[Pw_forum] Spin-Orbit coupling on Bi iron garnet

Federico Iori federico.iori at u-psud.fr
Tue Jul 5 17:41:14 CEST 2016

Dear PW'ers 

I have a problem in converging a calculation with SO coupling on a large system of Bi3Fe5O12 (BIG).. (nomen omen). 

I am doing a calculation with addiction of Hubbard U on Fe d- orbitals, and SO on Bi atoms only 
thus full relativistic pseudo on Bi and scalar relativistic pseudos on Fe and O species. 

Naively I tried differents solutions: 

1. SCF SO + U calculation from scratch with 
2. SCF SO+U calculation from a previous spin polarized GGA+U calculation (nspin=2, startingpot=file to read the precalculated density). 

In all the cases my total energy after even 1000 electronic steps is still oscillating and not converging at all, as the magnetic moments thou. 
I tried to reduce the mixing_beta even to 10^-5 without any improvement as well. 

BTW, I did a similar calculation on a similar system, YIG substituting the Bi with the Y without encoutering any issues in the SO calculation. 

For that I am asking you some help because I do not understand if I am doing something really wrong or not. 

I attach the input file in the mail. 

Many thanks for the support. 

Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 

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