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Hi Paolo,</div>
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Thanks, I checked again and my basis set cutoff was too low and now the two agree.</div>
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Best,</div>
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Felix Frontini</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>Sent:</b> May 26, 2020 12:09 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy</font>
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<div dir="ltr">On Tue, May 26, 2020 at 5:43 PM Felix Frontini <<a href="mailto:felix.frontini@mail.utoronto.ca">felix.frontini@mail.utoronto.ca</a>> wrote:</div>
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<div dir="ltr">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?
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if you do things properly, they agree</div>
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Paolo<br clear="all">
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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