[QE-users] Hubbard error in dos.x and projwfc.x

[Iurii TIMROV]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Daniel B. Straus <dstraus at princeton.edu>
Sent: Thursday, September 22, 2022 6:09:36 PM
To: users at lists.quantum-espresso.org
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
dstraus at princeton.edu<mailto:dstraus at princeton.edu>

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