Dear Bhamu,
you better use two different kinds for the Fe in octahedral sites: one for
2+ the other for 3+. they are likely to have different U's as well.
Matteo
Il giorno mer 1 dic 2021 alle ore 11:34 Dr. K. C. Bhamu
ha scritto:
> Dear Dr. Matteo,
>
> Thank you very much for the quick respon
eople.epfl.ch/265334
> --
> *From:* users on behalf of
> Matteo Cococcioni
> *Sent:* Wednesday, December 1, 2021 9:47:06 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] convergence issue in DFT_U+V calculation
>
> the fourth
Dear Dr. Matteo,
Thank you very much for the quick response.
Yes, I am doing vc-relax in between each step. Doing vc-relax without
adopting geometry information from the previous run. I am only supplying
the HP file containing U+V obtained from the previous run for the vc-relax
for the next step
f Matteo
Cococcioni
Sent: Wednesday, December 1, 2021 9:47:06 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] convergence issue in DFT_U+V calculation
the fourth iteration does not look too good to me as the U for Fe2 is suddenly
going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own.
the fourth iteration does not look too good to me as the U for Fe2 is
suddenly going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are
of the same kind (3+)? The system is for sure
a mixed valence one but I don't remember how this matches its magnetic
struc
Dear Iurii,
This is from the calculation without nbnd in QE input file (QE input and HP
input are supplied at the end of this email).
I am trying to get a converged value of U+V. Up to four steps, all the
calculations seem to be fine (other than the converged value of U+V). But
in the 5th step, I s
