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

[Felix Frontini]

Hi Paolo,

Thanks, I checked again and my basis set cutoff was too low and now the two agree.
Best,

Felix Frontini
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: May 26, 2020 12:09 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200528/97d624c1/attachment.html>