mirror of https://github.com/abinit/abinit.git
120 lines
3.5 KiB
Plaintext
120 lines
3.5 KiB
Plaintext
# Fake H crystal.
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# Test tetragonal spacegroups
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ndtset 72
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spgroup1 99 spgroupma1 165
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spgroup2 99 spgroupma2 166
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spgroup3 99 spgroupma3 167
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spgroup4 100 spgroupma4 173
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spgroup5 100 spgroupma5 174
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spgroup6 100 spgroupma6 175
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spgroup7 101 spgroupma7 181
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spgroup8 101 spgroupma8 182
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spgroup9 101 spgroupma9 183
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spgroup10 102 spgroupma10 189
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spgroup11 102 spgroupma11 190
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spgroup12 102 spgroupma12 191
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spgroup13 103 spgroupma13 197
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spgroup14 103 spgroupma14 198
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spgroup15 103 spgroupma15 199
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spgroup16 104 spgroupma16 205
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spgroup17 104 spgroupma17 206
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spgroup18 104 spgroupma18 207
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spgroup19 105 spgroupma19 213
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spgroup20 105 spgroupma20 214
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spgroup21 105 spgroupma21 215
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spgroup22 106 spgroupma22 221
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spgroup23 106 spgroupma23 222
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spgroup24 106 spgroupma24 223
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spgroup25 107 spgroupma25 229
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spgroup26 107 spgroupma26 230
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spgroup27 107 spgroupma27 231
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spgroup28 108 spgroupma28 235
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spgroup29 108 spgroupma29 236
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spgroup30 108 spgroupma30 237
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spgroup31 109 spgroupma31 241
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spgroup32 109 spgroupma32 242
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spgroup33 109 spgroupma33 243
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spgroup34 110 spgroupma34 247
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spgroup35 110 spgroupma35 248
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spgroup36 110 spgroupma36 249
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spgroup37 111 spgroupma37 253
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spgroup38 111 spgroupma38 254
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spgroup39 111 spgroupma39 255
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spgroup40 112 spgroupma40 261
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spgroup41 112 spgroupma41 262
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spgroup42 112 spgroupma42 263
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spgroup43 113 spgroupma43 269
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spgroup44 113 spgroupma44 270
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spgroup45 113 spgroupma45 271
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spgroup46 114 spgroupma46 277
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spgroup47 114 spgroupma47 278
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spgroup48 114 spgroupma48 279
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spgroup49 115 spgroupma49 285
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spgroup50 115 spgroupma50 286
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spgroup51 115 spgroupma51 287
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spgroup52 116 spgroupma52 293
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spgroup53 116 spgroupma53 294
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spgroup54 116 spgroupma54 295
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spgroup55 117 spgroupma55 301
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spgroup56 117 spgroupma56 302
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spgroup57 117 spgroupma57 303
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spgroup58 118 spgroupma58 309
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spgroup59 118 spgroupma59 310
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spgroup60 118 spgroupma60 311
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spgroup61 119 spgroupma61 317
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spgroup62 119 spgroupma62 318
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spgroup63 119 spgroupma63 319
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spgroup64 120 spgroupma64 323
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spgroup65 120 spgroupma65 324
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spgroup66 120 spgroupma66 325
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spgroup67 121 spgroupma67 329
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spgroup68 121 spgroupma68 330
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spgroup69 121 spgroupma69 331
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spgroup70 122 spgroupma70 335
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spgroup71 122 spgroupma71 336
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spgroup72 122 spgroupma72 337
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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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acell 7 7 9
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angdeg 90 90 90
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ntypat 1
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znucl 1
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natrd 1
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natom 8
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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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#%% t25.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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#%% tetragonal space groups (part II : spgroup 99 to 122)
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#%%<END TEST_INFO>
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