Re: [Wien] LDA+U +SOC calculations

<wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] LDA+U +SOC calculations Why not running both at the same time (runsp_lapw -so -orb)? Is there any problem about it? Karel --- x --- dr. Karel Vyborny Fyzikalni

Re: [Wien] LDA+U +SOC calculations

Why not running both at the same time (runsp_lapw -so -orb)? Is there any problem about it? Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 20 Mar 2018, Xavier Rocquefelte wrote: Dear Sylwia I will give you a

Re: [Wien] LDA+U +SOC calculations

Dear Sylwia I will give you a chemist answer, which appears to work properly in many cases. If you have 3d elements, the crystal field (CF) is usually larger than SOC, thus I will do first orb, and then include SO. If you have 4f elements, the SOC is usually larger than the CF, thus I

[Wien] LDA+U +SOC calculations

Dear Mr Blaha and others, my question seems to be trivial and I am sorry about that, but I cannot find clear answer: what should we do first: calculations with SOC (without orb) and then include orb or calculations with orb (without SOC) and then include SOC? Best regards, Sylwia