Dear Wien2k users,
When we consider Zr (hcp) in a tetragonal or orthorhombic lattice, we have to consider the c/a optimization. Now, we can consider Zr in tetragonal lattice with 1 or more than 1 equivalant point also. But both these structures are tetragonal. Now the difference ENE(Zr, hcp)-ENE(Zr,tetragonal, one equivalent position) and ENE(Zr,hcp)-ENE(Zr,tetragonal, more than 1 equivalent position ) both would be different (after c/a optimization...) Both are the measure of the lattice stability for a tetragonal lattice. In both the cases I get a smooth variation of energy and c/a % change. But I am not sure which one to take. There should be only one value of lattice stability irrespective of 1 atomic position or more than 1 positions. Am I right here? What should be the right approach? I envisage the following approach 1. c/a optimization. 2. With the equilibrium lattice parameters, force minimize using mini 3. With the equilibrium lattice parameters and equilibrium atomic positions, get the energy vs c/a. plot Is the approach right? Suddhasattwa Ghosh -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/0284f7c8/attachment.htm> -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: ATT00033.txt URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/0284f7c8/attachment.txt>