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://www.democritos.it/pipermail/pw_forum/attachments/20100610/1b6a1791/attachment.htm
