Dear Mr Nishihara,
I have some confusions, Please help me if I am incorrect.
1.When I relax any crystal (from cif) , then I do subsequent calculations , Doesn't it use automatically the relaxed co-ordinates from pwscf.save ? Or do I need to create a new project from relaxed co-ordinates?
2. I used the relaxed crystal to create a supercell, Like before Isn't it automatically used the relaxed co-ordinates of the bulk ?
3. Is there a way to plot pDOS , nDOS in BURAI ?
I have a question about saving the resulted plots. How can we save the plots in another formats? By using snapshot icon, we just have a simple print-screen.
If you want high accuracy, use much #k-point.
#k-point depends on the accuracy that you want.
I intend to investigate electronic structure
It depends on your purpose.
Mr. Nishihara , Does it matter much if I relax with few k-points instead of a dense k-point ?
1. Relaxed coordinates is automatically used, for DOS and Band calculations.
2. You have to create new project with relaxed coordinate, before creating a supercell.
3. BURAI cannot plot pDOS for each orbital.