# Hydrogen diatomic molecule for tests--static force acell 15 10 10 diemac 1.0d0 diemix 0.333333333333d0 ecut 5 enunit 2 intxc 1 kptopt 0 kpt 3*0 natom 2 nband 1 ngfft 72 48 48 nkpt 1 nstep 20 nsym 1 ntime 5 ntypat 1 occ 2 occopt 0 prtvol 10 rprim 1 0 0 0 1 0 0 0 1 timopt -1 tolmxf 1.d-08 # (too small; only for test) tolwfr 1.0d-14 typat 2*1 wtk 1 xcart -.715 0 0 .715 0 0 znucl 1.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t02.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% references = #%% keywords = #%% description = H2 diatomic molecule, static, to check accurate forces. #%%