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 > > --------------------------------------------------------- >
