| 7:17:27 PM PDT - Mon, Aug 12th 2019 |
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I have tried QA test neb-isobutene, an example to use NEB and zero string temperature method together to optimize the MEP of the rearrangement of isobutene, but got different result from those of the test. This test does not get the four oKs at all for me with the original setting, but the test got one.
I get
...
it,converged= 10 F
@neb NEB calculation not converged
@neb Try increasing number of steps or...Try increasing the number of beads.
Task times cpu: 613.8s wall: 852.1s
The test got
@neb NEB calculation not converged
Task times cpu: 299.5s wall: 433.8s
but the walltime already reached 14323.1s.
This test cannot converge only through the increase of NEB steps, perhaps the initial geometry or other setting in the input is unsuitable.
When the NEB input like H2O is used, it does not converge at the 30th step, but gets 3 oks, perhaps still requiring a lot of steps to achieve 4 because of the fluctuating optimization process.
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