# Carbon atom acell 9 9 9 diemac 1.0d0 ecut 19 isecur 1 kptopt 0 kpt 3*0.0 natom 1 nband 4 1 nkpt 1 nline 5 nnsclo 2 nsppol 2 nstep 20 nsym 2 ntypat 1 occ 1.0 1.0 1.0 0.0 1.0 occopt 2 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tnons 3*0 3*0 tolwfr 1.d-16 typat 1 wtk 1 xcart 0.0 0.0 0.0 znucl 6.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t33.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Isolated carbon atom, with PseudosTM_pwteter/6c.pspnc pseudopotential #%% Test a non-spherical, spin-polarized atom, with nsym=2. #%% In order to have a fast computation, the cut-off, 19Ha, #%% is not large enough for good convergence, as well as the box size 9x9x9. #%% With better convergence parameters, it can be used to find #%% the atomization energy of carbon-containing molecules. #%%