[Pw_forum] overlap of atoms

Stefano Baroni baroni at sissa.it
Fri Jun 4 15:29:12 CEST 2010

what is the basis of the Bravais lattive of your crystal?

On Jun 4, 2010, at 3:25 PM, Payam Norouzzadeh wrote:

> Thank you Prof.Baroni for your reply.
> Actually I used both Xcrysden and Jmol to visualize the structure. The result was good and also I compared the result with 
> available pictures of that structure in literature.One problem is that the positions like  0 0 0 and 0.5 0.5 0.5 are considered overlapped 
> in this structure by QE probably because of symmetry.
> Best regards,Payam Norouzzadeh 
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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