This is part of the vatom module

Create a virtual atom from the input scalars

Examples

Glossary of keywords and components

Description of components

By default the value of the calculated quantity can be referenced elsewhere in the input file by using the label of the action. Alternatively this Action can be used to calculate the following quantities by employing the keywords listed below. These quantities can be referenced elsewhere in the input by using this Action's label followed by a dot and the name of the quantity required from the list below.

Quantity	Description
x	the x coordinate of the virtual atom
y	the y coordinate of the virtual atom
z	the z coordinate of the virtual atom
mass	the mass of the virtual atom
charge	the charge of the virtual atom

Compulsory keywords

XPOS	the x position of the atom
YPOS	the y position of the atom
ZPOS	the z position of the atom
MASS	the mass of the atom
CHARGE	the charge of the atom

Options

NUMERICAL_DERIVATIVES

( default=off ) calculate the derivatives for these quantities numerically

FRACTIONAL

( default=off ) the input arguments are calculated in fractional coordinates so you need to multiply by the cell