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 >> > >> > --------------------------------------------------------- >> > >> _______________________________________________ >> 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 > >
