LOCPOT = local_energy.dat
Posted: Mon Mar 02, 2015 4:11 pm
Is the data in local_energy.dat equivalent to the LOCPOT total local energy calculated by VASP or do I need to have local_energy.dat output for every particle and then sum them?
Dear Ryan,
The data written to local_energy.dat by CASINO is information relating to the cusp-correction scheme for Gaussian orbitals. It is a single-orbital "local energy": see J. Chem. Phys. 122, 224322 (2005). It is not obviously related to the true local energy.
I've never used VASP, but I will guess that "LOCPOT" is the local part of the electron-ion potential energy (as opposed to the nonlocal pseudopotential energy).
Best wishes,
Neil.