Dear QE community,I am currently performing DOS and band structure calculations for a ferromagnetic insulator using Quantum Espresso. Initially, I carried out the SCF and NSCF steps with occupations='smearing'. In this case, I observed a finite density of states near the Fermi energy, along with a band gap of approximately 2 eV above it.
Subsequently, I repeated the calculations using occupations='fixed', nspin = 2, and giving tot_magnetization based on the previous SCF result. This time, the DOS output contained two distinct Fermi energies--maybe one for each spin channel. I plotted the spin-resolved DOS by aligning the respective Fermi levels for spin-up and spin-down channels. In this case, I observed no states near the Fermi energy and a clear band gap of around 2 eV, which aligns with the expected insulating behavior.
However, I am uncertain whether this is the correct procedure for handling DOS and band structure calculations in spin-polarized insulating systems. Could anyone kindly advise on the best practices for such cases, particularly regarding the treatment of occupations and Fermi level alignment?
Thank you in advance for your guidance. -- Thanks & Regards, Dipak Sahu PhD Scholar, Dept. of Physics Indian Institute of Technology Kanpur Contact: +91 7750055302 Alternate email: [email protected]
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