Re: [Wien] SEVERE BUG in WIEN2k_23.1

Thank you very much for the report. The updated param.inc file was missing. Please copy the attached file into SRC_cif2struct. A new version of tar files is on the server. Best regards Peter Blaha Am 08.03.2023 um 23:34 schrieb Yun Yiu: Hi Dr. Blaha There is a compilation error in

[Wien] XSPEC by using HF and TB-mBJ

Dear Wien2k users, I have simulated XANES of compounds by using both HF (alpha=0.05) & TB-mBJ. The difference between two come in the following way; (1) XSPEC using HF remain distributed up to 3 eV (2) XSPEC using TB-mBJ remain distributed up to 16 eV For both the cases, I have used

Re: [Wien] XSPEC by using HF and TB-mBJ

Of course you have to increase NBAND in case.inhf when you calculate the eigenvectors for XANES (or in the last iteration). It will make the hf step considerably more expensive. Am 09.03.2023 um 12:03 schrieb shamik chakrabarti: Dear Wien2k users,         I have simulated XANES of

Re: [Wien] XSPEC by using HF and TB-mBJ

Ok Sir...thank you...I understand! On Thu, 9 Mar 2023 at 21:46, Peter Blaha wrote: > Of course you have to increase NBAND in case.inhf when you calculate > the eigenvectors for XANES (or in the last iteration). > > It will make the hf step considerably more expensive. > > Am 09.03.2023 um