[QE-users] Hubbard U correction for Sn atom error

[Iurii TIMROV]

>Can I use this method to insert the U parameter of Tin (Sn) atom? video link: https://www.youtube.com/watch?v=o9gKn9C35Bo


Yes. In the future versions of Quantum ESPRESSO we plan to make this more user-friendly so that this information can be specified in the input file.


> p.s according to this paper<https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a>, Tin atom's band structure is in good agreement with the experimental values when the U parameter is equal to 4 eV for Sn.


Have a look here:

http://theossrv1.epfl.ch/Main/DFTHubbard


Hubbard parameters can be computed using Quantum ESPRESSO (check the HP code).


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 Уранбайгал Энхтөр <uranbaigal_e at mas.ac.mn>
Sent: Wednesday, March 10, 2021 7:39:41 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Hubbard U correction for Sn atom error

Hello!
 I am trying to calculate Li3.9Sn0.1Ti4O12 structure with Hubbard U correction for Ti and Sn atoms inserted in the input file. But as soon as the calculation starts, it stops and turns out error message and the CRASH file says " from set_hubbard_l : error #1 pseudopotential not yet inserted" . On this one youtube video, the person resolves this issue by adding the atom's symbol in the corresponding CASE next to the atoms with the same Hubbard U parameter in the set_hubbard_n.f90 file . Can I use this method to insert the U parameter of Tin (Sn) atom? video link: https://www.youtube.com/watch?v=o9gKn9C35Bo
p.s according to this paper<https://pubs.rsc.org/en/content/articlehtml/2017/ra/c7ra00682a>, Tin atom's band structure is in good agreement with the experimental values when the U parameter is equal to 4 eV for Sn.
Sincerely,
Baigal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210310/91db4528/attachment.html>