# Fake H crystal. # Test triclinic and monoclinic spacegroups ndtset 26 angdeg1 70 80 85 ! triclinic angdeg 90 80 90 ! the others are monoclinic spgroup1 2 spgroupma1 6 natom1 2 spgroup2 3 spgroupma2 3 natom2 2 spgroup3 4 spgroupma3 9 natom3 2 spgroup4 5 spgroupma4 15 natom4 2 spgroup5 6 spgroupma5 20 natom5 2 spgroup6 7 spgroupma6 26 natom6 2 spgroup7 8 spgroupma7 34 natom7 2 spgroup8 9 spgroupma8 39 natom8 2 spgroup9 10 spgroupma9 44 natom9 4 spgroup10 10 spgroupma10 45 natom10 4 spgroup11 10 spgroupma11 46 natom11 4 spgroup12 11 spgroupma12 52 natom12 4 spgroup13 11 spgroupma13 53 natom13 4 spgroup14 11 spgroupma14 54 natom14 4 spgroup15 12 spgroupma15 60 natom15 4 spgroup16 12 spgroupma16 61 natom16 4 spgroup17 12 spgroupma17 62 natom17 4 spgroup18 13 spgroupma18 67 natom18 4 spgroup19 13 spgroupma19 68 natom19 4 spgroup20 13 spgroupma20 69 natom20 4 spgroup21 14 spgroupma21 77 natom21 4 spgroup22 14 spgroupma22 78 natom22 4 spgroup23 14 spgroupma23 79 natom23 4 spgroup24 15 spgroupma24 87 natom24 4 spgroup25 15 spgroupma25 88 natom25 4 spgroup26 15 spgroupma26 89 natom26 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 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 = #%% t23.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 #%% triclinic and monoclinic space groups #%% topics = crystal, spinpolarisation, UnitCell #%%