Hello SIESTA users. I want to optimize the lattice parameters of a tetragonal structure (TiO2) i.e. a and c/a ratio. I know SIESTA can optimize it, but I want to do it manually i.e. total energy vs a and c/a. I want to follow the following steps. 1. First optimized a for fixed c/a. i.e. I will change the value of a and will keep c/a fixed and then I will plot a vs total energy and I will get the optimized a. 2. using the optimized a, I will vary the c/a ratio and will keep a constant. From this I will get the optimized c/a, after piloting c/a vs total energy. Now I will have optimized a and c/a and I will compare this with the experimental values. Am I right?? Please guide me ,m if I am wrong. Thank you
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