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