# Silicon diatomic molecule for test calculations # Exp bond=4.244 bohr; freq=511 cm^-1 (?) # Binggeli reports that large box (18 on side) needed to get physical answers. # Allow relaxation. acell 12 8 8 diecut 1.5 diegap 0.1d0 dielam 1.0d0 diemac 1.0d0 diemix 0.333333333333d0 ecut 7.0 enunit 2 intxc 1 ionmov 0 iprcel 28 iscf 2 kptopt 0 kpt 3*0 natom 2 #nband 20 20 nband 8 8 nkpt 1 nline 3 nsppol 2 nstep 17 nsym 1 ntime 3 ntypat 1 occ 5*1 3*0 3*1 5*0 occopt 2 prtvol 10 rprim 1 0 0 0 1 0 0 0 1 toldfe 1.0d-14 typat 2*1 wtk 1 xcart -2.122 0 0 2.122 0 0 znucl 14.0 # This line added to keep the previous, old behaviour diemixmag 0.333333333333d0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t54.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Same as case 53, but exchange-correlation included. The convergence #%% is not as good as in case 53, but still much better than simple mixing. #%%