Closed vanderhe closed 1 year ago
To improve the flexibility of the pseudo-atom calculations, manually adjusting the required SCF convergence tolerance would be helpful to deal with cases that (for any reason) do not reach the extremely tight default tolerance of 1e-10 a.u.
To improve the flexibility of the pseudo-atom calculations, manually adjusting the required SCF convergence tolerance would be helpful to deal with cases that (for any reason) do not reach the extremely tight default tolerance of 1e-10 a.u.