what is the energy reference of eigenvalues and potential?

Queries about input and output files, running specific calculations, etc.


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cpp6f
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what is the energy reference of eigenvalues and potential?

#1 Post by cpp6f » Mon May 08, 2006 3:46 am

I have a few questions about various energies in the OUTCAR file.

1) to what energy are the eigenvalues in the OUTCAR file referenced (i.e. what is the G=0 FFT component of the effective local potential used in the KS equation)? Is this the same reference used for the potential in the LOCPOT file?

2) what is the physical meaning of the alpha+bet correction?

3) is the sum of alpha z and the ewald energy equal to the electrostatic contribution (ignoring correlation and exchange) to the cohesive energy of the ions (treated as point charges) in a compensating uniform electron gas?

Thanks.
Last edited by cpp6f on Mon May 08, 2006 3:46 am, edited 1 time in total.

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what is the energy reference of eigenvalues and potential?

#2 Post by admin » Tue May 23, 2006 2:40 pm

1) the energies written in OUTCAR are the Kohn-Sham eigenvalues, they are not referenced to any energy level
2) alpha+bet is a rough estimation of the energy offset (V_0) term.
Last edited by admin on Tue May 23, 2006 2:40 pm, edited 1 time in total.

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