# # Lead crystal # # Simulation parameters ecut 30.0 acell 10.0 10.0 10.0 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 # K-points ngkpt 12 12 12 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 occopt 7 tsmear 0.01 # System description ntypat 1 znucl 82 natom 1 typat 1 xred 0.000 0.000 0.000 nband 4 # SCF procedure nstep 10 tolvrs 1.0d-10 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/82pb.4.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = tbasepar_1.out, tolnlines=0, tolabs=0.0, tolrel=0.0 #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = NC #%% description = Lead crystal. Parallelism over k-points #%%