PRINT_DIPOLE

NAME
PRINT_DIPOLE - Print out dipole.

SYNOPSIS
PRINT_DIPOLE   fdipole   OPEN filename

DESCRIPTION
Print out the components of the total instantaneous dipole ${\bf M}$ (in debye Å ) of the basic cell each fdipole fs and the running average of the dielectric constant (relative permittivity).

EXAMPLES
PRINT_DIPOLE 10.5 OPEN dipole.out The file dipole.out looks like the following:

  ....
  399115.500    0.50455E+02   -0.29885E+02    0.46023E+01    11.330
  399126.000    0.48858E+02   -0.40479E+02    0.80527E+01    12.520
  399136.500    0.52146E+02   -0.35302E+02    0.70597E+01    13.023
  399147.000    0.57283E+02   -0.32666E+02    0.52314E+01    13.372
  399157.500    0.62705E+02   -0.36044E+02   -0.76743E+01    13.913
 ....

In the first column, the current simulation time is reported. Column 2-4 contain the instantaneous values of the $x,y,z$ component of the cell dipole (in Debye). In column 5 the running average of the dielectric constant is reported. The dielectric constant is computed under the assumption of thin-foil boundary conditions[159,33] (i.e. no surface dipole term at the sphere boundary) using the formula $\epsilon = 1+ 4\pi (<{\bf M}^2>-<{\bf M}>^2) /(3VRT)$[159].

WARNINGS
Diagnostic - Unsupported