# FCC Al; 2 special points acell 3*7.60 ecut 10 enunit 2 fftalg 400 intxc 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 1 nband 4 nkpt 2 nline 3 nstep 8 nsym 24 ntypat 1 occopt 3 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 -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 72*0.0d0 tolwfr 1.0d-16 tsmear 0.02 typat 1 wtk 1 3 xred 0.0 0.0 0.0 znucl 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/13al.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t05.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Bulk Aluminium, FCC, with 2 special points, occopt=3 and tsmear=0.02. #%% Designed to test the treatment of metals, with a finite #%% temperature corresponding to about 6300 Kelvin. Use fftalg=400 #%%