# Fake H crystal. # Test triclinic and monoclinic spacegroups ndtset 15 spgroup: 1 spgroup+ 1 angdeg1 70 80 85 ! triclinic angdeg2 70 80 85 ! triclinic angdeg 90 80 90 ! the others are monoclinic # wyckoff multiplicity 1 natom1 3 # wyckoff multiplicity 2 natom2 6 natom3 6 natom4 6 natom5 6 natom6 6 natom7 6 natom8 6 natom9 6 # wyckoff multiplicity 4 natom10 12 natom11 12 natom12 12 natom13 12 natom14 12 natom15 12 # 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 ntypat 1 znucl 1 xred 0.17 0.15 0.11 0.734 0.467 0.66 0.44 0.824 0.31415 natrd 3 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 = #%% t25.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 #%% triclinic and monoclinic space groups, from spgroup 1 to 15. #%%