My Community

Dear All,

I would like to ask you if one can get from the VASP code the exchange and correlation energy contributions SEPARATED (i.e. not added) .
By default VASP provide an energy decomposition as presented bellow:

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Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 0.63697937
Ewald energy TEWEN = 2020.90275471
-1/2 Hartree DENC = -3731.66456765
-V(xc)+E(xc) XCENC = 147.19246836
PAW double counting = 737.32040822 -751.29748793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -518.65679806
atomic energy EATOM = 2043.92403499
---------------------------------------------------
free energy TOTEN = -51.64220799 eV

energy without entropy = -51.64220799 energy(sigma->0) = -51.64220799
#####################################################################

I would be interested to know if it is posible to have instead of the term
"-V(xc)+E(xc)" a term which contains only the exchange contribution plus another term which would contain only the correlation contribution ?

Ed

dear colleague, no, there is no possibility to separate the X and C contributions to Vxc by default