Re: [Wien] Band structure using HSE06

Ok, thank you Sir. On Mon, 6 Feb 2023 at 01:01, Peter Blaha wrote: > Please read the UG, the section about hybrid DFT. > > You need a special procedure and commands for bandstructure with > hybrid-DFT. > > > Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: > > Dear Wien2k users, > >

Re: [Wien] Band structure using HSE06

Please read the UG, the section about hybrid DFT. You need a special procedure and commands for bandstructure with hybrid-DFT. Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: Dear Wien2k users,                            I have gotten a converged structure with HSE06 using 1 k point. The

[Wien] Band structure using HSE06

Dear Wien2k users, I have gotten a converged structure with HSE06 using 1 k point. The system is simple cubic. Now I want to get the band structure. There is a script for using case.klist_band. I can accept it & follow the sequence as being given in w2web. My query is

Re: [Wien] Problems of Error of charge leakage when calculating the effective U

Essentially the same question was in fact answered about a week ago, see https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22219.html This error message is a "feature" of the latest versions which was not there when the early calculations for +U were performed. Do "touch .lcore",

[Wien] Problems of Error of charge leakage when calculating the effective U

Dear WIEN2k experts and users, I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to calculate the effective U of Fe in Fe3Al, following the note ??Calculating the effective U in APW methods. NiO?? by Georg K.H. Madsen and Pavel Novak. When runsp the constrained