On Wednesday 18 February 2004 03:36, Erik Santiso wrote: > I've been trying to run some scf calculations on simple hydrocarbon > molecules using pwscf with vdb pseudopotentials. Before using pwscf, > I was working with the CPMD code. I found that whenever I use a vdb > pseudopotential that was generated with non-linear core correction, > pwscf gives me different results.
and which one is the good one? If you have any evidence that pwscf yields wrong results in a specific case, please submit enough data to allow reproducing the problem (i.e. input, output, pseudopotentials) > I also have trouble converging 'relax' calculations when nlcc is included. this might be an unrelated problem P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
