# Ytterbium, one atom per primitive cell, fcc structure # computation for build-in tests--total energy and band structure builtintest 2 acell 3*10.000 dielng 0.8 ecut 8.0 enunit 2 intxc 1 kptopt 0 kpt 1 1 1 1 2 2 kptnrm 4 natom 1 nband 8 nkpt 2 nline 3 nstep 11 nsym 24 occ 8*2.0d0 occopt 0 prtvol 1 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 tnons 72*0.0 tolwfr 1.0d-14 typat 1 wtk 1 3 xred 3*0.00d0 znucl 70.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/70yb.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t00.abo, tolnlines=0, tolabs=0.0, tolrel=0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% description = Yb cristal, self-consistent #%% Very quick built-in test, to check that ABINIT works. #%%