Re: [Wien] LDA+U calculations at with U at selected atoms

*From:* Wien on behalf of david yang *Sent:* Thursday, December 5, 2019 10:39 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* [Wien] LDA+U calculations at with U at selected atoms Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look

Re: [Wien] LDA+U calculations at with U at selected atoms

, December 5, 2019 10:39 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LDA+U calculations at with U at selected atoms Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials

[Wien] LDA+U calculations at with U at selected atoms

Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials. (i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine. 1 1