# Sn in Box. acell 3*12 diemac 1.0d0 diemix 0.333333333333d0 ecut 14 enunit 2 intxc 1 irdwfk 1 kptopt 0 kpt 0.25 0.25 0.25 kptnrm 1 natom 1 nband 4 nkpt 1 nline 3 nstep 6 nsym 8 ntypat 1 occopt 0 occ 1*2.0d0 3*0.66666666666666666666666d0 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*0d0 tolwfr 1.0d-16 typat 1 wtk 1 xred 0.5 0.5 0.5 znucl 50 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/50sn.4.hgh" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t31o #%% test_chain = t31.in, t32.in #%% [files] #%% files_to_test = t32.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Isolated tin atom, with PseudosHGH_pwteter/50sn.4.hgh pseudopotential (Hartwigsen-Goedecker-Hutter), #%% to be compared with the result of test 31. Same geometry, same cut-off. #%% The energy levels (eV) are found at -7.019, -0.131, and -0.085 (two-fold deg) #%% The difference between these energy levels is 6.888 and 0.046. #%% For speed-up, it begins with the wavefunctions from test 31. #%%