[Pw_forum] Hybrid functional pressure

[Stefano Baroni]

In any event, you can make sure by comparing the result you get with some finite-difference calculations, being aware of the usual caveats about the slow convergence of stress wrt kinetic-energy cutoff. SB

On Dec 14, 2011, at 7:35 PM, Paolo Giannozzi wrote:

> 
> On Dec 14, 2011, at 18:34 , Azadi, Sam wrote:
> 
>> As it's written in README file of EXX_examples directory,
>> corresponding formula of stress calculation using hybrid
>> functionals have not yet been coded in quantum espresso.
> 
> I am quite sure they have. The README should be updated
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
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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)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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