# Fake H crystal. # Test tetragonal spacegroups ndtset 56 spgroup1 75 spgroupma1 3 natom1 4 spgroup2 76 spgroupma2 9 natom2 4 spgroup3 77 spgroupma3 15 natom3 4 spgroup4 78 spgroupma4 21 natom4 4 spgroup5 79 spgroupma5 27 natom5 4 spgroup6 80 spgroupma6 31 natom6 4 spgroup7 81 spgroupma7 35 natom7 4 spgroup8 82 spgroupma8 41 natom8 4 spgroup9 83 spgroupma9 45 natom9 8 spgroup10 83 spgroupma10 46 natom10 8 spgroup11 83 spgroupma11 47 natom11 8 spgroup12 84 spgroupma12 53 natom12 8 spgroup13 84 spgroupma13 54 natom13 8 spgroup14 84 spgroupma14 55 natom14 8 spgroup15 85 spgroupma15 61 natom15 8 spgroup16 85 spgroupma16 62 natom16 8 spgroup17 85 spgroupma17 63 natom17 8 spgroup18 86 spgroupma18 69 natom18 8 spgroup19 86 spgroupma19 70 natom19 8 spgroup20 86 spgroupma20 71 natom20 8 spgroup21 87 spgroupma21 77 natom21 8 spgroup22 87 spgroupma22 78 natom22 8 spgroup23 87 spgroupma23 79 natom23 8 spgroup24 88 spgroupma24 83 natom24 8 spgroup25 88 spgroupma25 84 natom25 8 spgroup26 88 spgroupma26 85 natom26 8 spgroup27 89 spgroupma27 89 natom27 8 spgroup28 89 spgroupma28 90 natom28 8 spgroup29 89 spgroupma29 91 natom29 8 spgroup30 90 spgroupma30 97 natom30 8 spgroup31 90 spgroupma31 98 natom31 8 spgroup32 90 spgroupma32 99 natom32 8 spgroup33 91 spgroupma33 105 natom33 8 spgroup34 91 spgroupma34 106 natom34 8 spgroup35 91 spgroupma35 107 natom35 8 spgroup36 92 spgroupma36 113 natom36 8 spgroup37 92 spgroupma37 114 natom37 8 spgroup38 92 spgroupma38 115 natom38 8 spgroup39 93 spgroupma39 121 natom39 8 spgroup40 93 spgroupma40 122 natom40 8 spgroup41 93 spgroupma41 123 natom41 8 spgroup42 94 spgroupma42 129 natom42 8 spgroup43 94 spgroupma43 130 natom43 8 spgroup44 94 spgroupma44 131 natom44 8 spgroup45 95 spgroupma45 137 natom45 8 spgroup46 95 spgroupma46 138 natom46 8 spgroup47 95 spgroupma47 139 natom47 8 spgroup48 96 spgroupma48 145 natom48 8 spgroup49 96 spgroupma49 146 natom49 8 spgroup50 96 spgroupma50 147 natom50 8 spgroup51 97 spgroupma51 153 natom51 8 spgroup52 97 spgroupma52 154 natom52 8 spgroup53 97 spgroupma53 155 natom53 8 spgroup54 98 spgroupma54 159 natom54 8 spgroup55 98 spgroupma55 160 natom55 8 spgroup56 98 spgroupma56 161 natom56 8 # 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 xred 0.17 0.15 0.11 spinat 0.0 0.0 1.0 typat 1 ecut 1 kptopt 0 nkpt 1 nline 1 nstep 1 toldfe 1.0d-6 pp_dirpath "$ABI_PSPDIR" pseudos "01h.bare" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t24.out, 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 I : spgroup 75 to 98) #%%