mohnish pandey wrote: > Dear PWSCF users, > I am doing relaxed calculation for gold nanofilm. I am trying to get > the result of an experimental paper computationally. The calculation > is for (001) surface. The reference is > > > " Phys. Rev. Lett. 82, 751?754 , Thickness Induced Structural > Phase Transition of Gold Nanofilm" > > But I am not getting any surface transition from (001) to (111) . You can not, for sure, obtain a phase transition from the surface (001) to (111) just by relaxing (001) surface. Because the relax calculation results the optimal geometry at certain conditions.
However, you can do something in similar to experiment by considering the different structural phases that corresponding to different thickness gold nanofilms, in your case. With these structural phases, you can relax models to obtain the optimal geometry under certain conditions, and then you can have a full picture of phase diagram at different conditions. General ideals can be referred in some papers relating to pressure induced phase transition of Prof. Scandolo, ICTP. http://users.ictp.it/~scandolo/publications.htm Good luck Linh ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
