# Si in diamond structure; 2 special points; low ecut. acell 3*10.26311 diemac 12.0d0 ecut 5.8 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 prtvol 10 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 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -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 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 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 timopt -1 tnons 72*0.0 tolmxf 1.0d-4 tolwfr 1.0d-14 typat 1 1 wtk 1 3 xred 3*0.00d0 3*0.25d0 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "14si.psp" #%% #%% [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 = #%% t03.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% references = #%% keywords = #%% description = #%% 2 special k point Si in 2-atom diamond unit cell. Uses symmetry. #%% mkmem=mkpt, mffmem=1 ("in core" solution), #%% This calculation is also iterated to convergence. ecut too small. #%% Uses original Teter extended norm conserving psp 14si.psp. #%%