LOCPOT = local_energy.dat
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Ryan_McAvoy
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- Joined: Tue Feb 03, 2015 2:19 pm
LOCPOT = local_energy.dat
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?
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Neil Drummond
- Posts: 117
- Joined: Fri May 31, 2013 10:42 am
- Location: Lancaster
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Re: LOCPOT = local_energy.dat
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.
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.