[CP2K-user] Fermi energy too high?

Phil G. phil... at aol.com
Fri Dec 14 16:33:13 UTC 2018

Dear people and experts of CP2K,

after the geometry optimization of the lithium niobate (LiNbO3) unit cell I 
would like to obtain pdos in order to determine the band gap and Fermi 
energy of the bulk system.
After the calculation with ENERGY_FORCE I got pdos files of the three atoms 
(indexing depends on the z-position of the atoms) and I'm wondering about 
the value of Fermi energy: E_F = 0.300174 a.u. which is 8.168 eV. Is that 
not too high? And which energy has the value 0 and what is the reference? 
What is the Fermi energy defined in the language of CP2K?
The energy band gap (HOMO-LUMO gap) of 3.62 eV agrees well with 
experimental values of 3.7 to 3.9 eV. But I cannot imagine that Fermi level 
has too high energy values.

Has anyone an idea what is the reason for such high Fermi energy values?

Here the input and output files are attached here.

Kind regards,

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