mirror of https://github.com/abinit/abinit.git
143 lines
5.5 KiB
Plaintext
143 lines
5.5 KiB
Plaintext
# Fake H crystal.
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# Test orthorhombic spacegroups
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ndtset 96
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spgroup1 16 spgroupma1 4 natom1 8
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spgroup2 16 spgroupma2 5 natom2 8
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spgroup3 16 spgroupma3 6 natom3 8
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spgroup4 17 spgroupma4 11 natom4 8
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spgroup5 17 spgroupma5 12 natom5 8
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spgroup6 17 spgroupma6 13 natom6 8
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spgroup7 17 spgroupma7 14 natom7 8
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spgroup8 17 spgroupma8 15 natom8 8
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spgroup9 18 spgroupma9 20 natom9 8
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spgroup10 18 spgroupma10 21 natom10 8
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spgroup11 18 spgroupma11 22 natom11 8
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spgroup12 18 spgroupma12 23 natom12 8
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spgroup13 18 spgroupma13 24 natom13 8
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spgroup14 19 spgroupma14 28 natom14 8
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spgroup15 19 spgroupma15 29 natom15 8
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spgroup16 19 spgroupma16 30 natom16 8
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spgroup17 20 spgroupma17 35 natom17 8
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spgroup18 20 spgroupma18 36 natom18 8
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spgroup19 20 spgroupma19 37 natom19 8
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spgroup20 21 spgroupma20 42 natom20 8
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spgroup21 21 spgroupma21 43 natom21 8
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spgroup22 21 spgroupma22 44 natom22 8
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spgroup23 22 spgroupma23 48 natom23 8
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spgroup24 23 spgroupma24 52 natom24 8
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spgroup25 24 spgroupma25 56 natom25 8
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spgroup26 25 spgroupma26 61 natom26 8
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spgroup27 25 spgroupma27 62 natom27 8
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spgroup28 25 spgroupma28 63 natom28 8
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spgroup29 25 spgroupma29 64 natom29 8
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spgroup30 25 spgroupma30 65 natom30 8
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spgroup31 26 spgroupma31 71 natom31 8
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spgroup32 26 spgroupma32 72 natom32 8
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spgroup33 26 spgroupma33 73 natom33 8
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spgroup34 26 spgroupma34 74 natom34 8
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spgroup35 26 spgroupma35 75 natom35 8
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spgroup36 26 spgroupma36 76 natom36 8
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spgroup37 26 spgroupma37 77 natom37 8
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spgroup38 27 spgroupma38 82 natom38 8
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spgroup39 27 spgroupma39 83 natom39 8
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spgroup40 27 spgroupma40 84 natom40 8
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spgroup41 27 spgroupma41 85 natom41 8
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spgroup42 27 spgroupma42 86 natom42 8
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spgroup43 28 spgroupma43 92 natom43 8
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spgroup44 28 spgroupma44 93 natom44 8
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spgroup45 28 spgroupma45 94 natom45 8
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spgroup46 28 spgroupma46 95 natom46 8
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spgroup47 28 spgroupma47 96 natom47 8
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spgroup48 28 spgroupma48 97 natom48 8
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spgroup49 28 spgroupma49 98 natom49 8
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spgroup50 29 spgroupma50 104 natom50 8
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spgroup51 29 spgroupma51 105 natom51 8
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spgroup52 29 spgroupma52 106 natom52 8
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spgroup53 29 spgroupma53 107 natom53 8
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spgroup54 29 spgroupma54 108 natom54 8
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spgroup55 29 spgroupma55 109 natom55 8
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spgroup56 29 spgroupma56 110 natom56 8
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spgroup57 30 spgroupma57 116 natom57 8
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spgroup58 30 spgroupma58 117 natom58 8
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spgroup59 30 spgroupma59 118 natom59 8
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spgroup60 30 spgroupma60 119 natom60 8
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spgroup61 30 spgroupma61 120 natom61 8
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spgroup62 30 spgroupma62 121 natom62 8
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spgroup63 30 spgroupma63 122 natom63 8
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spgroup64 31 spgroupma64 128 natom64 8
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spgroup65 31 spgroupma65 129 natom65 8
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spgroup66 31 spgroupma66 130 natom66 8
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spgroup67 31 spgroupma67 131 natom67 8
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spgroup68 31 spgroupma68 132 natom68 8
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spgroup69 31 spgroupma69 133 natom69 8
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spgroup70 31 spgroupma70 134 natom70 8
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spgroup71 32 spgroupma71 139 natom71 8
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spgroup72 32 spgroupma72 140 natom72 8
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spgroup73 32 spgroupma73 141 natom73 8
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spgroup74 32 spgroupma74 142 natom74 8
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spgroup75 32 spgroupma75 143 natom75 8
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spgroup76 33 spgroupma76 149 natom76 8
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spgroup77 33 spgroupma77 150 natom77 8
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spgroup78 33 spgroupma78 151 natom78 8
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spgroup79 33 spgroupma79 152 natom79 8
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spgroup80 33 spgroupma80 153 natom80 8
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spgroup81 33 spgroupma81 154 natom81 8
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spgroup82 33 spgroupma82 155 natom82 8
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spgroup83 34 spgroupma83 160 natom83 8
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spgroup84 34 spgroupma84 161 natom84 8
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spgroup85 34 spgroupma85 162 natom85 8
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spgroup86 34 spgroupma86 163 natom86 8
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spgroup87 34 spgroupma87 164 natom87 8
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spgroup88 35 spgroupma88 169 natom88 8
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spgroup89 35 spgroupma89 170 natom89 8
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spgroup90 35 spgroupma90 171 natom90 8
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spgroup91 36 spgroupma91 177 natom91 8
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spgroup92 36 spgroupma92 178 natom92 8
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spgroup93 36 spgroupma93 179 natom93 8
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spgroup94 37 spgroupma94 184 natom94 8
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spgroup95 37 spgroupma95 185 natom95 8
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spgroup96 37 spgroupma96 186 natom96 8
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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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#%% t33.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 I)
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#%%<END TEST_INFO>
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