Dear sir, I'm using siesta code to investigate the effect of doping on bandstructure and PDOS of the crystal of tin oxide with tetragonal unitcell. I made a 2*2*2 supercell of it, and replaced one O atom with my dopant. 1. After doping should I find optimized lattice constant or optimized lattice constant of pure structure is acceptable? 2. after doping how can I measure the increasment or decreasment of the structure volume? 2. I plot diagram of Pdos of pure tinoxide with 48 atoms, and I want to shift top of the valance band to zero. But the quantity of energy read from the filename.eig file (5.0578) is different from the value in the diagram of pdos( about 0.6). Why? 2. For shifting the diagram of doped tinoxide, howmuch Should I shift it? As much as pure tinoxide read from the filename.eig or from the filename.eig of doped tinoxide?
Yours sincerely
