Submitting all calculations at once

Submitting all calculations at once

VC-Relax -> Relax -> SCF | -> nSCF -> DOS/PDOS

| -> Band Structure

It is important to remember that we are not going to give the cell parameters and Atomic positions in the input for "relax" calculation (agbise2_r3m1.relax.in). Same point has to be noted for other calculations as well. Also, for bandstructure and dos, pdos calculations I have assumed that you have created separate directories (in order to avoid wavefunctions being overwritten for the case of bandstructure and dos, where dos calculations require NSCF and bandstructure needs bands calculation).

bands.sh is ...