Tetragonal structure optimization
Posted: Tue Apr 22, 2008 5:08 am
Hi
I want to optimize the lattice parameters ( a and c/a) of a tetragonal structure manually. VASP can do it using some options, but I want to do it manually i.e. total energy minimization. I will be very thankful, if you someone let me guide that how can I proceed and how to optimize a and c/a of a tetragonal structure.
Thank you
I want to optimize the lattice parameters ( a and c/a) of a tetragonal structure manually. VASP can do it using some options, but I want to do it manually i.e. total energy minimization. I will be very thankful, if you someone let me guide that how can I proceed and how to optimize a and c/a of a tetragonal structure.
Thank you