On Fri, 2014-01-31 at 18:03 +0100, Thomas Brumme wrote: > you have set "nstep = 1" which means that the code just > performs one step of ionic relaxation. > Thus, the output geometry is "the same"... > Try increasing nstep.
good advice, but before increasing nstep, it is wise to have a more careful look at atomic positions. There must be something wrong with them: forces on some atoms are exceedingly large. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
