problem converging molecule in doublet state

Ross, Sun sunshou... at
Fri Apr 8 03:37:06 UTC 2011

Hi Garold,

Firstly, MAX_SCF 20 in your input file. I think 20 steps can not
guarantee any system to converge at such small value.

Secondly,  you can add XC_SMOOTH in the XC domain, which may lead to
the convergence faster.
         XC_SMOOTH_RHO NN10
      &END XC_GRID

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