# Fake H crystal. # Test orthorhombic spacegroups ndtset 59 spgroup: 16 spgroup+ 1 #This is for spgroup 16 to 46 #wyckoff multiplicity 4 natom1 12 natom2 12 natom3 12 natom4 12 natom5 12 natom6 12 natom7 12 natom8 12 natom9 12 natom10 12 natom11 12 natom12 12 natom13 12 natom14 12 natom15 12 natom16 12 natom17 12 natom18 12 natom19 12 natom20 12 natom21 12 natom22 12 natom23 12 natom24 12 natom25 12 natom26 12 natom27 12 natom28 12 natom29 12 natom30 12 natom31 12 #wyckoff multiplicity 8 natom 24 # this is for spgroup 47 to 74 # 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 7 8 9 angdeg 90 90 90 ntypat 1 znucl 1 natrd 3 xred 0.17 0.15 0.11 0.734 0.467 0.66 0.44 0.824 0.31415 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 = #%% t26.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 #%% orthorhombic space groups, from spgroup 16 to 74. #%%