Fixed up delta note

This commit is contained in:
Sievers 2020-03-10 16:58:47 -06:00
parent a1188c035b
commit b4919756d4
1 changed files with 13 additions and 12 deletions

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@ -52,18 +52,19 @@ by two times *Delta*.
It is important to choose a suitable value for delta, the magnitude of
atom displacements that are used to generate finite difference
approximations to the exact forces. For typical systems, a value in
the range 1e-xxx to 1e-yyy will probably work well. However, the
best value will depend on a multitude of factors including
the stiffness of the interatomic potential,the
thermodynamic state of the material being probed, and so on. The only
way to be sure that you have made a good choice is to do a
sensitivity study on a representative atomic configuration, sweeping
over a wide range of values of delta. If delta is too small, the
output forces will vary erratically due to truncation effects. If
delta is increased beyond a certain point, the output forces will
start to vary smoothly with delta, due to growing contributions from
higher order derivatives. In between these two limits, the numerical
force values should be largely independent of delta.
the range of 1 part in 1e4 to 1e5 of the typical separation distance
between atoms in the liquid or solid state will be sufficient.
However, the best value will depend on a multitude of factors
including the stiffness of the interatomic potential, the thermodynamic
state of the material being probed, and so on. The only way to be sure
that you have made a good choice is to do a sensitivity study on a
representative atomic configuration, sweeping over a wide range of
values of delta. If delta is too small, the output forces will vary
erratically due to truncation effects. If delta is increased beyond a
certain point, the output forces will start to vary smoothly with
delta, due to growing contributions from higher order derivatives. In
between these two limits, the numerical force values should be largely
independent of delta.
.. note::