On 24/07/2024 11:46, Bhargab Kakati wrote:
there is a big difference between the Fermi energy computed from
scf and nscf.
neither is the true Fermi energy. The scf calculation is performed with
no smearing/tetrahedra and no Fermi energy is computed (what the nscf
calculation reports is the top of the valence band). The nscf
calculation uses tetrahedra and finds a Fermi energy somewhere in the gap.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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