mirror of https://github.com/abinit/abinit.git
133 lines
5.1 KiB
Plaintext
133 lines
5.1 KiB
Plaintext
# Fake H crystal.
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# Test hexagonal spacegroups
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ndtset 83
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spgroup1 168 spgroupma1 111 natom1 6
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spgroup2 169 spgroupma2 115 natom2 6
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spgroup3 170 spgroupma3 119 natom3 6
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spgroup4 171 spgroupma4 123 natom4 6
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spgroup5 172 spgroupma5 127 natom5 6
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spgroup6 173 spgroupma6 131 natom6 6
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spgroup7 174 spgroupma7 135 natom7 6
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spgroup8 175 spgroupma8 139 natom8 12
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spgroup9 175 spgroupma9 140 natom9 12
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spgroup10 175 spgroupma10 141 natom10 12
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spgroup11 176 spgroupma11 145 natom11 12
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spgroup12 176 spgroupma12 146 natom12 12
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spgroup13 176 spgroupma13 147 natom13 12
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spgroup14 177 spgroupma14 151 natom14 12
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spgroup15 177 spgroupma15 152 natom15 12
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spgroup16 177 spgroupma16 153 natom16 12
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spgroup17 178 spgroupma17 157 natom17 12
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spgroup18 178 spgroupma18 158 natom18 12
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spgroup19 178 spgroupma19 159 natom19 12
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spgroup20 179 spgroupma20 163 natom20 12
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spgroup21 179 spgroupma21 164 natom21 12
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spgroup22 179 spgroupma22 165 natom22 12
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spgroup23 180 spgroupma23 169 natom23 12
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spgroup24 180 spgroupma24 170 natom24 12
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spgroup25 180 spgroupma25 171 natom25 12
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spgroup26 181 spgroupma26 175 natom26 12
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spgroup27 181 spgroupma27 176 natom27 12
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spgroup28 181 spgroupma28 177 natom28 12
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spgroup29 182 spgroupma29 181 natom29 12
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spgroup30 182 spgroupma30 182 natom30 12
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spgroup31 182 spgroupma31 183 natom31 12
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spgroup32 183 spgroupma32 187 natom32 12
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spgroup33 183 spgroupma33 188 natom33 12
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spgroup34 183 spgroupma34 189 natom34 12
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spgroup35 184 spgroupma35 193 natom35 12
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spgroup36 184 spgroupma36 194 natom36 12
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spgroup37 184 spgroupma37 195 natom37 12
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spgroup38 185 spgroupma38 199 natom38 12
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spgroup39 185 spgroupma39 200 natom39 12
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spgroup40 185 spgroupma40 201 natom40 12
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spgroup41 186 spgroupma41 205 natom41 12
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spgroup42 186 spgroupma42 206 natom42 12
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spgroup43 186 spgroupma43 207 natom43 12
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spgroup44 187 spgroupma44 211 natom44 12
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spgroup45 187 spgroupma45 212 natom45 12
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spgroup46 187 spgroupma46 213 natom46 12
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spgroup47 188 spgroupma47 217 natom47 12
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spgroup48 188 spgroupma48 218 natom48 12
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spgroup49 188 spgroupma49 219 natom49 12
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spgroup50 189 spgroupma50 223 natom50 12
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spgroup51 189 spgroupma51 224 natom51 12
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spgroup52 189 spgroupma52 225 natom52 12
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spgroup53 190 spgroupma53 229 natom53 12
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spgroup54 190 spgroupma54 230 natom54 12
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spgroup55 190 spgroupma55 231 natom55 12
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spgroup56 191 spgroupma56 235 natom56 24
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spgroup57 191 spgroupma57 236 natom57 24
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spgroup58 191 spgroupma58 237 natom58 24
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spgroup59 191 spgroupma59 238 natom59 24
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spgroup60 191 spgroupma60 239 natom60 24
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spgroup61 191 spgroupma61 240 natom61 24
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spgroup62 191 spgroupma62 241 natom62 24
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spgroup63 192 spgroupma63 245 natom63 24
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spgroup64 192 spgroupma64 246 natom64 24
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spgroup65 192 spgroupma65 247 natom65 24
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spgroup66 192 spgroupma66 248 natom66 24
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spgroup67 192 spgroupma67 249 natom67 24
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spgroup68 192 spgroupma68 250 natom68 24
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spgroup69 192 spgroupma69 251 natom69 24
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spgroup70 193 spgroupma70 255 natom70 24
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spgroup71 193 spgroupma71 256 natom71 24
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spgroup72 193 spgroupma72 257 natom72 24
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spgroup73 193 spgroupma73 258 natom73 24
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spgroup74 193 spgroupma74 259 natom74 24
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spgroup75 193 spgroupma75 260 natom75 24
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spgroup76 193 spgroupma76 261 natom76 24
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spgroup77 194 spgroupma77 265 natom77 24
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spgroup78 194 spgroupma78 266 natom78 24
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spgroup79 194 spgroupma79 267 natom79 24
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spgroup80 194 spgroupma80 268 natom80 24
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spgroup81 194 spgroupma81 269 natom81 24
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spgroup82 194 spgroupma82 270 natom82 24
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spgroup83 194 spgroupma83 271 natom83 24
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#This is for hP Bravais lattice
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acell 8 8 9
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angdeg 90 90 120
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# Common data
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prtvol -1 # stop in abinit (main program), before call driver.
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brvltt -1 # important to reduce the conventional cell to primitive,
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# and allow the recognition of space group
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ntypat 1
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znucl 1
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natrd 1
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xred 0.17 0.15 0.11
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nsppol 2
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spinat 0.0 0.0 1.0
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occopt 7
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typat 1
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ecut 1
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kptopt 0
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nkpt 1
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nline 1
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nstep 1
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toldfe 1.0d-6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "01h.bare"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t29.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% H based fake crystals : magnetic groups, Shubnikov type III
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#%% Test the generation and recognition of the
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#%% hexagonal sub system (spgroup 168 to 194)
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#%%<END TEST_INFO>
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