Re: [Wien] Lattice thermal conductivity

2020-08-24 Thread Peeyush Kumar Kamlesh
Thank you Prof. Gavin. On Sun, Aug 23, 2020 at 10:33 PM Peeyush Kumar Kamlesh < peeyush.physik@gmail.com> wrote: > Hello everyone! > Greetings of the day! > Please suggest any package by which I can calculate lattice thermal > conductivity using WIEN2k. > > best regards >

Re: [Wien] Lattice thermal conductivity

2020-08-24 Thread Gavin Abo
As far as I currently know, no one has implemented a lattice thermal conductivity calculation for WIEN2k and made software for it available in the public domain yet. Though, it has been done with other DFT software such as VASP [1] and Quantum Espresso (QE) [2,3] by interfacing it with softwar

[Wien] Lattice thermal conductivity

2020-08-23 Thread Peeyush Kumar Kamlesh
Hello everyone! Greetings of the day! Please suggest any package by which I can calculate lattice thermal conductivity using WIEN2k. best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie

[Wien] Lattice Thermal Conductivity and Phonon dispersion

2017-05-01 Thread yasir javed
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 t

[Wien] Lattice thermal conductivity

2017-03-29 Thread hüsnü kara
Dear Peter Blaha and Wien Users, Is there any free code to calculate lattice thermal conductivity by Wien2k output? Best Regards, -- Hüsnü Kara ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wi