On Dec 3, 2011, at 9:39 , giacsport at libero.it wrote: > The structure is the experimental one I found from a previous paper > and it was optimized with Gaussian PBC
are you sure? it yields very high forces and a very large stress. It also has just 2 symmetries. Reminder to everybody reporting problems: - if you use pseudopotentials from www.quantum-espresso.org, please do not change the names of pseudopotential files - please always report the version of QE you are using P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222