mirror of https://github.com/abinit/abinit.git
103 lines
2.9 KiB
Plaintext
103 lines
2.9 KiB
Plaintext
# Fake H crystal.
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# Test orthorhombic spacegroups
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ndtset 56
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spgroup1 63 spgroupma1 459
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spgroup2 63 spgroupma2 460
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spgroup3 63 spgroupma3 461
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spgroup4 63 spgroupma4 462
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spgroup5 63 spgroupma5 463
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spgroup6 63 spgroupma6 464
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spgroup7 63 spgroupma7 465
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spgroup8 64 spgroupma8 471
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spgroup9 64 spgroupma9 472
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spgroup10 64 spgroupma10 473
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spgroup11 64 spgroupma11 474
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spgroup12 64 spgroupma12 475
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spgroup13 64 spgroupma13 476
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spgroup14 64 spgroupma14 477
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spgroup15 65 spgroupma15 483
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spgroup16 65 spgroupma16 484
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spgroup17 65 spgroupma17 485
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spgroup18 65 spgroupma18 486
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spgroup19 65 spgroupma19 487
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spgroup20 66 spgroupma20 493
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spgroup21 66 spgroupma21 494
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spgroup22 66 spgroupma22 495
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spgroup23 66 spgroupma23 496
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spgroup24 66 spgroupma24 497
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spgroup25 67 spgroupma25 503
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spgroup26 67 spgroupma26 504
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spgroup27 67 spgroupma27 505
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spgroup28 67 spgroupma28 506
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spgroup29 67 spgroupma29 507
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spgroup30 68 spgroupma30 513
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spgroup31 68 spgroupma31 514
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spgroup32 68 spgroupma32 515
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spgroup33 68 spgroupma33 516
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spgroup34 68 spgroupma34 517
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spgroup35 69 spgroupma35 523
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spgroup36 69 spgroupma36 524
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spgroup37 69 spgroupma37 525
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spgroup38 70 spgroupma38 529
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spgroup39 70 spgroupma39 530
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spgroup40 70 spgroupma40 531
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spgroup41 71 spgroupma41 535
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spgroup42 71 spgroupma42 536
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spgroup43 71 spgroupma43 537
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spgroup44 72 spgroupma44 541
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spgroup45 72 spgroupma45 542
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spgroup46 72 spgroupma46 543
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spgroup47 72 spgroupma47 544
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spgroup48 72 spgroupma48 545
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spgroup49 73 spgroupma49 550
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spgroup50 73 spgroupma50 551
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spgroup51 73 spgroupma51 552
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spgroup52 74 spgroupma52 556
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spgroup53 74 spgroupma53 557
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spgroup54 74 spgroupma54 558
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spgroup55 74 spgroupma55 559
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spgroup56 74 spgroupma56 560
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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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natom 8
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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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#%% t23.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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#%% orthorhombic space groups (part III : spgroup 63 to 74)
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#%%<END TEST_INFO>
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