On Jan 22 2021, at 5:24 am, Shivesh Sivakumar <[email protected]>
wrote:
> I am looking to deconstruct the total energy from my DFT calculation into its
> different components, including exchange and correlation.
>
Some detail is written at each SCF step:
! total energy = -2165.02128665 Ry
estimated scf accuracy < 7.8E-13 Ry
smearing contrib. (-TS) = 0.00106813 Ry
internal energy E=F+TS = -2165.02235478 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -814.89710227 Ry
hartree contribution = 541.02007057 Ry
xc contribution = -540.16756065 Ry
ewald contribution = -1350.97776243 Ry
You can have more details by modifying electrons.f90 around line 1400, i.e. to
print etxc and etxcc separately.
hth
--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
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