Re: [Wien] LDA+U, spin up and down

I assumed atoms 1-4 are Lu. The others are oxygens, which depending on their neighborhood to Fe have a small up/dn (but in total AFM) moment. Am 05.03.2020 um 13:38 schrieb Laurence Marks: Sorry to disagree with Peter, but I doubt that the Lu are close to right. I assume that atoms 10-13 are

Re: [Wien] LDA+U, spin up and down

Sorry to disagree with Peter, but I doubt that the Lu are close to right. I assume that atoms 10-13 are Lu; 0.3 is much too large. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] LDA+U, spin up and down

Thank you very much Prof. Blaha. I will try to follow all recommendations. Regards Ali -Original Message- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, 5 March 2020 10:02 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien]

Re: [Wien] LDA+U, spin up and down

Your :MMI and the :MMT look absolutely ok. The Lu are basically non-magnetic, the O seem to behave antiferromagnetically. It means you should have the same number of spin-up and dn electrons, i.e. you have the same occupations and thus should have a gap in both spin-directions. Maybe you