Why is my vc-relax computation of a W-based material is not converging? What important factors should I consider to attain convergence?

Here are some of the parts of the input file: &system ibrav = 0, nat= 9, ntyp= 2, ecutwfc = 36.7, ecutrho = 367, smearing = 'methfessel-paxton', occupations = 'smearing',...

11 February 2021 4,817 1 View