pot Online Notes

Evaluates de average potential out of a set of points. It also excludes point inside a cutoff radius. This radius is measured from a reference point - which is assumed to be roughfly the centre of the defect. The dat file must contain the following lines.

xyz coordinates of the centre of the defect (a.u.)
cut-off (a.u.)
a0 (a.u.)
a1 (a0 units)
a2 (a0 units)
a3 (a0 units)
n-points
point x y z har, loc, exc, chden
  .     .    .    .    .     .
  .     .    .    .    .     .
  .     .    .    .    .     .

For example:

10.18500000  12.18929765  10.18500000         ! centre position
20.0                                          ! cut-off
10.185                                        ! a0 (in au)
3.0 0.0 0.0                                   ! a1 (in a0 units)
0.0 3.0 0.0                                   ! a2 (in a0 units)
0.0 0.0 3.0                                   ! a3 (in a0 units)
216                                           ! nlines
1  5.0925 0.0000 0.0000 -0.42217 0.78233 -0.17928 0.00306
2  7.6387 2.5463 2.5463 -0.34391 0.70127 -0.18388 0.00333
3 10.1850 5.0925 0.0000 -0.36597 0.72627 -0.17972 0.00308
.     .      .      .        .       .        .       .
.     .      .      .        .       .        .       .
.     .      .      .        .       .        .       .
.     .      .      .        .       .        .       .

email: coutinho@excc.ex.ac.uk
Homepage: http://newton.ex.ac.uk/people/coutinho/

José Pedro Coutinho

School of Physics
University of Exeter
Stocker Road
EX4 4QL
Exeter
United Kingdom