# FCC Al; 2 special points # Test for PAW XML data ndtset 2 acell 3*7.60 ecut 10 enunit 2 intxc 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 1 nband 4 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occopt 4 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 0.05 typat 1 wtk 1 3 xred 0.0 0.0 0.0 znucl 13.0 usexcnhat2 1 #Force the use of the internal LDA routine (only for test portability) ixc 7 pawmixdg 1 pawecutdg 15 pp_dirpath "$ABI_PSPDIR" pseudos "Al.LDA" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t62.out, tolnlines=0, tolabs=0.0, tolrel=0.0 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = F. Jollet #%% keywords = PAW #%% description = Bulk aluminum, with PAW XML data designed for GPAW (F Jollet) #%%