ecut 3 # may need to increase this to get portable results # slightly displace first atom from equilibrium xcart 0.1002 0 0.05 2.5 2.5 2.5 chksymbreak 0 # this turns on the use of delocalized internals for geometry relaxation # Broyden algorithm on top ionmov 10 tolmxf 1.e-6 ntime 2 natom 2 typat 1 1 ntypat 1 znucl 14 toldfe 1.e-6 acell 3*10 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t23.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 63 #%% [extra_info] #%% authors = MJ. Verstraete #%% keywords = #%% description = #%% Delocalized internals test. Si diamond bulk with displaced atom #%% Unconverged in all variables #%%