[Pw_forum] Lower limit of target pressure

[Subhodip Chatterjee]

Dear Paolo,

I want to add few more informations.

After the vc-relax calculation, the magnitude of pressure is  -*0.02 kbar*.

And what I mentioned in my last post (i.e. *3.61 kbar*) is the pressure
after the final SCF calculation.

It will be a big help if you can guide me to solve this issue.

Best regards
Subhodip

On Mon, Sep 26, 2016 at 11:24 AM, Subhodip Chatterjee <subhopcqc at gmail.com>
wrote:

> 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*
>



-- 
*Subhodip Chatterjee*

*Senior Research Fellow*

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