[Pw_forum] [PW_Forum]Ef calculation and comparison with tight-binding

[Vit]

Dear all,
I'm running calculations on Mo2S3 cell and layers. Mo2S3 has two charge  
density wave transitions (CDW's) at 110 and 150 K. After this two  
transitions it is has metallic conductivity. And at temperatures less then  
110 K it should be semiconductor.
I'm trying to reproduce the paper (J .Am .Chem. Soc 1989, 111, 3778 Origin  
of Metall Clustering in Transition-Metall Chalcogenide Layers MX2) where  
band structure of Mo2S3 is calculated using tight-binding. I've got close  
band structure, but Ef is located at 11 eV, instead to -9,5 eV where it is  
in a paper. 11 eV is located on the top of all bands and -9,5 eV crosses  
some bands.

I was told to look at the DOS and its integral: the energy at which the  
integral equals the number of valence electrons corresponds to the highest  
occupied state (top of the valence band).
And the 60 electrons (6 Sulfur and 4 Molybdenum) are on the top of all  
bands at 11 eV.

How can I compare it with the results of tight-binding calculation?

Input file is attached.

With best wishes,
Koroteev Victor
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