On Wed, Nov 25, 2015 at 2:49 AM, Alan J. R. Ambrozio <[email protected]>
wrote:
I think this problem is because my structure isn't well relaxed...
>
>
I think this problem is because your structure is not what you think: the
following line is not correct:
ATOMIC_POSITIONS {angstrom}
With this:
ATOMIC_POSITIONS {alat}
your structure looks much better (use xcrysden to visualize the input, or
auxiliary code "dist.x" to see the distances between atoms)
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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