# Fake H crystal. # Test tetragonal spacegroups ndtset 68 spgroup: 75 spgroup+ 1 #This is for spgroup 75 to 122 # wyckoff multiplicity 4 natom1 12 natom2 12 natom3 12 natom4 12 natom5 12 natom6 12 natom7 12 natom8 12 # wyckoff multiplicity 8 natom9 24 natom10 24 natom11 24 natom12 24 natom13 24 natom14 24 natom15 24 natom16 24 natom17 24 natom18 24 natom19 24 natom20 24 natom21 24 natom22 24 natom23 24 natom24 24 natom25 24 natom26 24 natom27 24 natom28 24 natom29 24 natom30 24 natom31 24 natom32 24 natom33 24 natom34 24 natom35 24 natom36 24 natom37 24 natom38 24 natom39 24 natom40 24 natom41 24 natom42 24 natom43 24 natom44 24 natom45 24 natom46 24 natom47 24 natom48 24 # wyckoff multiplicity 16 natom 48 # this is for spgroup 123 to 142 # 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 7 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 = #%% t27.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 #%% tetragonal space groups, from spgroup 75 to 142. #%%