[Pw_forum] volume discrepancy when adjusting (ecfixed, q2sigma, qcurtz)

[Paolo Giannozzi]

On Jan 7, 2011, at 11:59 , Riping WANG wrote:

> What is the criteria to select the best (ecfixed,q2sigma,qcurtz)  
> value?

I think you should consult the original reference to the method:  
number 3 in
http://www.quantum-espresso.org/wiki/index.php/Ref:_Variable-cell_MD

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