[QE-users] SCF calculation with no convergence

[BRUNA NÁDIA NEVES DA SILVA]

Dear Prof. Marcelo,

Thank you for the help message. Interestingly, smearing helped in the
convergence, even using mixing_beta at default values.

Regarding the ecutrho: on the Input File Description site for pw.x, a
larger ecutrho is recommended for USPP (about 8x to 12x ecutwfc, I usually
put 10x ecutwfc). Although ecutrho for PAW-PP is often 4x ecutwfc, I'll do
convergence tests to better adjust this variable.
My first point is only to make sure that a single scf convergence is
obtained. Probably, in the vc-relax calculations, Na atoms in my structure
will be moved and other variables (such as smearing) will be analyzed again.

Kind regards,

Bruna
-- 
Dra. Bruna Nádia Neves da Silva
(ORCID: 0000-0002-8806-5903)
*Grupo de Físico-Química de Sólidos e Interfaces*


* www.ufjf.br/gfqsi <http://www.ufjf.br/gfqsi> Universidade Federal de Juiz
de Fora CEP 36036-330 Juiz de Fora - MG -Brasil*
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