Dear Srijan, Z* and \epsilon, therefore, LO-TO splitting are for semiconductors/insulators.
As you know, all valence bands are occupied, and conductivity bands are empty. Thus, you can omit the smearing keyword to let pw.x know that you deal with a semiconductor. Then you will got dyn1-file with Z* and \epsion, q2r.x and matdyn.x will take care about these parameters and LO-TO splitting. Having IFC (*.fc) file you can edit Z* and \epsilon. See example06 and /Doc/PH.txt. Best regards, Eyvaz. P.S. So, they are not related with postprocessing ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Srijan Kumar Saha <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Mon, March 14, 2011 2:35:00 PM Subject: [Pw_forum] Phonon Dispersion with LO-TO splitting Dear QE USERS, The QE code takes note of the presence of Z* and epsilon in the dynamical matrix file and will add to the dynamical matrix the non-analytic part corresponding to the given q=>0. The 3-fold degenerate optical modes are now split by the LO-TO splitting. Here, I would like to know, whether during POST-PROCESSING, is it possible to manually add the values of the Born-effective charge and dielectric constant (which has been taken from the Experiments and not the computed ones) in the "dynamical matrix file" so that after POST-PROCESSING one can get a phonon dispersion curve taking into account the experimental values of the Z* and Dielectric constant ? If yes, then in which file and where, one should add the Z* and Dielectric constant manually ? Looking forward to your kind reply. Thanking you and with my best regards, Srijan Kumar R&D Assistant JNCASR Bangalore 560064 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110314/279344af/attachment.htm
