Thank you very much for this valuable information. I wanted to know how do I know in what orbital how much U parameter I should provide. In QE, there's only one option of Hubbard_U and not any orbital specific data. But in other programs like SIESTA, I had to put U and J value for each orbital, 3d and 4s in case of Cr. Suppose I used U=5 in QE, how should I know what value should I use for SIESTA? If I use U=5 for 3d in SIESTA, what should I use for 4s as it is also one of the outermost orbitals.
Regards Yuvam On Wed, 28 Oct 2020, 5:03 pm Matteo Cococcioni, <[email protected]> wrote: > > Dear Yuvam > > please see below. > > > Il giorno mer 28 ott 2020 alle ore 10:58 Yuvam Bhateja <[email protected]> > 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 [email protected] >> 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 [email protected] <[email protected]> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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