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