# HBe molecule, spin-polarized, determination of forces builtintest 3 acell 12 10 10 diemac 1.0d0 diemix 0.333333333333d0 ecut 4.5 enunit 2 kptopt 0 kpt 3*0.0d0 natom 2 nband 4 2 ngfft 24 20 20 nkpt 1 nline 5 nsppol 2 nstep 15 ntypat 2 occ 1 1 1 0 1 1 occopt 2 prtvol 1 rprim 1 0 0 0 1 0 0 0 1 tolwfr 1.0d-16 typat 1 2 xcart -1.50 0 0 1.50 0 0 wtk 1 znucl 1.0 4.0 pp_dirpath "$ABI_PSPDIR/PseudosGTH_pwteter" pseudos "01h.pspgth, 04be.pspgth" #%% #%% [setup] #%% no_check = yes #%% executable = abinit #%% [files] #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% description = HBe molecule, spin-polarized, determination of forces #%%