Re: [Wien] Convergence Problem

I cannot see the images, but from :ene and :dis it seems that you are pretty well converged for a metal. It is not uncommon that one cannot converge a metal to arbitrary values. Check the band ranges around EF (:BAND) to see if you get "nearly" an insulator or a clear metal and plot the band

Re: [Wien] Convergence Problem

Dear Prof. Dr. Blaha and Prof. Dr. Marks, Thank you for your valuable solutions, I'm using WIEN2k 21 version, In 200 iterations, Grep :GAP case.scf, it is all 0 value. in inm_tau file; 0.40mixing FACTOR for BROYD/PRATT scheme grep :DIS values are oscillating as you can see below it's

Re: [Wien] Supercell calculation with DFT+U potential

The files are probably correct. The statement: "I get lapw1 error" is not enough. Nobody can help with such a statement. We need more details. Am 02.05.2023 um 08:01 schrieb Murat Aycibin: Dear Wien2k User I like to perform supercell calculation with DFT+U. I have built supercell of CuO

[Wien] Supercell calculation with DFT+U potential

Dear Wien2k User I like to perform supercell calculation with DFT+U. I have built supercell of CuO and replaced one of Cu with Y. After that, I rearranged case.inorb and case.indm file like following 1 48 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT,