Atomic masses

The mass of each species of ion in the calculation may be specified in the cell file. The format for the BLOCK is

%BLOCK SPECIES_MASS
units

$\begin{array}{cc} \begin{displaymath} XX_{1} or I_{1} & M_{1} \\ \vdots & \vdots \\ XX_{n} or I_{n} & M_{n} \end{array}$

%ENDBLOCK SPECIES_MASS

Each species is treated on a separate line. The first entry for species n is either the atomic symbol $XX_{n}$ or the atomic number $I_{n}$ and the second entry is the mass, which has default units of atomic mass units. If the mass of any species is not specified then the default value of the mass will be assigned to that species.