# Si in diamond structure; 2 special points. Bond centered. # Test double-loop use of multi-dataset mode. # Same as test 83, although use no series ndtset 12 udtset 3 4 getwfk -1 #inner loop : increase ecut ecut1? 4.0 ecut2? 5.0 ecut3? 6.0 #outer loop : increase acell acell?1 3*10.00 acell?2 3*10.10 acell?3 3*10.20 acell?4 3*10.30 diemac 12.0 ecutsm 0.5 enunit 2 intxc 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 2 nband 4 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 4*2.0d0 occopt 0 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 0.0 0.0 0.0 0.0 0.0 -0.5 -0.5 0.0 0.0 0.0 -0.5 0.0 -0.5 0.0 0.0 0.0 -0.5 0.0 0.0 -0.5 0.0 0.0 0.0 -0.5 0.0 0.0 -0.5 -0.5 0.0 0.0 0.0 0.0 -0.5 0.0 -0.5 0.0 -0.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.5 0.0 0.0 0.0 0.0 -0.5 0.0 0.0 -0.5 0.0 -0.5 0.0 0.0 -0.5 0.0 -0.5 0.0 0.0 toldfe 1.0d-6 typat 1 1 wtk 1 3 xred -0.125 -0.125 -0.125 0.125 0.125 0.125 znucl 14.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t84.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% 2 special k point Si in 2-atom diamond unit cell. #%% Double-loop over acell and ecut using metacharacters only. #%% topics = multidtset #%%