Assume you started with a non-spinpolarized calculation (i.e. NSPIN=1
in the inputcard) and have already a converged potential. If you now
want to perform a calculation with NSPIN=2, e.g. because you want to
- perform a magnetic calculation or
- include spin-orbit coupling
you can start from the potential you already have and use the script modifypotential.py to adopt the potential file to NSPIN=2.
Usage:
- execute the script in your folder of the NSPIN=1-calculation, i.e. where the potential-file and inputcard are stored.
- Choose option (13) Nspin=1 -> 2
- Choose option ( 0) Stop and Save
- find the updated potentials in the newly created file potential_new. Use this as the potential-file for your NSPIN=2-calculation.