[QE-users] second scf calculation in relax calculation not converging

[Paolo Giannozzi]

On Fri, Jul 10, 2020 at 6:31 PM Coralie Khabbaz <khabbaz.coralie at gmail.com>
wrote:

     negative rho (up, down):  1.877E+02 1.832E+02

     estimated scf accuracy    <   36291.44935321 Ry

These numbers are completely absurd. Your calculation is completely wrong,
presumably due to an incorrect structure

P.
-- 
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
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