[Pw_forum] question about the core charge

Paolo Giannozzi giannozz at nest.sns.it
Mon Nov 29 10:32:36 CET 2004

On Monday 29 November 2004 10:06, Shaorui Sun wrote:

> when I use the pwscf to calculate the HgS crystal,there is a warning
> occurring before the 1st iteration as follows: warning: negative or
> imaginary core charge    -0.000077    0.000000 who can tell me what
> is the matter, and how can I solve it?

see http://www.democritos.it/pipermail/pw_forum/2004-July/001127.html
(you can ignore the warning, anyway)

To everybody: in the home page www.pwscf.org, under "Users' forum",
there is a link  "Search Archive". Use it before posting: your questions 
might have been already answered (I followed this link and typed 
"pw_forum negative charge" to find the above message)


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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