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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 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of SOUMYAKANTA PANDA via users <users@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. ________________________________ Disclaimer: This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited.
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