[Pw_forum] SCF Convergence problem in all-electron calculation of ld1.x

[Paolo Giannozzi]

On Jan 12, 2012, at 5:58 , WF wrote:

> I cannot complete all-electron calculation of C with configuration
> "[He] 2s2 2p3"

negative ions are not bound in DFT

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222