[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
[Wien] Phonon Density of States
Hi everyone. I am using WIEN2k code for my calculations for sometime now. The experts of WIEN2k kindly guide me regarding the following queries: 1- What is the information we can get from the phonon density of states? Can we get to know about the stability of a material? 2- How can I get the phonon density of states using WIEN2k? 3- Is there any other package need to be installed? If so kindly guide me to the installation and usage of that. Thanking you in anticipation. Waiting for your helpful comments. (Yasir Javed) Doctoral student Pakistan Institute of Engineering and Applied Sciences, Islamabad, 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
[Wien] Elastic Constants of Trigonal Systems
I am new to WIEN2k. I am in need for help from the experts in finding the elastic constants. I am interested in finding out the elastic constants of trigonal systems by WIEN2k. There are packages available for hexagonal, tetragonal, orthorhombic and cubic systems. What should I do for Trigonal systems. I have used the hexagonal package but I have obtained quite large values for one constant and very large negative values for another. One of the plot also shows oscillations and it is not correct. Kindly guide me. Regards Yasir Javed Department of Metallurgy and Materials Engineering (DMME), Pakistan Institute of Engineering and Applied Sciences (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
