# Si in diamond structure; 2 special points; low ecut. acell 3*10.26311 ecut 5.8 enunit 2 intxc 1 irdwfk 1 iscf -2 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 2 nband 8 nbdbuf 0 nkpt 2 nline 3 nstep 12 nsym 1 ntypat 1 occ 4*2.0d0 occopt 0 rprim 0 .5 .5 .5 0 .5 .5 .5 0 tolwfr 1.0d-12 typat 1 1 wtk 1 3 xred 3*0.00d0 3*0.25d0 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% 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 = #%% t09.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [shell] #%% post_commands = #%% ww_cp t09o_WFK t11i_WFK; #%% ww_cp t09o_WFK t12i_WFK #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% references = #%% keywords = #%% description = #%% Run non-scf (iscf=-2) on 2 special points by reading t5o_DEN. #%% Eigenvalues should now agree among 05, 06, and 08, except that 08 will #%% include some unoccupied bands. #%%