Dear Mr. Nisihara,
I want to calculate bandstructure of a GaN nanowire. I have constructed the nanowire by deleting atomes from a large supercell. Then I looked for ecutwfc, k point convergence. Now I have performed a vc-relax calculation. I want to do a final scf calculation before bands calculation. Now, my confusion is this: do I need to extract optimized info from vc-relax output or it will be used automaticlly by the scf calculation ?? I see by clicking the input file that it is the same as before the vc-relax calculation
Regards
Thank you sir
At the end of vc-relax calculation, SCF calculation is automatically performed with optimized structure.
Thus, there is no need to calculate SCF by yourself.
When you perform band or DOS calculation after vc-relax, optimized structure is adopted
even if input file includes not-optimized structure.
If you want to calculate SCF explicitly after vc-relax,
you have to create a new project with optimized structure:
Result -> OPT.movie -> New Project