mirror of https://github.com/abinit/abinit.git
132 lines
5.1 KiB
Plaintext
132 lines
5.1 KiB
Plaintext
# Fake H crystal.
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# Test tetragonal spacegroups
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ndtset 86
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spgroup1 75 spgroupma1 4 natom1 8
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spgroup2 75 spgroupma2 5 natom2 8
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spgroup3 75 spgroupma3 6 natom3 8
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spgroup4 76 spgroupma4 10 natom4 8
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spgroup5 76 spgroupma5 11 natom5 8
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spgroup6 76 spgroupma6 12 natom6 8
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spgroup7 77 spgroupma7 16 natom7 8
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spgroup8 77 spgroupma8 17 natom8 8
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spgroup9 77 spgroupma9 18 natom9 8
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spgroup10 78 spgroupma10 22 natom10 8
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spgroup11 78 spgroupma11 23 natom11 8
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spgroup12 78 spgroupma12 24 natom12 8
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spgroup13 79 spgroupma13 28 natom13 8
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spgroup14 80 spgroupma14 32 natom14 8
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spgroup15 81 spgroupma15 36 natom15 8
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spgroup16 81 spgroupma16 37 natom16 8
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spgroup17 81 spgroupma17 38 natom17 8
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spgroup18 82 spgroupma18 42 natom18 8
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spgroup19 83 spgroupma19 48 natom19 16
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spgroup20 83 spgroupma20 49 natom20 16
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spgroup21 83 spgroupma21 50 natom21 16
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spgroup22 84 spgroupma22 56 natom22 16
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spgroup23 84 spgroupma23 57 natom23 16
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spgroup24 84 spgroupma24 58 natom24 16
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spgroup25 85 spgroupma25 64 natom25 16
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spgroup26 85 spgroupma26 65 natom26 16
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spgroup27 85 spgroupma27 66 natom27 16
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spgroup28 86 spgroupma28 72 natom28 16
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spgroup29 86 spgroupma29 73 natom29 16
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spgroup30 86 spgroupma30 74 natom30 16
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spgroup31 87 spgroupma31 80 natom31 16
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spgroup32 88 spgroupma32 86 natom32 16
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spgroup33 89 spgroupma33 92 natom33 16
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spgroup34 89 spgroupma34 93 natom34 16
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spgroup35 89 spgroupma35 94 natom35 16
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spgroup36 90 spgroupma36 100 natom36 16
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spgroup37 90 spgroupma37 101 natom37 16
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spgroup38 90 spgroupma38 102 natom38 16
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spgroup39 91 spgroupma39 108 natom39 16
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spgroup40 91 spgroupma40 109 natom40 16
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spgroup41 91 spgroupma41 110 natom41 16
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spgroup42 92 spgroupma42 116 natom42 16
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spgroup43 92 spgroupma43 117 natom43 16
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spgroup44 92 spgroupma44 118 natom44 16
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spgroup45 93 spgroupma45 124 natom45 16
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spgroup46 93 spgroupma46 125 natom46 16
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spgroup47 93 spgroupma47 126 natom47 16
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spgroup48 94 spgroupma48 132 natom48 16
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spgroup49 94 spgroupma49 133 natom49 16
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spgroup50 94 spgroupma50 134 natom50 16
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spgroup51 95 spgroupma51 140 natom51 16
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spgroup52 95 spgroupma52 141 natom52 16
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spgroup53 95 spgroupma53 142 natom53 16
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spgroup54 96 spgroupma54 148 natom54 16
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spgroup55 96 spgroupma55 149 natom55 16
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spgroup56 96 spgroupma56 150 natom56 16
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spgroup57 97 spgroupma57 156 natom57 16
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spgroup58 98 spgroupma58 162 natom58 16
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spgroup59 99 spgroupma59 168 natom59 16
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spgroup60 99 spgroupma60 169 natom60 16
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spgroup61 99 spgroupma61 170 natom61 16
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spgroup62 100 spgroupma62 176 natom62 16
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spgroup63 100 spgroupma63 177 natom63 16
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spgroup64 100 spgroupma64 178 natom64 16
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spgroup65 101 spgroupma65 184 natom65 16
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spgroup66 101 spgroupma66 185 natom66 16
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spgroup67 101 spgroupma67 186 natom67 16
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spgroup68 102 spgroupma68 192 natom68 16
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spgroup69 102 spgroupma69 193 natom69 16
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spgroup70 102 spgroupma70 194 natom70 16
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spgroup71 103 spgroupma71 200 natom71 16
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spgroup72 103 spgroupma72 201 natom72 16
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spgroup73 103 spgroupma73 202 natom73 16
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spgroup74 104 spgroupma74 208 natom74 16
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spgroup75 104 spgroupma75 209 natom75 16
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spgroup76 104 spgroupma76 210 natom76 16
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spgroup77 105 spgroupma77 216 natom77 16
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spgroup78 105 spgroupma78 217 natom78 16
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spgroup79 105 spgroupma79 218 natom79 16
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spgroup80 106 spgroupma80 224 natom80 16
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spgroup81 106 spgroupma81 225 natom81 16
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spgroup82 106 spgroupma82 226 natom82 16
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spgroup83 107 spgroupma83 232 natom83 16
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spgroup84 108 spgroupma84 238 natom84 16
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spgroup85 109 spgroupma85 244 natom85 16
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spgroup86 110 spgroupma86 250 natom86 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 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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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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#%% t36.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 tetragonal space groups (part I)
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#%%<END TEST_INFO>
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