[Wien] Re : Supercell problem of Al2O3

[swati chaudhury]

Hi Michael, Yanchitsky and all Wien users,
  Thanks for your suggestion.
  I have added all 36 symmetry operations on the basis of 167 R-3c (hexagonal axes) in case.struct file.But it does not increase the number of symmetry in case.outputsgroup or any other symmetry related files (no of symmetry is still now 12).
  One added information,case.struct_sgroup file shows rhombohedral struct file settings( 4-Al,6-O positions,12 no of symmetry). 
In reply to Yanchitsky query:There is no complin from sgroup.In brief the problem is now:
  (i) For the hexagonal axes if I add 30 indivisual atoms (12-Al,18-O) the space group is o.k.But in supercell ( 2  2   1  ,120 atoms) dstart is not ending (symmetry 1).
  (ii)Similarly if I put 12 positions against one Al and 18 positions against one O, again space group is o.k but dstart gives ROTDEF error in unit cell (12 symmetry generated, expected is 36).
  What can I do next?
  Please help me.
  Swati

Michael Fischer <dommiguel at gmx.de> wrote:
  Hello,

changing the outputsgroup-file will not be of any help, as this file 
serves as an information for the user. If introducing the symmetry 
operations by hand works at all, you would have to do this in the 
struct-file (at the bottom, change number of symmetry operations and 
enter the matrices).
However, I admit that I do not know whether this somewhat tedious 
procedure works at all.

Greetings
Michael

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