I am facing trouble to plot each $d$ orbitals projected density of states from VASP output, firstly taking DOSCAR I used VASPKIT package, and I extracted PDOS_UP.dat and PDOS_DW.dat file which contains $s$, $p_x$, $p_y$, $p_z$, $d_{xy}$, $d_{yz}$, $d_{z}^2$, $d_{xz}$,$d_{x^2-y^2}$ orbitals contri...

I am currently training a force field using machine learning techniques. One way to test the performance of the ML model is to use the force field for a production run (= molecular dynamics) and taking snapshots. For each snapshot a single point calculation (=DFT) should be performed. Then energi...