[Pw_forum] how to choose ecutwfc

[Giovanni Cantele]

Please provide your name and affiliation in next messages.

The topic has been dealt with many times in the forum, see e.g.
http://qe-forge.org/pipermail/pw_forum/2009-November/089545.html <http://qe-forge.org/pipermail/pw_forum/2009-November/089545.html>
and many slides/tutorials available on the web.

By the way, the choice of ecutwfc depends on the pseudopotentials you use, not on the particular system size

giovanni

> On 20 Jun 2017, at 16:04, ali mehdizadeh <ali.mehdizadeh.physics1992 at gmail.com> wrote:
> 
> ---------- Forwarded message ----------
> From: "ali mehdizadeh" <ali.mehdizadeh.physics1992 at gmail.com <mailto:ali.mehdizadeh.physics1992 at gmail.com>>
> Date: Jun 11, 2017 1:48 PM
> Subject: how to choose ecutwfc
> To: <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Cc: 
> 
> hello 
> ecutwfc are dependent  to  the particle size for example the difference between quantum dots 3 nm and bulk or ecutwfc just dependent to pseudopotentials .
> thanks
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.fisica.unina.it/~cantele

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