[QE-users] Error regarding LDA+U+SOC calculation

[Iurii TIMROV]

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> It shows - " forces in full LDA+U  scheme are not yet implemented".


This is not an error. I think that from the message above it is clear enough why you cannot computed forces with DFT+U+SOC.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of SOUMYAKANTA PANDA via users <users at lists.quantum-espresso.org>
Sent: Tuesday, December 22, 2020 7:44:50 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Error regarding LDA+U+SOC calculation

Dear Quantum espresso community

I found an error while doing scf with spin orbit coupling and Hubbard interaction with LDA potential.
It shows - " forces in full LDA+U  scheme are not yet implemented".
I have added noncoline =.true. along with lspinorb =.true. and lda_plus_u_kind =1. In my input file but getting error in the output file.

Kindly suggest me something to get rid of this kind of error.

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