Grids Keywords

Info

While all keywords can start with a small or capital letter it is recommended to stick to only small letters for simplicity. All keywords belong to one of the following keyword types: Block-Keyword, Integer-Keyword, Float-Keyword, Text-Keyword.

Overview

The grid Block-Keyword contains all information for a single grid type of the surface model. In case you are working with several grids, you have to specify one block per grid.

Grid

  label [Integer-Keyword]

  points [Block-Keyword]
    ... one grid point per line
  end

End

Details

The following list states all keywords of the grid block with their default value:

label = #
Gives every grid a unique label. The default label is based on the occurence order, i.e. the first defined grid will get the label "1" etc.
points ... end
Within the points block all grid points are defined. Every line states the cartesian coordinates of a single grid point.

Warning

Atomic coordinates provided in the xyz file of any molecule, the coordinates of specified grid points, and the stated lattice vectors must adhere to the same dimensionality!