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/abfb1c70/attachment.htm
