# Most trivial case: single H atom acell 3*7 diemac 1.0d0 diemix 0.5d0 ecut 70 intxc 1 irdwfk 1 ixc 11 kptopt 0 kpt 3*0.25 natom 1 nband 1 nkpt 1 nline 2 nsppol 2 nstep 2 nsym 8 ntypat 1 occ 1 prtvol 10 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 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 tnons 24*0 tolwfr 1.0d-14 typat 1 wtk 1 znucl 1 xred 3*0 pp_dirpath "$ABI_PSPDIR" pseudos "01h.bare" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t23o #%% test_chain = t21.in, t22.in, t23.in, t24.in #%% [files] #%% files_to_test = t24.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Isolated Hydrogen atom (see above) #%% Treated with PBE GGA (ixc=11), with intxc=1. #%% The total energy is -0.499588 Ha #%% For speed-up, it begins with the wavefunctions from test 23. #%% topics = xc #%%