[Pw_forum] Lower limit of target pressure

[Subhodip Chatterjee]

INPUT

*press = 0.001*
*press_conv_thr = 0.0001*

OUTPUT
*P (kbar) = 3.61*

Best regards
Subhodip

On Sat, Sep 24, 2016 at 7:15 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> "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*
>>
>> _______________________________________________
>> 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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
*Subhodip Chatterjee*

*Senior Research Fellow*

*Department of Chemistry*
*University of Calcutta*
*Kolkata, India*
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