[Wien] "gamma not equal 90" and dstart error

姜小婉 姜 wjhongxia at yahoo.com.cn
Sun Jan 28 09:10:45 CET 2007


Dear wien2k users,
        I got a  hint when i run x symmetry 
          "gamma not equal 90"
       My calculation is about doped SnO2, it's structure  is rutile, three angles in lattice parameters should be 90. But after I accepted the stucture generated by sgroup, then the x symmetry would have the hint "gamma not equal 90". I had 
 a look at the case.struct_sgroup, gamma is indeed not equal 90. I don't want to change my lattice parameters, and i think  it'll  inflence my results. So i don't accept the structure generated by sgroup, then i got another error
          dstart error:   'ROTDEF' - no symmetry operation found
      I don't know what should i do, any suggestions will be appreciated.
 Best wishes!
 yours sincerely,
 hongxia
  
 		
---------------------------------
 Mp3疯狂搜-新歌热歌高速下   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070128/6a9489f6/attachment.html


More information about the Wien mailing list