[Pw_forum] clarifications regarding structure optimization

[Paolo Giannozzi]

On Wed, 2014-10-01 at 16:58 +0800, janardhan H.L. wrote:

>  to my surprise, releaxed positions were completely different. 

it seems to me that the only major difference is that some
H atoms have formed H2 molecules. The starting configuration
contains pairs of H atoms (for instance, number 5 and 77: use
code "dist.x") at a H-H distance of 0.95 A, while the closest
O atom is at 1.48 A, the closest Sn at 2.36 A, the closest Zn 
at 2.58 A. No surprise that they form a H2 molecule. Are you 
sure about your starting structure?

Paolo
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222