# 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" pseudos "PseudosGTH_pwteter/01h.pspgth, PseudosGTH_pwteter/04be.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t00.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC #%% description = HBe molecule, spin-polarized, determination of forces #%% Very quick built-in test, to check that ABINIT is working. #%%