LOCPOT = local_energy.dat

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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Ryan_McAvoy
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Joined: Tue Feb 03, 2015 2:19 pm

LOCPOT = local_energy.dat

Post by Ryan_McAvoy »

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?
Neil Drummond
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Location: Lancaster
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Re: LOCPOT = local_energy.dat

Post by Neil Drummond »

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.
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