[Pw_forum] Lower limit of target pressure

[Paolo Giannozzi]

Are you sure that 0.001 or 1 or even 10 kbar will make any visible
difference in your structural results? I don't think so, unless you are
studying foam

Paolo

On Wed, Sep 28, 2016 at 11:32 AM, Subhodip Chatterjee <subhopcqc at gmail.com>
wrote:

> Dear Paolo,
>
> Thanks for your reply. But the main problem is not solved, because none of
> the two values are appropriate with respect to the input, i.e. target
> pressure of 0.001 kbar with a pressure convergence threshold of 0.0001 kbar!
>
> What changes in the input are needed to get the optimized geometry at
> 0.001 kbar pressure?
>
> Best regards
> Subhodip
>
> --
> *Subhodip Chatterjee*
>
> *Senior Research Fellow*
>
> *Department of Chemistry*
> *University of Calcutta*
> *Kolkata, India*
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160928/21908e25/attachment.html>