mirror of https://github.com/abinit/abinit.git
104 lines
2.9 KiB
Plaintext
104 lines
2.9 KiB
Plaintext
# Fake H crystal.
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# Test tetragonal spacegroups
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ndtset 56
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spgroup1 123 spgroupma1 341
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spgroup2 123 spgroupma2 342
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spgroup3 123 spgroupma3 343
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spgroup4 123 spgroupma4 344
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spgroup5 123 spgroupma5 345
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spgroup6 123 spgroupma6 346
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spgroup7 123 spgroupma7 347
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spgroup8 124 spgroupma8 353
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spgroup9 124 spgroupma9 354
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spgroup10 124 spgroupma10 355
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spgroup11 124 spgroupma11 356
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spgroup12 124 spgroupma12 357
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spgroup13 124 spgroupma13 358
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spgroup14 124 spgroupma14 359
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spgroup15 125 spgroupma15 365
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spgroup16 125 spgroupma16 366
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spgroup17 125 spgroupma17 367
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spgroup18 125 spgroupma18 368
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spgroup19 125 spgroupma19 369
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spgroup20 125 spgroupma20 370
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spgroup21 125 spgroupma21 371
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spgroup22 126 spgroupma22 377
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spgroup23 126 spgroupma23 378
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spgroup24 126 spgroupma24 379
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spgroup25 126 spgroupma25 380
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spgroup26 126 spgroupma26 381
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spgroup27 126 spgroupma27 382
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spgroup28 126 spgroupma28 383
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spgroup29 127 spgroupma29 389
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spgroup30 127 spgroupma30 390
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spgroup31 127 spgroupma31 391
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spgroup32 127 spgroupma32 392
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spgroup33 127 spgroupma33 393
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spgroup34 127 spgroupma34 394
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spgroup35 127 spgroupma35 395
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spgroup36 128 spgroupma36 401
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spgroup37 128 spgroupma37 402
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spgroup38 128 spgroupma38 403
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spgroup39 128 spgroupma39 404
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spgroup40 128 spgroupma40 405
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spgroup41 128 spgroupma41 406
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spgroup42 128 spgroupma42 407
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spgroup43 129 spgroupma43 413
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spgroup44 129 spgroupma44 414
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spgroup45 129 spgroupma45 415
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spgroup46 129 spgroupma46 416
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spgroup47 129 spgroupma47 417
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spgroup48 129 spgroupma48 418
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spgroup49 129 spgroupma49 419
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spgroup50 130 spgroupma50 425
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spgroup51 130 spgroupma51 426
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spgroup52 130 spgroupma52 427
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spgroup53 130 spgroupma53 428
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spgroup54 130 spgroupma54 429
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spgroup55 130 spgroupma55 430
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spgroup56 130 spgroupma56 431
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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 16
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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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#%% t26.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 III : spgroup 123 to 130)
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#%%<END TEST_INFO>
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