# Hydrogen diatomic molecule for built-in tests--broyden minimization builtintest 1 acell 12 10 10 diemac 1.0d0 diemix 0.5d0 ecut 4.5 ionmov 2 densfor_pred 1 istatr 99 kptopt 0 kpt 3*0.25 natom 2 nband 1 nkpt 1 nline 3 nstep 7 nsym 8 ntime 5 ntypat 1 occ 2 occopt 0 prtvol 10 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 tnons 24*0 toldff 5.0d-6 tolmxf 5.0d-5 typat 2*1 wtk 1 xcart -0.385 0 0 0.385 0 0 Angstrom znucl 1.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.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 = H2 molecule, determination of the H-H distance by the Broyden algorithm. #%% Very quick built-in test, to check that ABINIT is working. #%%