[Pw_forum] Geometry optimization generates same coordinates

[Paolo Giannozzi]

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