For some non-cubic structure, even I increase the density of K points,
the Nscf still gives different fermi energy level.
but if I didn't use occupations = 'Tetrahedra' for NSCF, it can produce
the same Fermi energy level.
I suggest you try to change the occupations in nscf input file.
On 12/01/2015 05:02 PM, Tariq Sami wrote:
Dear all,
I have a (very basic) question regarding band structure
calculations.
One requires Fermi energy for band structure calculations but the are
two different Fermi energies in the
scf and nscf outputs. Can anyone please tell which one should i use
and what's the basic difference?
Thanks in advance
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PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan
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