On Wed, 2013-12-11 at 07:12 -0800, Reza Behjatmanesh-Ardakani wrote: > 1- For preparing the input file, if you introduce a symmetry in your > input's structure, only original particles > should be defined in the input file. Is it right?
no: you need to supply all atoms in a unit cell. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
