[Pw_forum] relaxation doesn't keep the Wyckoff relation

Stefano de Gironcoli degironc at sissa.it
Mon May 16 10:51:23 CEST 2011


dear  Mayank
On 05/16/2011 10:13 AM, mayank gupta wrote:
> O    0.414    0.225        0.422
are you sure of this one ?
shouldn't rather be something like

O 0.440 0.225 0.422
?

stefano


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