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options:deprecated

# Deprecated Options

limit

former option is now mandatory! Use limiting constraints to restrain gauge
invariance of EAM potentials. An additional term is added to the sum of squares,
if one of “electron densities” within one configuration lies outside the domain
of the embedding functions.
This option has been removed from potfit.

newscale

An additional set of potential plotting files and imd potential files is written to disk.
The file names are formed by appending _new to the original file names. Those potentials
are rescaled to a more common variety of the gauge degree of freedom with eam potentials:
The gradient of the embedding function is zero at the global mean electron density (averaged
over all atoms in all configurations).
This option has been removed from potfit.

noresc

Suppresses rescaling of the potential. Useful if close to the minimum and a rescaling would
ruin the minimization.
This option has been replaced by the resc option.

parab

Use parabolic interpolation with the embedding functions. Will only work, if embedding
functions are given at exactly three sampling points. Parabolas allow for extrapolation,
which can be useful if you are far from the minimum.
This option has been removed from potfit.

wzero

Forces a tabulated embedding function to be zero at density zero.
This option has been removed from potfit.
options/deprecated.txt · Last modified: 2018/09/19 17:46 by daniel