Dear Soumyakanta, if you only use Ueff you don't need any J. Use lda_plus_u_kind = 0. With this choice you can also use Hubbard_J0. This is the one from PRB 84, 115108 (2011). with lda_plus_u_kind = 1 you can use Hubbard_U and Hubbard_J. This is the implementation most common in literature (see Liechtenstein, et al. PRB 1995). Best regards,
Matteo Il giorno mar 4 mag 2021 alle ore 07:04 SOUMYAKANTA PANDA via users < users@lists.quantum-espresso.org> ha scritto: > Hi users, > I want to calculate the magnetic properties of a system by > taking > Ueff = U - J value. To do this which Hubbard parameter should i use > Hubbard J0 or Hubbard J, and what is the basic difference between these two > parameters ? > > Regards, > Soumyakanta Panda > Research Scholar > Nano Magnetism and Magnetic Materials Laboratory > IIT Bhubaneswar, India > > ------------------------------ > *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. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Matteo Cococcioni Department of Physics University of Pavia Via Bassi 6, I-27100 Pavia, Italy tel +39-0382-987485 e-mail matteo.cococci...@unipv.it <lucio.andre...@unipv.it>
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