[Pw_forum] Problems with vc-relaxed calculation

[Paolo Giannozzi]

On Jul 1, 2011, at 18:37 , WANG Wei wrote:

>  Why are the total energy and press of the final step of vc-relax
> calculation different from those of the scf calculation using the  
> same structure?

this question has been asked 10^8 times. Either it is not the same  
structrure,
or if it is the same, the plane wave basis set is not the same, for  
reasons that
have been explained 10^8 times

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222