In the *.outmol ffile one sections starts with: Eigenvalues (au), occupations, and MO coefficients:
and there is a table with these with the eigenvalues, occupation, and eigenvectors. The eigenvalues are the energy of an orbital and the eigenvalues are the MO coefficients for the basis function of the selected basis set.
I have a periodic system named graphitic carbon nitride. I need to get decomposed p orbitals, i.e. px, py, and pz, of different elements. I used castep and calculated band structure as well as DOS and PDOS. But I couldnt get px, py, pz. Is there any way to have these in our calculation in material studio?