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