Hello SIESTA user, I am doing the calculation of ortho-rhombic CaRuO3, Pnma space group. How I find the relax crystal structure.?? Actually I started with some initial lattice paramter and atomic positions and using the MD.VariableCell .true. after relaxation although i am getting the lattice parameter in nice agreement. But the atomic positions changes too much. Especially the Ca and the oxygen.
I really dont understand why the position changes too much. So I hope if anybody have done ortho-rhombic structure, kindly guide me. Bipul Rakshit
