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 --------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100610/0424af51/attachment.htm
