Dear Alexander, > Ruthenium as attached at the end of the mail. My problem is the weird > non-convergence behaviour for the hexagonal system. Here the scf gets > numerically unstable (for US PP)
> mixing_beta = 0.8, mixing_mode= 'plain' have you considered reducing mixing_beta? > startingwfc='random' Is there any reason behind this choice? In your case it just worsens the convergence, in my opinion. > nspin = 2, starting_magnetization(1)=0.0 Why do you perform spin-polarized calculations if you do not specify any starting magnetization? Why so many bands? Your calculations will take much longer. HTH GS P.S.: please include your affiliation in your messages ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne
