[Pw_forum] KZK method

[Luke Shulenburger]

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
>> 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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