Is your software DL-POLY? Which is specifically the problem you are having with the initial configuration?

yes exactly.

Have you some ideas

Thank you

Mohmed, can you specify your problem to Nicolás? Otherwise it will be hard for him to help.

Mohamed,

Yes, I do have some ideas since I've recently (a few days ago) started working on a ZnO simulation with DL-POLY. In order to help you I need to know more or less which are the problems you are facing. At first, what you need is to generate the ZnO structure with an appropriate size. The starting structure conforms one of the input files for DL-POLY, named CONFIG file. After that you need to specify the force fields you want for the calculation, which is done through the FIELD input file. Finally, a CONTROL input file needs to be created, in which you will set several simulation parameters. Detailing each of these things would take several lines, so please try to further specify your problem. May be these references will help you as starting points:

- http://silicon.physics.buffalo.edu/~dbkirby/hznocomplete.html

- J. Phys. D: Appl. Phys. 44 (2011) 505301 (http://dx.doi.org/10.1088/0022-3727/44/50/505301)

- J. Cryst. Growth 311 (2009) 4034 (http://dx.doi.org/10.1016/j.jcrysgro.2009.06.034)

Regards.

Thank you very much

I will try using this references

Thank you