[Pw_forum] relax with casino pseudopotential

[Stefano Baroni]

On Apr 23, 2009, at 7:59 AM, mohaddeseh abbasnejad wrote:

>
> Thank you for your attention.
> How can I run the calculation with using a complete mesh of k points?

provide the code with a complete mesh of points, and us with you  
affiliation

SB

>
> Sincerely yours,
> Mohaddeseh
>
> On Thu, Apr 23, 2009 at 10:20 AM, mohaddeseh abbasnejad <m.abbasnejad at gmail.com 
> > wrote:
> I have attached the full input.
> Is it neccessary to send you the pseudopotential file too.
>
> Yours,
> Mohaddeseh
> On Thu, Apr 23, 2009 at 10:03 AM, mohaddeseh abbasnejad <m.abbasnejad at gmail.com 
> > wrote:
>
> I run the calculation for the Si.
> The input data were as follows:
>
> ibrav=  2, celldm(1) =10.57, nat=  2, ntyp= 1,
>     ecutwfc =18.0, nosym=.true.,
>  K_POINTS {automatic}
>  1 1 1  1  1  1
>
>  Yours,
> Mohaddeseh
>
>
>
> On Wed, Apr 22, 2009 at 10:49 PM, Stefano Baroni <baroni at sissa.it>  
> wrote:
> which system? with which input data?
> SB
>
> On Apr 22, 2009, at 6:38 PM, mohaddeseh abbasnejad wrote:
>
>>
>> Dear all,
>>
>> Why does the stresses in the run with the converted CASINO  
>> pseudopotential, using 1 1 1
>> k points, have the undiagonal elements?
>>
>> Thanks in advance.
>>
>> Yours,
>> Mohaddeseh
>>
>>
>>
>>
>>
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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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> -- 
>
>
>
>
> -- 
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +989177317514
> E-Mail:     m.abbasnejad at gmail.com
> Website:  http://physics.ut.ac.ir
>
> ---------------------------------------------------------
>
>
>
>
> -- 
> ---------------------------------------------------------
>
> Mohaddeseh Abbasnejad,
> Room No. 323, Department of Physics,
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +989177317514
> E-Mail:     m.abbasnejad at gmail.com
> Website:  http://physics.ut.ac.ir
>
> ---------------------------------------------------------
>
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> Pw_forum at pwscf.org
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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

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







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