[Wien] BAND GAP USING LB94
Dear Wien2k users, I want to calculate band gap using LB94 potential. As it is a potential only and no energy expression available for this potential. So would you please tell me what is the procedure to use this potential after PBE calculation ?? with regards, Subrata Jana ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Lattice Thermal Conductivity and Phonon dispersion
Hi every one, I am interested to find out the phonon dispersion and the lattice thermal conductivity using WIEN2k. I have used phonopy code to calculate the dispersion curve but too many errors have been encountered.Even if I am successful in getting the dispersion curve how can I get the lattice thermal conductivity from that ?? Kindly guide me. Thanks Regards Yasir Javed (Doctorate student, PIEAS Pakistan) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
