[Pw_forum] highest occupied level is higher than the lowest unoccupied level in SCF!
ztaghipour at unm.edu
Tue Sep 29 19:45:14 CEST 2015
Dear pwscf community,
Recently, I have been working on a system containing about 68 atoms with 272 electrons. This is semiconductor system with a band gap of about 215 meV!
I have done the relaxation and scf calculations for this system with: E_cut=80 Ry, K_points=8 8 1, and large number of bands!
However, the result of scf for the occupations is :
highest occupied, lowest unoccupied level (ev): 4.5710 3.9043
Scf calculation converged without using smearing, but as you see highest occupied level is higher than the lowest unoccupied one!
Could anyone help me resolve this issue?
What does it say about my system?
Thank you in advance,
PhD student, UNM, USA
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