mirror of https://github.com/abinit/abinit.git
132 lines
3.9 KiB
Plaintext
132 lines
3.9 KiB
Plaintext
# Fake H crystal.
|
|
# Test tetragonal spacegroups
|
|
|
|
ndtset 84
|
|
|
|
spgroup1 131 spgroupma1 437
|
|
spgroup2 131 spgroupma2 438
|
|
spgroup3 131 spgroupma3 439
|
|
spgroup4 131 spgroupma4 440
|
|
spgroup5 131 spgroupma5 441
|
|
spgroup6 131 spgroupma6 442
|
|
spgroup7 131 spgroupma7 443
|
|
spgroup8 132 spgroupma8 449
|
|
spgroup9 132 spgroupma9 450
|
|
spgroup10 132 spgroupma10 451
|
|
spgroup11 132 spgroupma11 452
|
|
spgroup12 132 spgroupma12 453
|
|
spgroup13 132 spgroupma13 454
|
|
spgroup14 132 spgroupma14 455
|
|
spgroup15 133 spgroupma15 461
|
|
spgroup16 133 spgroupma16 462
|
|
spgroup17 133 spgroupma17 463
|
|
spgroup18 133 spgroupma18 464
|
|
spgroup19 133 spgroupma19 465
|
|
spgroup20 133 spgroupma20 466
|
|
spgroup21 133 spgroupma21 467
|
|
spgroup22 134 spgroupma22 473
|
|
spgroup23 134 spgroupma23 474
|
|
spgroup24 134 spgroupma24 475
|
|
spgroup25 134 spgroupma25 476
|
|
spgroup26 134 spgroupma26 477
|
|
spgroup27 134 spgroupma27 478
|
|
spgroup28 134 spgroupma28 479
|
|
spgroup29 135 spgroupma29 485
|
|
spgroup30 135 spgroupma30 486
|
|
spgroup31 135 spgroupma31 487
|
|
spgroup32 135 spgroupma32 488
|
|
spgroup33 135 spgroupma33 489
|
|
spgroup34 135 spgroupma34 490
|
|
spgroup35 135 spgroupma35 491
|
|
spgroup36 136 spgroupma36 497
|
|
spgroup37 136 spgroupma37 498
|
|
spgroup38 136 spgroupma38 499
|
|
spgroup39 136 spgroupma39 500
|
|
spgroup40 136 spgroupma40 501
|
|
spgroup41 136 spgroupma41 502
|
|
spgroup42 136 spgroupma42 503
|
|
spgroup43 137 spgroupma43 509
|
|
spgroup44 137 spgroupma44 510
|
|
spgroup45 137 spgroupma45 511
|
|
spgroup46 137 spgroupma46 512
|
|
spgroup47 137 spgroupma47 513
|
|
spgroup48 137 spgroupma48 514
|
|
spgroup49 137 spgroupma49 515
|
|
spgroup50 138 spgroupma50 521
|
|
spgroup51 138 spgroupma51 522
|
|
spgroup52 138 spgroupma52 523
|
|
spgroup53 138 spgroupma53 524
|
|
spgroup54 138 spgroupma54 525
|
|
spgroup55 138 spgroupma55 526
|
|
spgroup56 138 spgroupma56 527
|
|
spgroup57 139 spgroupma57 533
|
|
spgroup58 139 spgroupma58 534
|
|
spgroup59 139 spgroupma59 535
|
|
spgroup60 139 spgroupma60 536
|
|
spgroup61 139 spgroupma61 537
|
|
spgroup62 139 spgroupma62 538
|
|
spgroup63 139 spgroupma63 539
|
|
spgroup64 140 spgroupma64 543
|
|
spgroup65 140 spgroupma65 544
|
|
spgroup66 140 spgroupma66 545
|
|
spgroup67 140 spgroupma67 546
|
|
spgroup68 140 spgroupma68 547
|
|
spgroup69 140 spgroupma69 548
|
|
spgroup70 140 spgroupma70 549
|
|
spgroup71 141 spgroupma71 553
|
|
spgroup72 141 spgroupma72 554
|
|
spgroup73 141 spgroupma73 555
|
|
spgroup74 141 spgroupma74 556
|
|
spgroup75 141 spgroupma75 557
|
|
spgroup76 141 spgroupma76 558
|
|
spgroup77 141 spgroupma77 559
|
|
spgroup78 142 spgroupma78 563
|
|
spgroup79 142 spgroupma79 564
|
|
spgroup80 142 spgroupma80 565
|
|
spgroup81 142 spgroupma81 566
|
|
spgroup82 142 spgroupma82 567
|
|
spgroup83 142 spgroupma83 568
|
|
spgroup84 142 spgroupma84 569
|
|
|
|
# Common data
|
|
prtvol -1 # stop in abinit (main program), before call driver.
|
|
brvltt -1 # important to reduce the conventional cell to primitive,
|
|
# and allow the recognition of space group
|
|
acell 7 7 9
|
|
angdeg 90 90 90
|
|
ntypat 1
|
|
znucl 1
|
|
natrd 1
|
|
natom 16
|
|
xred 0.17 0.15 0.11
|
|
nsppol 2
|
|
spinat 0.0 0.0 1.0
|
|
occopt 7
|
|
typat 1
|
|
ecut 1
|
|
kptopt 0
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
toldfe 1.0d-6
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "01h.bare"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t27.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = Unknown
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% H based fake crystals : magnetic groups, Shubnikov type III
|
|
#%% Test the generation and recognition of the
|
|
#%% tetragonal space groups (part IV : spgroup 131 to 142)
|
|
#%%<END TEST_INFO>
|