I reproduced the problem. There is a bug, we will fix it and commit to the development version of QE on Gitlab.
Meanwhile, to overcome the problem, just list Br and Cs at the end of the ATOMIC_SPECIES card and change the labels of the starting_magnetization to represent the new order of atomic types. This solves the problem. Thanks for reporting the issue! Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of Daniel B. Straus <[email protected]> Sent: Thursday, September 22, 2022 6:09:36 PM To: [email protected] Subject: [QE-users] Hubbard error in dos.x and projwfc.x Hi, I am trying to compute the dos and pdos, but am getting the following error when running either dos.x or projwfc.x: Error in routine offset_atom_wfc (1): Hubbard manifold with zero occupations is not allowed SCF runs correctly and completes fine. I am using v7.1. I tried applying patches 1946, 1948, and 1951 from the development branch, but the error still occurs. Sample input to reproduce the error is located here: https://drive.google.com/drive/folders/1hfVNjDqyk7uudmSdFoGMcABlypG7pP1T?usp=sharing I am not sure if this is a bug or user error on my part. Thank you for your help! Daniel Daniel Straus Postdoctoral Research Associate Department of Chemistry Princeton University Frick Laboratory A09 Princeton, NJ 08544 [email protected]<mailto:[email protected]>
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