On 15/02/2024 09:56, RABONE Jeremy wrote:
It is no great problem since these calculations are fine using finite
differences, but I was just curious as to what has happened and whether
it was intentional (i.e. should calculations that were done using the
old version be considered more
Hello,
That's the thing - the calculations run as they should, everything is
apparently as it should be but the frequencies are shifted significantly. I
have done a few other tests of other charged clusters and H2O vs H3O+ and
comparison with finite differences calculations and it genuinely
Hello,
On top of what Paola says, I would recommend checking the output of pw.x
first. If the total energy calculation is not identical, the phonons
results will be widely different. And if there is a difference in the
total energy calculation, it could be traced back more easily to a
change
On 2/14/24 11:14, RABONE Jeremy wrote:
I have re-run a Phonon calculation for a charged cluster that was
done using version 5.1 with version 7.2 and the results are completely
different; there is a large positive shift in the frequencies. Can
somebody tell me what was done differently in
Hello,
I have re-run a Phonon calculation for a charged cluster that was done using
version 5.1 with version 7.2 and the results are completely different; there is
a large positive shift in the frequencies. Can somebody tell me what was done
differently in 5.1 for charged cells ?
Kind
