# Fake H crystal. # Test cubic spacegroups ndtset 36 spgroup: 195 spgroup+ 1 #This is for spgroup 195 to 199 #wyckoff multiplicity 12 natom1 12 natom2 12 natom3 12 natom4 12 natom5 12 #wyckoff multiplicity 24 natom 24 # this is for spgroup 200 to 220 #This is for spgroup 221 to 230 #wyckoff multiplicity 48 natom27 48 natom28 48 natom29 48 natom30 48 natom31 48 natom32 48 natom33 48 natom34 48 natom35 48 natom36 48 # Common data prtvol -1 # stop in abinit (main program), before call driver. brvltt -1 # important to reduce the conventional cell to primitive, # and allow the recognition of space group acell 8 8 8 ntypat 1 znucl 1 natrd 1 xred 0.17 0.15 0.11 typat *1 ecut 1 kptopt 0 nkpt 1 nline 1 nstep 1 toldfe 1.0d-6 pp_dirpath "$ABI_PSPDIR" pseudos "01h.bare" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t29.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% H based fake crystals. #%% Test the generation and recognition of the #%% cubic space groups, from spgroup 195 to 230. #%%