# Mo surface 5 layers + 3 of vacuum ; 3 special points acell 2*6.04 24.16 diecut 1.0 ecut 3.5 enunit 2 intxc 1 iprcel 45 irdwfk 0 nkpt 3 kptopt 0 kpt 1 1 2 3 3 2 1 3 2 kptnrm 8 wtk 1 1 2 natom 5 nband 20 nline 4 nstep 40 nsym 8 ntypat 1 occopt 4 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 tnons 24*0.0d0 toldff 5.0d-5 tsmear 0.04 typat 5*1 xred 0.0 0.0 0.001 0.5 0.5 0.125 0.0 0.0 0.25 0.5 0.5 -0.125 0.0 0.0 -0.25 znucl 42.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/42mo.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t57.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 3 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Again Molybdenum slab, with ixc=1. 3 k-points. #%% 20 bands. Use iprcel=45 for SCF cycle. #%% toldff=5.0d-5 is reached in only 8 cycles. #%% With iscf=5, it is reached in 10 cycles. #%%