[CP2K:173] Re: NEB output
teodor... at gmail.com
Thu Jul 12 13:28:31 UTC 2007
Then that one is the output of the SCF calculations (energy+forces)
for that specific replica..
Output for updated geometries are appended... so you have the full
On 12 Jul 2007, at 15:26, monica wrote:
> I was talking about the output of one of the replicas.
> Teodoro Laino wrote:
>> On 12 Jul 2007, at 14:26, monica wrote:
>>> I would like to ask about the output of the NEB calculation.
>>> In the output, of each replica, several SCF convergence cycles are
>> There are many output files (as many as the number of parallel
>> replica you're using) in a NEB calculations.. Which one are you
>> talking about?
>>> 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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