The structure of the SpeciesData block
NumberOfSpecies 2 block SpeciesData 1 2 0.0 1.0 2.0 3.0 3 3 4.0 2.0 3.0 4.0 endblock SpeciesData
It expects to read a number NumberofSpecies lines in beetween the block endblock The structue of a line is
<1> id of the specie (integer). It has to be unique.
<2> Z the atomic number (integer)
<3> atomic mass (in a.m.u.) it gets converted internally to the chosen system of units
<4-5> U J (reals) U,J for the SCF calculation
<6> the screening factor for the electrostatic interaction if the option is chosen.
![\[ V_I=\frac{e^2}{4\pi\epsilon_0}\cfrac{q_J}{\sqrt{r_{IJ}^2+\left ( \cfrac{1}{U_I}+\cfrac{1}{U_J}\right )^2}} \]](form_7.png)
1.5.9-20090622
