Challenges and clarification on creating input files for metallic materials in the noncollinear spin-orbit case and band structure within GGA in Quantum Espresso: Ni as a case study

Abstract

Abstract We have explicitly illustrated the challenges faced in creating input files for metallic materials in Quantum espresso by calculating the band structure of Ni and clarifying with the flags provided in this work. In this paper, we calculated the band structure of Ni after optimizations of the lattice constant, kinetic energy cutoff, ecutrho, k-points and described the basic parameters required for metallic materials. The input files provided in our work have been set such that the problem of spin/noncolin parameters and challenges faced by researchers trying to find the band structure of metallic materials have been solved. Some of these are presence of smearing, tprnfor, default nbnd, lspinorb, e.t.c.