[QE-users] new hubbard U syntax in QEv7.1

[Iurii TIMROV]

Dear Geng,


Please check this thread: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42583.html


> Is there a step by step tutorial for modifying the pseudopotential?


Good idea, we will do that for the next QE release.


HTH


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 Geng Sun <sungengdft at outlook.com>
Sent: Thursday, December 15, 2022 1:39:18 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] new hubbard U syntax in QEv7.1

Dear QE users,
I am running a QE job using the QE-v7.1.
In the input, I would like to add the Hubbard U on the 4f orbital of Ce,
So I added following lines using the new QE syntax,

HUBBARD (ortho-atomic)
U Ce-4f 4.5

However, pw.x complains that:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     The pseudo for Ce  does not contain labels for atomic orbitals! Please add them by hand in the pseudo.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

It is not clear to me how to modify the pseudopotential file and add the labels.
Is there a step by step tutorial for modifying the pseudopotential?

Thank you very much,
Best,
Geng


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