[Pw_forum] overlap of atoms
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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> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
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