Francesca Costanzo wrote: > The error looks like: > ------------------------------------------------------------------------- > WARNING: integrated charge= 476.79997686, expected= 490.00000000 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from electrons : error # 1 > charge is wrong > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > --------------------------------------------------------------
some errors are self-explaining, others are not and may originate from errors in data or peculiar conditions that are impossible to locate and pinpoint on the basis of the error mesage alone. This error belong to the second case, so more information is required Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
