Wrong density of states
Posted: Wed Mar 22, 2023 5:30 am
Hello,
I am trying to validate a paper's density state. My structure (Na48_V32_P32_O128_F48) is optimized up to 0.01 eV/A. However, my DOS plot seems different than expected using p4v. No band gap at fermi energy! and the density/states is very high while PDOS is very low. I am adding my files here. Please give suggestions on this.
I am trying to validate a paper's density state. My structure (Na48_V32_P32_O128_F48) is optimized up to 0.01 eV/A. However, my DOS plot seems different than expected using p4v. No band gap at fermi energy! and the density/states is very high while PDOS is very low. I am adding my files here. Please give suggestions on this.