Dear Luke,<br><br>Thanks for your reply.<br>I meant that if I want to calculate the LDA energy with a L*L*L mesh using KZK functional <br>( for correction of QMC L*L*L supercell calculation):<br> E=Edmc(L*L*L)+Elda-converged-Elda-kzk(L*L*L)<br>
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?<br>Thanks in advance.<br><br>Yours,<br>Mohaddeseh<br><br><br><div class="gmail_quote">
On Thu, Jun 10, 2010 at 9:14 PM, Luke Shulenburger <span dir="ltr"><<a href="mailto:lshulenburger@gmail.com" target="_blank">lshulenburger@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Are you meaning that you would like to use a nonuniform mesh of<br>
kpoints to generate a supercell from your DFT calculation? If so, I<br>
have some code that I have been using that computes the volume for KZK<br>
from cell volume * number of k_points enumerated.<br>
<font color="#888888"><br>
Luke Shulenburger<br>
Geophysical Laboratory<br>
Carnegie Institution of Washignton<br>
</font><div><div></div><div><br>
On Thu, Jun 10, 2010 at 3:39 AM, mohaddeseh abbasnejad<br>
<<a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a>> wrote:<br>
><br>
> Dear all,<br>
><br>
> In order to perform KZK correction, I wonder if it is needed to relax the<br>
> L*L*L structure?<br>
><br>
> Thanks in advance.<br>
><br>
> Yours,<br>
> Mohaddeseh<br>
><br>
><br>
><br>
> On Mon, Jun 7, 2010 at 7:51 PM, William Parker <<a href="mailto:wparker@mps.ohio-state.edu" target="_blank">wparker@mps.ohio-state.edu</a>><br>
> wrote:<br>
>><br>
>> Hi Mohaddeseh,<br>
>><br>
>> KZK is in QE. Just use input_dft='kzk', and QE will use the volume of<br>
>> your cell to calculate the finite-size correction. Compare that to the<br>
>> value using PZ-LDA to get your correction for QMC.<br>
>><br>
>> --William<br>
>><br>
>> ======================================================================<br>
>> William Parker Tel : +1 (614) 292-2887<br>
>> Graduate Research Associate Fax : +1 (614) 292-7557<br>
>> Ohio State University<br>
>> Department of Physics<br>
>> 191 West Woodruff Avenue email: <a href="mailto:wparker@mps.ohio-state.edu" target="_blank">wparker@mps.ohio-state.edu</a><br>
>> Columbus, OH 43210-1117 <a href="http://www.physics.ohio-state.edu/%7Ewparker" target="_blank">http://www.physics.ohio-state.edu/~wparker</a><br>
>> U.S.A.<br>
>><br>
>> Office: 2025 Physics Research Building<br>
>> ======================================================================<br>
>><br>
>> On Mon, 7 Jun 2010, mohaddeseh abbasnejad wrote:<br>
>><br>
>> > Dear all,<br>
>> ><br>
>> > Would you please let me know if KZK method (Kwee, Zhang, and Krakauer)<br>
>> > has<br>
>> > been implemented in PWscf code? If so, how should I use it?<br>
>> > Thanks in advance.<br>
>> ><br>
>> > Yours,<br>
>> > ---------------------------------------------------------<br>
>> ><br>
>> > Mohaddeseh Abbasnejad,<br>
>> > Room No. 323, Department of Physics,<br>
>> > University of Tehran, North Karegar Ave.,<br>
>> > Tehran, P.O. Box: 14395-547- IRAN<br>
>> > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>
>> > Cellphone: +989177317514<br>
>> > E-Mail: <a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a><br>
>> > Website: <a href="http://physics.ut.ac.ir" target="_blank">http://physics.ut.ac.ir</a><br>
>> ><br>
>> > ---------------------------------------------------------<br>
>> ><br>
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><br>
><br>
><br>
> --<br>
> ---------------------------------------------------------<br>
><br>
> Mohaddeseh Abbasnejad,<br>
> Room No. 323, Department of Physics,<br>
> University of Tehran, North Karegar Ave.,<br>
> Tehran, P.O. Box: 14395-547- IRAN<br>
> Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>
> Cellphone: +989177317514<br>
> E-Mail: <a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a><br>
> Website: <a href="http://physics.ut.ac.ir" target="_blank">http://physics.ut.ac.ir</a><br>
><br>
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><br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>---------------------------------------------------------<br><br>Mohaddeseh Abbasnejad, <br>Room No. 323, Department of Physics, <br>University of Tehran, North Karegar Ave.,<br>
Tehran, P.O. Box: 14395-547- IRAN <br>Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781<br>Cellphone: +989177317514<br>E-Mail: <a href="mailto:m.abbasnejad@gmail.com" target="_blank">m.abbasnejad@gmail.com</a><br>
Website: <a href="http://physics.ut.ac.ir" target="_blank">http://physics.ut.ac.ir</a><br>
<br>---------------------------------------------------------<br><br>