# Si in Box : comparison with the result of Corning code (LLN version). acell 3*6 diemac 1.0d0 diemix 1.0d0 ecut 5 enunit 2 kptopt 0 ixc 3 kpt 0.25 0.25 0.25 kptnrm 1 natom 1 nband 4 nkpt 1 nline 3 nstep 25 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 14 pp_dirpath "$ABI_PSPDIR" pseudos "14si.phoney_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t35.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Isolated silicon atom, with phoney pseudopotential (back in 1991 !). #%% 6 6 6 box and 5 Ha, for speed. Spherically symmetric, without spin-polarization. ixc=3. #%%