# Fake H crystal. # Test orthorhombic spacegroups ndtset 69 spgroup1 16 spgroupma1 3 natom1 4 spgroup2 17 spgroupma2 9 natom2 4 spgroup3 17 spgroupma3 10 natom3 4 spgroup4 18 spgroupma4 18 natom4 4 spgroup5 18 spgroupma5 19 natom5 4 spgroup6 19 spgroupma6 27 natom6 4 spgroup7 20 spgroupma7 33 natom7 4 spgroup8 20 spgroupma8 34 natom8 4 spgroup9 21 spgroupma9 40 natom9 4 spgroup10 21 spgroupma10 41 natom10 4 spgroup11 22 spgroupma11 47 natom11 4 spgroup12 23 spgroupma12 51 natom12 4 spgroup13 24 spgroupma13 55 natom13 4 spgroup14 25 spgroupma14 59 natom14 4 spgroup15 25 spgroupma15 60 natom15 4 spgroup16 26 spgroupma16 68 natom16 4 spgroup17 26 spgroupma17 69 natom17 4 spgroup18 26 spgroupma18 70 natom18 4 spgroup19 27 spgroupma19 80 natom19 4 spgroup20 27 spgroupma20 81 natom20 4 spgroup21 28 spgroupma21 89 natom21 4 spgroup22 28 spgroupma22 90 natom22 4 spgroup23 28 spgroupma23 91 natom23 4 spgroup24 29 spgroupma24 101 natom24 4 spgroup25 29 spgroupma25 102 natom25 4 spgroup26 29 spgroupma26 103 natom26 4 spgroup27 30 spgroupma27 113 natom27 4 spgroup28 30 spgroupma28 114 natom28 4 spgroup29 30 spgroupma29 115 natom29 4 spgroup30 31 spgroupma30 125 natom30 4 spgroup31 31 spgroupma31 126 natom31 4 spgroup32 31 spgroupma32 127 natom32 4 spgroup33 32 spgroupma33 137 natom33 4 spgroup34 32 spgroupma34 138 natom34 4 spgroup35 33 spgroupma35 146 natom35 4 spgroup36 33 spgroupma36 147 natom36 4 spgroup37 33 spgroupma37 148 natom37 4 spgroup38 34 spgroupma38 158 natom38 4 spgroup39 34 spgroupma39 159 natom39 4 spgroup40 35 spgroupma40 167 natom40 4 spgroup41 35 spgroupma41 168 natom41 4 spgroup42 36 spgroupma42 174 natom42 4 spgroup43 36 spgroupma43 175 natom43 4 spgroup44 36 spgroupma44 176 natom44 4 spgroup45 37 spgroupma45 182 natom45 4 spgroup46 37 spgroupma46 183 natom46 4 spgroup47 38 spgroupma47 189 natom47 4 spgroup48 38 spgroupma48 190 natom48 4 spgroup49 38 spgroupma49 191 natom49 4 spgroup50 39 spgroupma50 197 natom50 4 spgroup51 39 spgroupma51 198 natom51 4 spgroup52 39 spgroupma52 199 natom52 4 spgroup53 40 spgroupma53 205 natom53 4 spgroup54 40 spgroupma54 206 natom54 4 spgroup55 40 spgroupma55 207 natom55 4 spgroup56 41 spgroupma56 213 natom56 4 spgroup57 41 spgroupma57 214 natom57 4 spgroup58 41 spgroupma58 215 natom58 4 spgroup59 42 spgroupma59 221 natom59 4 spgroup60 42 spgroupma60 222 natom60 4 spgroup61 43 spgroupma61 226 natom61 4 spgroup62 43 spgroupma62 227 natom62 4 spgroup63 44 spgroupma63 231 natom63 4 spgroup64 44 spgroupma64 232 natom64 4 spgroup65 45 spgroupma65 237 natom65 4 spgroup66 45 spgroupma66 238 natom66 4 spgroup67 46 spgroupma67 243 natom67 4 spgroup68 46 spgroupma68 244 natom68 4 spgroup69 46 spgroupma69 245 natom69 4 # 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 8 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 = #%% t21.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 #%% orthorhombic space groups (part I : spgroup 16 to 46) #%%