the zero of eigenvalue energy in a solid is arbitrarily set at the
electrostatic average potential.
there is nothing special in the zero value for the eigenvalues in a
solid, in particular it is not the value of the potential at infinite
distance (which cannot be defined in a solid extending to infinite).
HTH
stefano
On 26/05/20 12:30, Neelam Swarnkar wrote:
Dear Expert , user and all
I am calculating , the scf ,nscf calculation of B-Zn4Sb3 material . by
PBE-PAW xc . and nscf.out file found the fermi energy = -1.6482 eV
So, i want to know that , negative fermi energy is possible in the qe
calculation or not .
thanks in advance
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