Thu Dec 5 14:15:07 CST 2013 The difficulty of this calculation is the convergence of the SCF loop. I have done a few things to solve this problem: - Reduce te mixing_beta to 0.05 - Change mixing_mode to 'local-TF' - Increase the mixing_ndim to 16. - Increase the number of nbnd by 8. Things to be done: increase ecutrho etc.