[Wien] BAND GAP USING LB94

2017-05-01 Thread Subrata Jana
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] 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