monic... at phys.chem.ethz.ch
Thu Jul 12 12:26:09 UTC 2007
I would like to ask about the output of the NEB calculation.
In the output, of each replica, several SCF convergence cycles are
printed. The number of those SCF cycles is larger than number of
geometry opimization steps printed in the corresponding *.xyz file.
For example, for 5 geometry opitmization steps (printed in the *.xyz
file) I could find 22 SCF convergence cycles.
I would like to know to what stages of calculation those SCF
convergence cycles refer to.
Thank you in advance,
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