How to get the kinetic energy of electrons in OUTCAR?
Posted: Sat Aug 16, 2014 12:08 pm
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>
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>