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
Quoting poonamsharma <[email protected]>:
Dear all,
I have one question about finding the ground state energy of an
isolated atom.
I considered a cubic unit cell with a vacuum of 15 angstrom. How do I know
after computation, the ground state energy that I got is correct?
Thanks and regards,
Poonam S.
-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
GIUSEPPE MATTIOLI
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