# Mo surface 5 layers of 2 atoms + 3 of vacuum ; surface cell is two primitive # surface cells ; 1 special points. acell 2*8.52 24.16 diemac 1.0d0 diemix 0.125d0 ecut 5.5 enunit 2 ionmov 0 kptopt 0 nkpt 1 kpt 1 1 1 kptnrm 4 natom 10 nband 36 nline 3 nstep 2 nsym 16 ntypat 1 occopt 4 ortalg -2 prtvol 10 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 xred 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.0 0.125 0.0 0.5 0.125 0.0 0.0 0.25 0.5 0.5 0.25 0.5 0.0 -0.125 0.0 0.5 -0.125 0.0 0.0 -0.25 0.5 0.5 -0.25 tnons 48*0.0d0 tolmxf 5.0d-5 toldff 1.0d-5 tsmear 0.040 typat 10*1 wtk 1.0 znucl 42.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/42mo.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t41.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC, CML #%% authors = Unknown #%% description = #%% Mo surface, with 10 atom per cell. Not very large, but the #%% number of bands make it a medium-size problem : 36 bands. #%%