# He atom in LDA acell 3*5 diemac 1.0d0 diemix 0.5d0 ecut 200 irdwfk 1 ixc 4 kptopt 0 kpt 3*0.25 natom 1 nband 1 nkpt 1 nline 2 nstep 2 nsym 8 ntypat 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 2 xred 3*0 pp_dirpath "$ABI_PSPDIR" pseudos "02he.bare" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t11o #%% test_chain = t11.in, t12.in, t13.in, t14.in, t15.in, t16.in, t17.in, t18.in, t19.in, t20.in #%% [files] #%% files_to_test = t14.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Isolated Helium atom Treated with LDA, Wigner functional (ixc=4). #%% The total energy is -2.8126 Ha. #%% For speed-up, it begins with the wavefunctions from test 11. #%% topics = xc #%%