How NL psp. energy is calculated in abinit?

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Joined: Mon May 14, 2018 4:51 pm

How NL psp. energy is calculated in abinit?

Post by koalad » Mon May 21, 2018 8:58 pm

Hello everyone,

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:

1. Kinetic energy = 3.25217926658181E+00
2. Hartree energy = 3.57837152148020E+00
3. XC energy = -1.79343317217257E+00
4. Ewald energy = -8.00764352069886E-01
5. PspCore energy = 7.57440699183975E-04
6. Loc. psp. energy= -1.00322774347645E+01
7. 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?


Posts: 9
Joined: Thu Mar 29, 2018 10:51 am

Re: How NL psp. energy is calculated in abinit?

Post by Hola » Fri Apr 16, 2021 2:26 am

Hello everyone,

I have the same question as Koalad. Is there anyone that knows what is
the physical meaning of the different pseuopotentiel contributions in the
total energy and how they are calculated ?

Best regards.

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