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This option has been replaced by therescoption.

**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