My Community

Hi there,

I am trying to perform EXX+RPA calculations following the online instruction.
In the step 2 (the EXX step), I obtained the OUTCAR as

Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.79902750
Ewald energy TEWEN = -326.85184009
-Hartree energ DENC = -242.20535843
-exchange EXHF = 79.22129233
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 561.13412586 -575.06334815
entropy T*S EENTRO = -0.04334204
eigenvalues EBANDS = -90.75405794
atomic energy EATOM = 555.18254431
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.58095663 eV


Is the TOTEN above the total energy that I should add the RPA correlation energy to? My concern is that the TOTEN obtained above still has the double-counting part, since "-V(xc)+E(xc)" is zero.
This means that the TOTEN above is not the correct total energy for EXX, but contains the <vxc,rho> term. Then we cannot add RPA correlation energy to TOTEN.
Thanks a lot for your insightful comments.

Best,

Chen Huang

Department of Scientific Computing
Florida State University

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