[QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy

[Paolo Giannozzi]

On Tue, May 26, 2020 at 5:43 PM Felix Frontini <
felix.frontini at mail.utoronto.ca> wrote:

I also have a secondary question about scf and nscf estimates of the Fermi
> energy. For the non-magnetic case I have performed a full geometric
> optimization and also have tested convergence with respect to my k-mesh,
> degauss value and basis set size yet when I calculate the DOS it gives me a
> Fermi level that is 1eV lower than for the scf calculation. Is the DOS
> estimate reliable? Why would these not agree?
>

if you do things properly, they agree

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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