orthorhombic lattice parameter optimization
Posted: Thu Nov 01, 2012 3:56 pm
Hi,
i would like to optimize my PtSi orthorhombic structure. How can i optimize lattice parameters of my structure. If i use volume=(a^3)*(b/a)*(c/a) how would the Kpoints file looks like. Should the second and third terms be much bigger than the first parameter in the Kpoints file.
Thanks.
i would like to optimize my PtSi orthorhombic structure. How can i optimize lattice parameters of my structure. If i use volume=(a^3)*(b/a)*(c/a) how would the Kpoints file looks like. Should the second and third terms be much bigger than the first parameter in the Kpoints file.
Thanks.