[Pw_forum] question about the Hg pseudopotentiel

Paolo Giannozzi giannozz at nest.sns.it
Wed Dec 1 20:33:23 CET 2004

On Tuesday 30 November 2004 04:42, Shaorui Sun wrote:

> when I produce the pseudopotential for the Hg atom [...]
> in the pseudopotential output file, there is a warning as follows:
> ------------------------------------------------
>      from ld1 : error #        -1
>      warning: convergence not achieved
> [...] What is the matter, is it a fatal warning, and how can I solve it? 

it is a warning that should not be ignored. Maybe you can reach 
convergence by simply increasing the number of scf iterations;
in that case you can proceed to the usual checks of the quality
of the pseudopotential. Otherwise, check carefully that all steps
are correctly performed, that all results are sensible, and note
that the 6p orbital of Hg is weakly bound on the ground-state

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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