Hi
I am little confused about how total energy is calculated in VASP. In one of my OUTCAR file, I have noticed
"
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 414.29187137
Ewald energy TEWEN = 15067.95381850
-1/2 Hartree DENC = -46210.82827200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1385.30667471
PAW double counting = 26237.78196319 -29169.06585188
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2846.17190823
atomic energy EATOM = 34966.02855298
---------------------------------------------------
free energy TOTEN = -154.70315137 eV
"
My question is, why half of the Hartree energy is subtracted?
Total Energy
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sktdebnath
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Total Energy
Last edited by sktdebnath on Thu May 23, 2013 2:20 pm, edited 1 time in total.
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support_vasp
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Re: Total Energy
Hi,
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