Commit b4919756 authored by Sievers's avatar Sievers
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Fixed up delta note

parent a1188c03
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+13 −12
Original line number Diff line number Diff line
@@ -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::