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