On Fri, Jul 10, 2020 at 6:31 PM Coralie Khabbaz <[email protected]>
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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
