[Re:05] problem in dos

Posted on : December 01, 2025 (Mon) 08:24:58

by Jerry Lee

Hello Dr. GOMI,

I tried the calculation with your Fe3O4 input and found that the calculated density of states at the Fermi level is nonzero. Magnetite Fe3O4 is an insulator with a band gap of 0.1 eV to 2.95 eV. Do you know how to improve it? I heard that the mBJ potential functional can improve the band gap, but I cannot find it in the code.

By the way, did you calculate the Bloch spectral function for your magnetite Fe3O4? If so, would you please share your script file here? Your kind help is highly appreciated.
Best
Jerry