# Ytterbium, one atom per primitive cell, fcc structure # computation for build-in tests--total energy and band structure # Same as test #4 of Test_in, except that it will be run with another # pseudopotential. 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 1 nsym 24 occ 8*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 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 "70yb.pho" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t38.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = G. Zerah #%% keywords = NC #%% description = #%% Ytterbium, fcc structure, one atom per primitive cell, #%% similar to test #4 of built-in, except that nstep=1, and #%% the pseudopotential differs : #%% format 5, translated from PseudosTM_pwteter/70yb.pspnc (format 1). #%% The translation slightly changes the result, at the level of 2 microHa. #%%