[QE-developers] constrained atom takes geometry steps with DAMP

[Katie Schwarz]

Dear QE Developers,

I am running a constrained optimization of a slab, with two constrained
atoms, using DAMP, but the constraint does not consistently hold.

In my example (attached), the constraint on one of the two atoms holds
during many geometry steps.  The constraint on the other atom holds for 9
iterations, and then moves on the 10th.  I have run similar jobs on
multiple architectures now, and the pattern remains- one atom stays fixed
by the constraint, and the other does not always.

Here is a grep of the position of the copper atom that moves:

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.625170579    0   0   0

NCu      0.500000000   0.500000000   0.624738221    0   0   0


(I originally thought that there was a symmetry constraint that was causing
the problem, which is why I created atoms called "NCu", the Cu atoms I'm
constraining.  )


 I have attached the input file + pseudopotentials, and the output file.

As you can see from the output file, this is for PWSCF v.6.3, and a single
node job with 64 processors, but this error also occurs on other clusters,
and parallelized across multiple nodes.

Thanks, and please let me know if additional information would be helpful.

Best,
Katie

Katie Schwarz
Research Chemist
National Institute of Standards and Technology
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