# Si in diamond structure; 2 special points; low ecut. # Include nonsymmorphic symmetries acell 3*10.26311 diemac 12.0d0 ecut 5.8 enunit 2 intxc 1 irdwfk 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 2 nband 4 nkpt 2 nline 3 nstep 3 ntypat 1 occ 4*2.0d0 occopt 0 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.25d0 tolwfr 1.0d-12 typat 1 1 wtk 1 3 znucl 14 nsym 48 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1 -1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1 0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1 -1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1 0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 tnons 36*0 72*.25 36*0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t05o #%% test_chain = t03.in, t05.in, t06.in, t07.in, t08.in, t09.in, t11.in, t12.in, t14.in, t16.in #%% [files] #%% files_to_test = #%% t07.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Restart 05 again, but use ALL 48 cubic symmetries (the above tests #%% don't bother with the nonsymmorphic ones) to test nonsymmorphic symmetrization. #%%