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
---------------------------------
Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now.
