Dear all, I try to optimize the lattice parameter of different compounds, i fit with ev.x, the problem is that only in the case of compound MgO, it gives me no result???!!!!!!!! ############################################
[***@*** MgO_cc]$ ../../../bin/ev.x ???? Lattice parameter or Volume are in (au, Ang) > ???? Enter type of bravais lattice (fcc, bcc, sc, hex) > bcc ???? Enter type of equation of state : ???? 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 4 ???? Input file > mgo.etot_vs_alat ############################################# There is any idea?? any suggestion will be appreciated. Thanks -------------------------------- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia -------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121201/666831d6/attachment.html