstrom znucl 8.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t09.abo ,tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% O2 molecule, treated as a spin-polarized molecule, with fixed occupation #%% numbers (occopt=2), with nsppol=2 . Gives total energy of -32.09792 Hartree #%%