We are going to find the structural evolution for a metallic nano-cluster supported on geraphen in low temperature. Some physical quantities such as Debye temperature, Diffusion coefficient in low temperature due to time scale problem can not be handled by pure Molecular dynamics simulation method. However, with Monte Carlo approach we lose the details of the dynamics. In addition we are going to find the temperature at which the nano-cluster melts.Could the CP code in Quantum Espresso and the temperature that defines in the input file help us to study the system at very low temperatures and its decomposition at the melting point. We appreciate any comment on the issue in advanced. Many Thanks,
Farid -- Dr. Farid Taherkhani Assistant Professor Department of Chemistry Razi University Kermanshah, Iran Tel: +98-831-4274569 Email: f.taherkhani at razi.ac.ir -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/60e0f6a2/attachment.html