On Tue, May 26, 2020 at 5:43 PM Felix Frontini < felix.front...@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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
