I have a simple question regarding the components of the total energy.
After I perform the SCF ground state calculation using norm-conserving pseudopotentials, I get, for example, the following:
- Kinetic energy = 3.25217926658181E+00
- Hartree energy = 3.57837152148020E+00
- XC energy = -1.79343317217257E+00
- Ewald energy = -8.00764352069886E-01
- PspCore energy = 7.57440699183975E-04
- Loc. psp. energy= -1.00322774347645E+01
- NL psp energy= 1.10202668289754E-01
The Kinetic, Hartree, XC, and Ewald energies are crystal clear.
For Loc. psp. energy, I find that it is a electrostatic energy between the local psp and the electron charge density. (I can see that from manually calculating the electrostatic energy using V_PSP and DEN files)
However, the 5th (PspCore energy) and 7th (NL psp energy) terms are quite not clear to me how they are calculated.
For example, If I do a charged calculation "NL psp. energy" changes for some reason, although the "ionic psp part" should stay the same and I only change the "electron charge" part.
It may be related to the jellium background but It is not clear how it is actually calculated.
Could someone help me with this?