[QE-users] About confirmation of ground state energy of isolated atom

[Husak Michal]

Maybe it can be added:


Only total energy differences are, provided they are
calculated in the same supercell and with the same wfc/density cutoffs


and with same k-point sampling scheme ?

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Dear Poonam S.
As a general rule, total energies are not meaningful in the case of
plane-wave/pseudopotentials calculations in periodic boundary
conditions. Only total energy differences are, provided they are
calculated in the same supercell and with the same wfc/density cutoffs.
HTH
Giuseppe