I have a question about the meaning of the "eigenvalues EBANDS" in OUTCAR. Does it mean the kinetic energy of the electrons? As far as I understand, it is NOT. (Am I right?)
1) Then, is the kinetic energy of electrons defined as
"EBANDS - Hartree - V(xc)"?
2) How can I get the V(xc) and E(xc) separately?
3) what's the meaning of "PAW double counting"?
Here is the corresponding part in OUTCAR:
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 449.81002299
Ewald energy TEWEN = -10039.81182833
-1/2 Hartree DENC = -4952.90376013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -372.18680771
PAW double counting = 10431.30031997 -9996.03992462
entropy T*S EENTRO = -0.01184625
eigenvalues EBANDS = 502.93450040
atomic energy EATOM = 13760.47972278
<span class='smallblacktext'>[ Edited ]</span>
How to get the kinetic energy of electrons in OUTCAR?
Moderators: Global Moderator, Moderator
-
tonyngch
- Newbie
- Posts: 1
- Joined: Sat Nov 26, 2011 1:17 pm
- License Nr.: 5-944
- Location: Shanghai, China
How to get the kinetic energy of electrons in OUTCAR?
Last edited by tonyngch on Sat Aug 16, 2014 12:08 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: How to get the kinetic energy of electrons in OUTCAR?
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP