On Tuesday 09 May 2006 19:21, Antonio Tilocca wrote: > I was running some tests with the current (May, 7) cvs version of the cp > code, using the same input file, pseudos, etc as in a previous MD run with > the old (pre-qEspresso) cpv code [...] > I have noticed some serious problems with total energy (constant > of motion econt) conservation in a subsequent NVE MD trajectory, which > were not present in the same run with the old code, and are not affected by > the choice of time step, fictitious mass, etc.
please provide a test job -- 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
