[QE-users] scf of organic molecule does not converge

[Paolo Giannozzi]

It works decently well if you add a smearing (and a few more bands, but
this is done automatically):
   occupations      = 'smearing'
   smearing         = 'gaussian'
   degauss          = 0.01

Paolo

On Wed, Jun 23, 2021 at 8:12 AM Haoran Wang <whr1130 at gmail.com> wrote:

> Hi QE users,
>
> I have been trying to run the scf of a molecule below for many days. It
> never converged. The configuration is from Gaussian optimization, so it
> should be sensible. I did try other configurations obtained from MD
> simulations and still no convergence. I tried different pseudo-potentials
> (PBE-PAW, PBE-US, LDA-US) and also tried tuning the parameters
> (mixing_beta, mixing_mode, ecutrho...), still no convergence. Could
> somebody help me and see why this happens?
>
> Thanks,
> Haoran Wang
> Utah State University
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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