[Pw_forum] clarifications regarding structure optimization

[ASAKURA, Hiroyuki]

On 2014年10月1日 20:55:48 JST, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>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

-- 
ASAKURA, Hiroyuki (Mr.)
Designated Research Associate
Synchrotron Radiation Research Center, Nagoya University, Japan
h.asakura at nusr.nagoya-u.ac.jp
http://orange.nusr.nagoya-u.ac.jp

Beamline staff
BL5S1 (Hard X-ray XAS), Aichi Synchrotron Radiation Center
Aichi Science and Technology Foundation, Japan