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
