How to get partial charges on each atom during each MD cycle.
Posted: Thu Jul 11, 2024 9:52 am
Dear Users
I need partial charges or charges on each atom at the end of each molecular dynamics simulation step. As per the manual, when LORBIT is set, VASP performs a post-processing step of the Kohn-Sham (KS) orbitals to decompose the KS orbitals, e.g., the on-site charge density or on-site magnetic moments due to the spin degrees of freedom. From this the approximate total charges can be computed. But this is done only once and that too at the end of the MD simulations. However, I need the partial charges values at the end of each MD cycle.
Is it possible to get such information from the VASP program? If yes, how do we get it?
Thanking you
I need partial charges or charges on each atom at the end of each molecular dynamics simulation step. As per the manual, when LORBIT is set, VASP performs a post-processing step of the Kohn-Sham (KS) orbitals to decompose the KS orbitals, e.g., the on-site charge density or on-site magnetic moments due to the spin degrees of freedom. From this the approximate total charges can be computed. But this is done only once and that too at the end of the MD simulations. However, I need the partial charges values at the end of each MD cycle.
Is it possible to get such information from the VASP program? If yes, how do we get it?
Thanking you