Dear Paolo,
that settles at least part of my question; thanks for the clarification.
Bests regards,
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: [email protected]
On 02/04/20 18:23, Paolo Giannozzi wrote:
On Thu, Apr 2, 2020 at 1:15 PM Aldo Ugolotti
<[email protected] <mailto:[email protected]>> wrote:
there were problems with tests with more electrons (e.g. 2s2 2p3
for C)
negative ions are unbound in "plain" DFT: it's a known problem,
independent upon pseudopotentials
Paolo
--
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
--
Aldo Ugolotti, Ph.D.
Post-doc fellow
Materials Science Dept. U5,
Università degli Studi di Milano-Bicocca
via Cozzi 55,
20125 Milano (MI)
Italy
e-mail: [email protected]
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