| 12:25:38 PM PDT - Wed, Apr 18th 2012 |
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Well, it didn't converge for me in 500 steps. However with a different initial geometry it did converge in cartesians after 123 steps (but not really, the energy was a minimum at 76 steps). With C3 symmetry in redundant internals it converged in 24 steps (minimum energy at 21 steps).
The input is only triphenylphoshine, so noisy, slow dft optimizations seem a bit odd - three other programs didn't have any problem in getting down to something equivalent to 'tight' convergence criteria.
It seems the optimizer trust radius is fixed - does nwchem have any form of (geometric) convergence accellerator?
Richard
Quote:Bert Apr 13th 7:21 pmI used the exact same input as you posted. All I did is change
geometry
to
geometry noautoz noautosym
(I see I typed symmetry instead of geometry below).
and I added "tight" to the driver input block.
The geometry documentation has been updated to reflect the noautosym keyword.
Bert
Quote:Richard Apr 13th 1:20 pmBert,
Could you post the complete input that worked, I can't find 'noautosym' in the manual
Thanks
Richard
Quote:Bert Apr 12th 8:11 pmSeems there is a tug of war going on with the internal coordinates. I got the calculation to converge using:
symmetry noautosym noautoz
driver
tight
maxiter 100
end
The latter forces the use of cartesians. Still takes a while to converge, but it does.
Bert |