Dear Yuvam please see below.
Il giorno mer 28 ott 2020 alle ore 10:58 Yuvam Bhateja <yuvam...@gmail.com> ha scritto: > Hello experts, > > I have been using Quantum ESPRESSO for my project and now I wanted to > include DFT+U in my calculation. > > I was using lda_plus_u_kind = 0 (which only uses Hubbard_U parameter) > along with Hubbard_J0. > For example- > > lda_plus_u_kind=0 > Hubbard_U(1)=5.0 > Hubbard_J0(1)=0.48 > > Using the above configuration my system converged perfectly. > > I wanted to know if I am doing something wrong here? Will the value of > Hubbard_J0 be even considered if I am using lda_plus_u_kind=0? > why do you think there is something wrong? In order to understand whether J0 makes any difference just try without it and compare the results. > > I wished to replicate the results in other softwares like SIESTA which > only uses rotationally invariant scheme (i.e., equivalent to lda_plus_u=1). > Can I use values of U=5.0 and J=0.48 as mentioned above in other DFT codes? > strictly speaking they are not the same thing (unless J = J0 = 0). here is the reference for J0: PHYSICAL REVIEW B 84, 115108 (2011). But I don't know how similar the results would be. HTH Matteo > > Any suggestions would be very helpful. > > Regards > Yuvam Bhateja > _______________________________________________ > 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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