# Fake H crystal. # Test trigonal and hexagonal spacegroups ndtset 33 spgroup1 147 spgroupma1 15 spgroup2 148 spgroupma2 19 # Rhombohedral spgroup3 149 spgroupma3 23 spgroup4 150 spgroupma4 27 spgroup5 151 spgroupma5 31 spgroup6 152 spgroupma6 35 spgroup7 153 spgroupma7 39 spgroup8 154 spgroupma8 43 spgroup9 155 spgroupma9 47 # Rhombohedral spgroup10 156 spgroupma10 51 spgroup11 157 spgroupma11 55 spgroup12 158 spgroupma12 59 spgroup13 159 spgroupma13 63 spgroup14 160 spgroupma14 67 # Rhombohedral spgroup15 161 spgroupma15 71 # Rhombohedral spgroup16 162 spgroupma16 75 spgroup17 162 spgroupma17 76 spgroup18 162 spgroupma18 77 spgroup19 163 spgroupma19 81 spgroup20 163 spgroupma20 82 spgroup21 163 spgroupma21 83 spgroup22 164 spgroupma22 87 spgroup23 164 spgroupma23 88 spgroup24 164 spgroupma24 89 spgroup25 165 spgroupma25 93 spgroup26 165 spgroupma26 94 spgroup27 165 spgroupma27 95 spgroup28 166 spgroupma28 99 # Rhombohedral spgroup29 166 spgroupma29 100 # Rhombohedral spgroup30 166 spgroupma30 101 # Rhombohedral spgroup31 167 spgroupma31 105 # Rhombohedral spgroup32 167 spgroupma32 106 # Rhombohedral spgroup33 167 spgroupma33 107 # Rhombohedral #This is for spgroup 147 to 161 natom1 6 natom2 6 natom3 6 natom4 6 natom5 6 natom6 6 natom7 6 natom8 6 natom9 6 natom10 6 natom11 6 natom12 6 natom13 6 natom14 6 natom15 6 #This is for spgroup 162 to 167 natom 12 #This is for hR Bravais lattice acell2 8 8 8 angdeg2 85 85 85 spgaxor2 2 acell9 8 8 8 angdeg9 85 85 85 spgaxor9 2 acell14 8 8 8 angdeg14 85 85 85 spgaxor14 2 acell15 8 8 8 angdeg15 85 85 85 spgaxor15 2 acell28 8 8 8 angdeg28 85 85 85 spgaxor28 2 acell29 8 8 8 angdeg29 85 85 85 spgaxor29 2 acell30 8 8 8 angdeg30 85 85 85 spgaxor30 2 acell31 8 8 8 angdeg31 85 85 85 spgaxor31 2 acell32 8 8 8 angdeg32 85 85 85 spgaxor32 2 acell33 8 8 8 angdeg33 85 85 85 spgaxor33 2 #This is for hP Bravais lattice acell 8 8 9 angdeg 90 90 120 # 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 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 = #%% t28.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 #%% rhombohedral sub system (spgroup 143 to 167) #%%