#Mo surface 5 layers + 3 of vacuum ; 4 special points (actually, only 3 are needed) acell 2*6.04 24.16 densty 1.2 ecut 3.5 enunit 2 intxc 1 iprcel 45 localrdwf 1 kptopt 0 nkpt 4 kpt 1 1 2 3 3 2 1 3 2 3 1 2 kptnrm 8 wtk 1 1 1 1 natom 5 nband 20 nline 4 nstep 4 nsym 8 ntypat 1 occopt 4 paral_kgb 0 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 timopt 2 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] #%% [paral_info] #%% nprocs_to_test = 1, 2, 4 #%% max_nprocs = 4 #%% [NCPU_1] #%% files_to_test = t03_MPI1.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [NCPU_2] #%% files_to_test = t03_MPI2.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [NCPU_4] #%% files_to_test = t03_MPI4.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Molybdenum slab (5 atoms+3 vacuum), with ixc=1. 4 k-points, in core. #%% Use iprcel=45 for SCF cycle. #%%