mirror of https://github.com/abinit/abinit.git
122 lines
4.5 KiB
Plaintext
122 lines
4.5 KiB
Plaintext
# Fake H crystal.
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# Test orthorhombic spacegroups
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ndtset 75
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spgroup1 38 spgroupma1 192 natom1 8
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spgroup2 38 spgroupma2 193 natom2 8
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spgroup3 38 spgroupma3 194 natom3 8
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spgroup4 39 spgroupma4 200 natom4 8
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spgroup5 39 spgroupma5 201 natom5 8
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spgroup6 39 spgroupma6 202 natom6 8
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spgroup7 40 spgroupma7 208 natom7 8
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spgroup8 40 spgroupma8 209 natom8 8
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spgroup9 40 spgroupma9 210 natom9 8
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spgroup10 41 spgroupma10 216 natom10 8
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spgroup11 41 spgroupma11 217 natom11 8
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spgroup12 41 spgroupma12 218 natom12 8
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spgroup13 42 spgroupma13 223 natom13 8
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spgroup14 43 spgroupma14 228 natom14 8
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spgroup15 44 spgroupma15 233 natom15 8
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spgroup16 44 spgroupma16 234 natom16 8
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spgroup17 45 spgroupma17 239 natom17 8
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spgroup18 45 spgroupma18 240 natom18 8
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spgroup19 46 spgroupma19 246 natom19 8
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spgroup20 46 spgroupma20 247 natom20 8
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spgroup21 46 spgroupma21 248 natom21 8
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spgroup22 47 spgroupma22 254 natom22 16
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spgroup23 47 spgroupma23 255 natom23 16
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spgroup24 47 spgroupma24 256 natom24 16
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spgroup25 48 spgroupma25 262 natom25 16
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spgroup26 48 spgroupma26 263 natom26 16
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spgroup27 48 spgroupma27 264 natom27 16
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spgroup28 49 spgroupma28 272 natom28 16
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spgroup29 49 spgroupma29 273 natom29 16
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spgroup30 49 spgroupma30 274 natom30 16
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spgroup31 49 spgroupma31 275 natom31 16
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spgroup32 49 spgroupma32 276 natom32 16
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spgroup33 50 spgroupma33 284 natom33 16
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spgroup34 50 spgroupma34 285 natom34 16
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spgroup35 50 spgroupma35 286 natom35 16
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spgroup36 50 spgroupma36 287 natom36 16
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spgroup37 50 spgroupma37 288 natom37 16
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spgroup38 51 spgroupma38 298 natom38 16
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spgroup39 51 spgroupma39 299 natom39 16
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spgroup40 51 spgroupma40 300 natom40 16
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spgroup41 51 spgroupma41 301 natom41 16
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spgroup42 51 spgroupma42 302 natom42 16
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spgroup43 51 spgroupma43 303 natom43 16
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spgroup44 51 spgroupma44 304 natom44 16
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spgroup45 52 spgroupma45 314 natom45 16
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spgroup46 52 spgroupma46 315 natom46 16
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spgroup47 52 spgroupma47 316 natom47 16
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spgroup48 52 spgroupma48 317 natom48 16
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spgroup49 52 spgroupma49 318 natom49 16
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spgroup50 52 spgroupma50 319 natom50 16
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spgroup51 52 spgroupma51 320 natom51 16
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spgroup52 53 spgroupma52 330 natom52 16
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spgroup53 53 spgroupma53 331 natom53 16
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spgroup54 53 spgroupma54 332 natom54 16
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spgroup55 53 spgroupma55 333 natom55 16
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spgroup56 53 spgroupma56 334 natom56 16
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spgroup57 53 spgroupma57 335 natom57 16
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spgroup58 53 spgroupma58 336 natom58 16
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spgroup59 54 spgroupma59 346 natom59 16
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spgroup60 54 spgroupma60 347 natom60 16
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spgroup61 54 spgroupma61 348 natom61 16
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spgroup62 54 spgroupma62 349 natom62 16
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spgroup63 54 spgroupma63 350 natom63 16
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spgroup64 54 spgroupma64 351 natom64 16
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spgroup65 54 spgroupma65 352 natom65 16
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spgroup66 55 spgroupma66 360 natom66 16
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spgroup67 55 spgroupma67 361 natom67 16
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spgroup68 55 spgroupma68 362 natom68 16
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spgroup69 55 spgroupma69 363 natom69 16
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spgroup70 55 spgroupma70 364 natom70 16
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spgroup71 56 spgroupma71 372 natom71 16
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spgroup72 56 spgroupma72 373 natom72 16
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spgroup73 56 spgroupma73 374 natom73 16
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spgroup74 56 spgroupma74 375 natom74 16
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spgroup75 56 spgroupma75 376 natom75 16
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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 8 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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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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#%% t34.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 IV
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#%% Test the generation and recognition of the
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#%% orthorhombic space groups (part II)
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#%%<END TEST_INFO>
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