large water system calculation with cp2k

Samuel Andermatt samuel.a... at student.ethz.ch
Wed Sep 21 15:31:00 CEST 2016


>From your calculation it seems you did TRS4 and not curvy steps. It seems 
that the convergence diverged. A solution to this could be to make the 
mixing fraction smaller or use curvy steps. By the way, if you do not want 
to waste too much computer time. Already at step 6 of the first iteration 
it was clear that the run will not converge. At this point you could cancel 
the calculation. Generally stop the calculation if the energy becomes 
positive.
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