# Fake H crystal. # Test hexagonal spacegroups ndtset 83 spgroup1 168 spgroupma1 111 natom1 6 spgroup2 169 spgroupma2 115 natom2 6 spgroup3 170 spgroupma3 119 natom3 6 spgroup4 171 spgroupma4 123 natom4 6 spgroup5 172 spgroupma5 127 natom5 6 spgroup6 173 spgroupma6 131 natom6 6 spgroup7 174 spgroupma7 135 natom7 6 spgroup8 175 spgroupma8 139 natom8 12 spgroup9 175 spgroupma9 140 natom9 12 spgroup10 175 spgroupma10 141 natom10 12 spgroup11 176 spgroupma11 145 natom11 12 spgroup12 176 spgroupma12 146 natom12 12 spgroup13 176 spgroupma13 147 natom13 12 spgroup14 177 spgroupma14 151 natom14 12 spgroup15 177 spgroupma15 152 natom15 12 spgroup16 177 spgroupma16 153 natom16 12 spgroup17 178 spgroupma17 157 natom17 12 spgroup18 178 spgroupma18 158 natom18 12 spgroup19 178 spgroupma19 159 natom19 12 spgroup20 179 spgroupma20 163 natom20 12 spgroup21 179 spgroupma21 164 natom21 12 spgroup22 179 spgroupma22 165 natom22 12 spgroup23 180 spgroupma23 169 natom23 12 spgroup24 180 spgroupma24 170 natom24 12 spgroup25 180 spgroupma25 171 natom25 12 spgroup26 181 spgroupma26 175 natom26 12 spgroup27 181 spgroupma27 176 natom27 12 spgroup28 181 spgroupma28 177 natom28 12 spgroup29 182 spgroupma29 181 natom29 12 spgroup30 182 spgroupma30 182 natom30 12 spgroup31 182 spgroupma31 183 natom31 12 spgroup32 183 spgroupma32 187 natom32 12 spgroup33 183 spgroupma33 188 natom33 12 spgroup34 183 spgroupma34 189 natom34 12 spgroup35 184 spgroupma35 193 natom35 12 spgroup36 184 spgroupma36 194 natom36 12 spgroup37 184 spgroupma37 195 natom37 12 spgroup38 185 spgroupma38 199 natom38 12 spgroup39 185 spgroupma39 200 natom39 12 spgroup40 185 spgroupma40 201 natom40 12 spgroup41 186 spgroupma41 205 natom41 12 spgroup42 186 spgroupma42 206 natom42 12 spgroup43 186 spgroupma43 207 natom43 12 spgroup44 187 spgroupma44 211 natom44 12 spgroup45 187 spgroupma45 212 natom45 12 spgroup46 187 spgroupma46 213 natom46 12 spgroup47 188 spgroupma47 217 natom47 12 spgroup48 188 spgroupma48 218 natom48 12 spgroup49 188 spgroupma49 219 natom49 12 spgroup50 189 spgroupma50 223 natom50 12 spgroup51 189 spgroupma51 224 natom51 12 spgroup52 189 spgroupma52 225 natom52 12 spgroup53 190 spgroupma53 229 natom53 12 spgroup54 190 spgroupma54 230 natom54 12 spgroup55 190 spgroupma55 231 natom55 12 spgroup56 191 spgroupma56 235 natom56 24 spgroup57 191 spgroupma57 236 natom57 24 spgroup58 191 spgroupma58 237 natom58 24 spgroup59 191 spgroupma59 238 natom59 24 spgroup60 191 spgroupma60 239 natom60 24 spgroup61 191 spgroupma61 240 natom61 24 spgroup62 191 spgroupma62 241 natom62 24 spgroup63 192 spgroupma63 245 natom63 24 spgroup64 192 spgroupma64 246 natom64 24 spgroup65 192 spgroupma65 247 natom65 24 spgroup66 192 spgroupma66 248 natom66 24 spgroup67 192 spgroupma67 249 natom67 24 spgroup68 192 spgroupma68 250 natom68 24 spgroup69 192 spgroupma69 251 natom69 24 spgroup70 193 spgroupma70 255 natom70 24 spgroup71 193 spgroupma71 256 natom71 24 spgroup72 193 spgroupma72 257 natom72 24 spgroup73 193 spgroupma73 258 natom73 24 spgroup74 193 spgroupma74 259 natom74 24 spgroup75 193 spgroupma75 260 natom75 24 spgroup76 193 spgroupma76 261 natom76 24 spgroup77 194 spgroupma77 265 natom77 24 spgroup78 194 spgroupma78 266 natom78 24 spgroup79 194 spgroupma79 267 natom79 24 spgroup80 194 spgroupma80 268 natom80 24 spgroup81 194 spgroupma81 269 natom81 24 spgroup82 194 spgroupma82 270 natom82 24 spgroup83 194 spgroupma83 271 natom83 24 #This is for hP Bravais lattice acell 8 8 9 angdeg 90 90 120 # 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 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 = #%% 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 : magnetic groups, Shubnikov type III #%% Test the generation and recognition of the #%% hexagonal sub system (spgroup 168 to 194) #%%