# Most trivial case: single H atom acell 3*10 diemac 1.0d0 diemix 1.0d0 ecut 5 intxc 1 kptopt 0 kpt 3*0 natom 1 nband 1 nkpt 1 nline 3 nstep 20 nsym 1 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 tolwfr 1.0d-14 typat 1 xred 3*0 wtk 1 znucl 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t01.out , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% references = #%% keywords = #%% description = #%% Single H atom in box. Uses local psp, which makes initialization #%% time much shorter. This calculation is iterated to convergence. #%% This test case is a good choice for running alone just to get #%% something working fast. #%%