partial_dos

Fast and easy evaluation of VASP density of states (DOS) calculations can be done with this program. How a DOS calculation can be done, can be see in the respective (wiki page)[https://github.com/Trebonius91/utils4VASP/wiki/Density-of-States]. Note that the atom/orbital resolution must be turned on with the LORBIT=11 keyword!

The POSCAR and DOSCAR files of the DOS calculation are needed for the evaluation.

Simply execute the program with one of the following keywords, determining the parts of the system that shall be evaluated:

• -element=[list of elements] Choose all atoms of one or several elements in the system which DOS shall be summed up. Example: -element=C,H or -element=all (choosing all atoms in the system).
• -index=[list of indices] Choose certain atoms based on their index (starting from 1). Example: -index=15,283,302.
• -orbital=[identifiers] After the atoms were chosen with -element or -index, choose the orbitals you want to consider in the DOS. In the simplest case, all orbitals can be chosen withe the option -orbital=all, or one or several of them can be chosen, for example -orbital=s,px,d (choose the s-orbital, the px orbital and all d orbitals of the chosen atoms). Thus, you can either choose all orbitals of a certain angular momentum (s, p or d) or make the choice more narrow (with respect to p and d orbitals): px, py, pz for p-orbitals, dxy, dyz, dxz, dz2, dx2y2 for d-orbitals.

Note that always atoms and orbitals must be chosen explicitly! Else, the program exits with an error. If you simply want to add up the DOS of the whole system, give the keywords -element=all and -orbital=all.

After execution, the partial DOS of the chosen atoms and orbitals is written to file dos_partial.dat. If the calculation was spin-polarized, the file will contain two columns: alpha and beta. Further, a second file dos_part_sum.dat with the sum of both spins is written in that case. Further, the total DOS is written to files dos_total.dat and dos_tot_sum.dat with the same logic as for the partial DOS.