On Tuesday 04 July 2006 12:59, Ezad Shojaee wrote: > I wanted to know that shouldn't we specify the displacements > of atoms in the input file?
you can if you really want to (and know how to do it) but it is not needed: the code will automatically calculate appropriate displacement patterns Paolo -- 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
