[Pw_forum] KZK method

[mohaddeseh abbasnejad]

Dear Luke,

Thanks for your reply.
I meant that if I want to calculate the LDA energy with a L*L*L mesh using
KZK functional
( for correction of QMC L*L*L supercell calculation):
 E=Edmc(L*L*L)+Elda-converged-Elda-kzk(L*L*L)
Do i have to relax structure, because for example the stresses on the
structure with KZK correction and L*L*L mesh are not small at all?
Thanks in advance.

Yours,
Mohaddeseh


On Thu, Jun 10, 2010 at 9:14 PM, Luke Shulenburger
<lshulenburger at gmail.com>wrote:

> Are you meaning that you would like to use a nonuniform mesh of
> kpoints to generate a supercell from your DFT calculation?  If so, I
> have some code that I have been using that computes the volume for KZK
> from cell volume * number of k_points enumerated.
>
> Luke Shulenburger
> Geophysical Laboratory
> Carnegie Institution of Washignton
>
> On Thu, Jun 10, 2010 at 3:39 AM, mohaddeseh abbasnejad
> <m.abbasnejad at gmail.com> wrote:
> >
> > 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
> >> >
> >> > ---------------------------------------------------------
> >> >
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > ---------------------------------------------------------
> >
> > 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
> >
> > ---------------------------------------------------------
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
---------------------------------------------------------

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

---------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100610/1b6a1791/attachment.html>