[Pw_forum] Lower limit of target pressure

[Paolo Giannozzi]

"A lot" = how much? the default tolerance on pressure convergence is 0.5
KBar


Paolo

On Sat, Sep 24, 2016 at 8:39 AM, Subhodip Chatterjee <subhopcqc at gmail.com>
wrote:

> Dear PWSCF developers,
>
> Is there any restriction in the code for the "press" (target pressure)
> input?
>
> I successfully get my vc-relax calculations converged to desired pressure
> values as high as several terapascal, however, when I set a low enough
> value, e.g. 1 bar (i.e. press = 0.001), the final pressure in the output
> differs a lot!
>
> Best regards
> Subhodip
>
> --
> *Subhodip Chatterjee*
>
> *Senior Research Fellow*
>
> *Department of Chemistry*
> *University of Calcutta*
> *Kolkata, India*
>
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> Pw_forum at pwscf.org
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>



-- 
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
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