# Fake H crystal. # Test cubic spacegroups ndtset 26 spgroup1 195 spgroupma1 3 natom1 24 spgroup2 196 spgroupma2 6 natom2 24 spgroup3 198 spgroupma3 11 natom3 24 spgroup4 200 spgroupma4 17 natom4 48 spgroup5 201 spgroupma5 21 natom5 48 spgroup6 202 spgroupma6 25 natom6 48 spgroup7 203 spgroupma7 29 natom7 48 spgroup8 205 spgroupma8 36 natom8 48 spgroup9 207 spgroupma9 43 natom9 48 spgroup10 208 spgroupma10 47 natom10 48 spgroup11 209 spgroupma11 51 natom11 48 spgroup12 210 spgroupma12 55 natom12 48 spgroup13 212 spgroupma13 62 natom13 48 spgroup14 213 spgroupma14 66 natom14 48 spgroup15 215 spgroupma15 73 natom15 48 spgroup16 216 spgroupma16 77 natom16 48 spgroup17 218 spgroupma17 84 natom17 48 spgroup18 219 spgroupma18 88 natom18 48 spgroup19 221 spgroupma19 97 natom19 96 spgroup20 222 spgroupma20 103 natom20 96 spgroup21 223 spgroupma21 109 natom21 96 spgroup22 224 spgroupma22 115 natom22 96 spgroup23 225 spgroupma23 121 natom23 96 spgroup24 226 spgroupma24 127 natom24 96 spgroup25 227 spgroupma25 133 natom25 96 spgroup26 228 spgroupma26 139 natom26 96 # 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 spinat 0.0 0.0 1.0 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 = #%% t39.abo, 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 : magnetic groups, Shubnikov type IV #%% Test the generation and recognition of the cubic space groups #%% topics = crystal #%%