[QE-users] HP code: Noncollinear SOC

[Iurii TIMROV]

Dear Ritwik,


Indeed, in QE v7.2 the HP code does not support noncollinear spin polarization including SOC. However, soon it will be available (stay tuned).


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: Ritwik Das <ritwik.das at c2n.upsaclay.fr>
Sent: Sunday, May 21, 2023 3:22:24 PM
To: users at lists.quantum-espresso.org; Iurii TIMROV
Subject: [DFT+U] HP code: Noncollinear SOC

Dear Iurii and QE users,

I am writing about an issue I encountered while attempting to calculate Hubbard 'U' parameters using  `hp.x` of QE v7.2.

Firstly, I am aware that this code successfully works for both non-polarized (nspin=1) and spin-polarized (nspin=2) calculations, which is excellent.
However, I have difficulty obtaining Hubbard 'U' values for spin-polarized calculations with noncollinear magnetization (`lspinorb=.true., noncolin=.true.`).
Specifically, an error message is generated, stating:

```
Error in routine hp_ns_trace (1):
     This lda_plus_u_kind is not supported
```

Based on this error, it appears that the current version of the `hp.x` code does not support noncollinear spin-orbit-coupling (SOC) calculations for the `lda_plus_u_kind=1` (this value is read from SCF output) case.
Could you kindly confirm if my understanding is correct?

Given this situation, I would greatly appreciate any suggestions or guidance you can provide on calculating Hubbard 'U' parameters self-consistently for noncollinear SOC calculations.
Your expertise and assistance in resolving this matter would be immensely valuable.

Thank you very much for your time and attention to this matter.

Best regards,
Ritwik DAS
---
=======================================
Mr. Ritwik DAS<https://www.linkedin.com/in/dasritwik/>
Centre for Nanosciences and Nanotechnologies (C2N)<https://www.c2n.universite-paris-saclay.fr/en/>
CNRS<https://www.cnrs.fr/> / Université Paris-Saclay<https://www.universite-paris-saclay.fr/en>
Department: Physics
tel : (+33) 01 70 27 04 19
10 Boulevard Thomas Gobert
91120 Palaiseau - Paris, FRANCE
== ritwik.das at c2n.upsaclay.fr<mailto:ritwik.das at c2n.upsaclay.fr> =================
== ritwik.das at universite-paris-saclay.fr<mailto:ritwik.das at universite-paris-saclay.fr> ==========


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