On Wed, 2013-01-16 at 10:28 +0200, Helen Eisenberg wrote: > from electrons : error # 1 > charge is wrong: smearing is needed > [...] Why is this error occurring?
why exactly I don't know (one should have a look at the exact options and at what exactly the code does) but I know for sure that this happens when you try to treat a metallic system, or one that has a degenerate HOMO, as an insulator. You need to treat it as a metal (i.e. with a smearing) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
