problem converging molecule in doublet state

Ross, Sun sunshou... at yahoo.com.cn
Fri Apr 8 05:37:06 CEST 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_GRID
         XC_SMOOTH_RHO NN10
         XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID



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