Re: [Wien] Ghost band error in volume optimization of TiO2

Your structure is wrong. Such small RMTs are unphysical. Mixed Ang and bohr ?? Am 27.07.2016 um 16:31 schrieb shamik chakrabarti: Dear wien2k users, I have tried to optimize the volume of TiO2 (anatase) by starting with -10% to 10% with a difference of 5% of the initial

[Wien] Ghost band error in volume optimization of TiO2

Dear wien2k users, I have tried to optimize the volume of TiO2 (anatase) by starting with -10% to 10% with a difference of 5% of the initial volume. While in the first iteration itself ghost band error arises. I am attaching the TiO2 struct file & scf2up file herewith this

Re: [Wien] Help

I answered already, you do not calculate the conductivity ! Please read and understand for example the books of Ziman "Electrons and Phonons" and Mizutani "Electron Theory of Metals" Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite