[Pw_forum] pp.x with gamma-only calculations

2014-04-10 Thread Juan J. Meléndez 
Thanks Filipe. It seems that 2D plotting for xcrysden requires to define a 3D 
region anyway. It worked when I did that.

Regards

Juanjo

From: Filipe Camargo Dalmatti Alves Lima 
Sent: Thursday, April 10, 2014 2:49 PM
To: PWSCF Forum 
Subject: Re: [Pw_forum] pp.x with gamma-only calculations

Have you tried to run a NSCF (this calculations uses the restart wavefunction 
you made previously with the SCF) calculation with the K-point you want to 
plot? 

Usually this is the method I use to plot charge density.

Run SCF with a M.H. grid good enough to ensure that my result is reliable.

Run a NSCF with specific K-points I want to plot the charge density. (Since 
Monkhorst grid does not always include the k-points I want to analyze)


I hope it will help you

Regards,

Filipe





On Thu, Apr 10, 2014 at 9:19 AM, Juan J. Mel?ndez  wrote:

  Dear all:

  I want to get the charge density for a defective supercell, and it seems to 
me that pp.x does not implement any ?gamma-only? tricks. Is this right? If so, 
is there any way to overcome this (without recalculating, of course)?

  Thanks in advance

  Juanjo

  Juan J. Mel?ndez 
  Associate Professor
  Department of Physics ? University of Extremadura
  Avda. de Elvas, s/n 06006 Badajoz (Spain)
  Phone: +34 924 28 96 55
  Fax: +34 924 28 96 51
  Email: melendez at unex.es
  Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html



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_
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of S?o Paulo, Physics Institute, Materials Physics Department, 
Nanomol Group, Brazil.
Phones:(11) 3091-6881  (USP)
(11) 97408-2755 (Vivo)




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[Pw_forum] pp.x with gamma-only calculations

2014-04-10 Thread Paolo Giannozzi 
On Thu, 2014-04-10 at 14:19 +0200, Juan J. Mel?ndez wrote:

> I want to get the charge density for a defective supercell, and it
> seems to me that pp.x does not implement any ?gamma-only? tricks. 
> Is this right? 

no (except for some special cases)

Paolo

> If so, is there any way to overcome this (without recalculating, of
> course)?
>  
> Thanks in advance
>  
> Juanjo
>  
> Juan J. Mel?ndez 
> Associate Professor
> Department of Physics ? University of Extremadura
> Avda. de Elvas, s/n 06006 Badajoz (Spain)
> Phone: +34 924 28 96 55
> Fax: +34 924 28 96 51
> Email: melendez at unex.es
> Web:
> http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
> 
> 
> 
> __
> 
> Este mensaje no contiene virus ni
> malware porque la protecci?n de
> avast! Antivirus est? activa. 
> 
> 
> 
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] pp.x with gamma-only calculations

2014-04-10 Thread Juan J. Meléndez 
Dear all:

I want to get the charge density for a defective supercell, and it seems to me 
that pp.x does not implement any ?gamma-only? tricks. Is this right? If so, is 
there any way to overcome this (without recalculating, of course)?

Thanks in advance

Juanjo

Juan J. Mel?ndez 
Associate Professor
Department of Physics ? University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es
Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html

---
Este mensaje no contiene virus ni malware porque la protecci?n de avast! 
Antivirus est? activa.
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[Pw_forum] pp.x with gamma-only calculations

2014-04-10 Thread Filipe Camargo Dalmatti Alves Lima 
Have you tried to run a NSCF (this calculations uses the restart
wavefunction you made previously with the SCF) calculation with the K-point
you want to plot?

Usually this is the method I use to plot charge density.

Run SCF with a M.H. grid good enough to ensure that my result is reliable.

Run a NSCF with specific K-points I want to plot the charge density. (Since
Monkhorst grid does not always include the k-points I want to analyze)


I hope it will help you

Regards,

Filipe




On Thu, Apr 10, 2014 at 9:19 AM, Juan J. Mel?ndez  wrote:

>   Dear all:
>
> I want to get the charge density for a defective supercell, and it seems
> to me that pp.x does not implement any ?gamma-only? tricks. Is this right?
> If so, is there any way to overcome this (without recalculating, of course)?
>
> Thanks in advance
>
> Juanjo
>
> Juan J. Mel?ndez
> Associate Professor
> Department of Physics ? University of Extremadura
> Avda. de Elvas, s/n 06006 Badajoz (Spain)
> Phone: +34 924 28 96 55
> Fax: +34 924 28 96 51
> Email: melendez at unex.es
> Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html
>
>
> --
>
>
> Este mensaje no contiene virus ni malware porque la protecci?n de avast!
> Antivirus  est? activa.
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
_
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of S?o Paulo, Physics Institute, Materials Physics Department,
Nanomol Group, Brazil.
Phones:(11) 3091-6881  (USP)
(11) 97408-2755 (Vivo)
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