[Pw_forum] Questions on the warning message from relax calculation

[Paolo Giannozzi]

On May 15, 2012, at 18:51 , Tram Bui wrote:

>  I saw the message below
>      WARNING: integrated charge=  1020.00000000, expected=   
> 1021.00000000

if there is one electron missing during self-consistency, the code  
stops.
if the code didn't stop, everything should be fine. Maybe you have seen
it in exrapolation between optimization steps.

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