On Tuesday 11 July 2006 13:24, mnunez at ncsu.edu wrote: > from cgramg1_k : error # 1 > negative or zero norm in S
S is the overlap matrix in the Ultrasoft pseudopotential formalism. It has to be positive definite. Likely one (or more than one) of the pseudopotentials is bad Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
