[Pw_forum] KZK method

[mohaddeseh abbasnejad]

Dear all,

In order to perform KZK correction, I wonder if it is needed to relax the
L*L*L structure?

Thanks in advance.

Yours,
Mohaddeseh



On Mon, Jun 7, 2010 at 7:51 PM, William Parker
<wparker at mps.ohio-state.edu>wrote:

> Hi Mohaddeseh,
>
> KZK is in QE.  Just use input_dft='kzk', and QE will use the volume of
> your cell to calculate the finite-size correction.  Compare that to the
> value using PZ-LDA to get your correction for QMC.
>
> --William
>
> ======================================================================
> William Parker              Tel :  +1 (614) 292-2887
> Graduate Research Associate Fax :  +1 (614) 292-7557
> Ohio State University
> Department of Physics
> 191 West Woodruff Avenue    email: wparker at mps.ohio-state.edu
> Columbus, OH  43210-1117    http://www.physics.ohio-state.edu/~wparker<http://www.physics.ohio-state.edu/%7Ewparker>
> U.S.A.
>
> Office: 2025 Physics Research Building
> ======================================================================
>
> On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote:
>
> > Dear all,
> >
> > Would you please let me know if KZK method (Kwee, Zhang, and Krakauer)
> has
> > been implemented in PWscf code? If so, how should I use it?
> > Thanks in advance.
> >
> > Yours,
> > ---------------------------------------------------------
> >
> > 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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-- 
---------------------------------------------------------

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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