[QE-users] Infinity values in epsi and epsr files

[Lorenzo Paulatto]

Dear Olga,
graphene is a metal, and should be treated as such: set a finite amount of smearing. Also, your cutoff is probably too small, your k-points grid is definitely too coarse (especially to compute higher order properties such es dielectric constants), I would use 32x32x1. The conv_thr is several orders of magnitude too large to have a reasonable result in any non-variational quantity (i.e. anything except total energy).

I also think that epsilon.x does a standard perturbation theory calculation, which requires a large amount of empty bands to converge (but I may be wrong).
regards
--
Lorenzo Paulatto - Paris
On Dec 18 2021, at 4:36 pm, Olga Sedelnikova <o.sedelnikova at gmail.com> wrote:
> Dear quantum espresso experts,
>
> I tried to estimate ONCV PP for graphene band structure and dielectric tensor calculations. Bands and DOS were good, however, epsilon.x returned epsi.dat and epsr.dat files with infinity values.
> I used options nosym[=.true. and noinv=.true. for nscf calculations. ibrav=0 option was used because I need to enlarge unit cells in x and y directions independently of each other for further calculations.
> I am attaching the input file with the mail.
>
>
> I really appreciate any help you can provide.
> Olga Sedelnikova
> Nikolaev Institute of Inorganic Chemistry of SB RAS
>
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