[Wien] sgroup error: duplicated atoms

白宇 baiyu1982 at ss.buaa.edu.cn
Mon Jul 16 07:19:36 CEST 2007


Dear users:
  I want cacaulate Ti hcp structrue.
  I made the struct file using w2web. Choosing spacegroup: 194 (P63/mmc)and nonequivelent atom: (0,0,0),(0.66666,0.33333,0.5).
  But the sgroup program complain about duplicatied atom found.Atom1# and Atom5# concide.
  Then I choose the different nonequivelent atom:(0.33333,0.66666,0.5),(0.66666,0.33333,0.5).The same error happen again.
  I also try to choose H space group and give all the 17 atoms in unit cell.But sgroup also don't work.
  Can anyone tell where I am wrong.
  Thank you very much.


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