This should be the first directive after POTE. (Except when RELB or RETH are used, see section (restart section)) It instructs the program to read in the ion charges. The subsequent data cards have the formats

The species label is described in the BASI directive. Note that the fixed ion labels CORF, SHLF and QHEF do not need to be supplied in the potential input section. Thus a species label with CORE will be assumed to apply to basis species with labels CORE or CORF. The ion charge is given in units of | e| (The charge on the electron). The atomic mass is given in atomic mass units. A maximum of MAXTYP species may be read in. Species may be given which are superfluous to this particular job. The species input terminates with a directive ENDS, which returns control to the POTE menu of directives. For DMAREL, ions of basis atoms cannot be given with zero ionic charge, but the core or shell of a shell model ion can have a zero charge provided the total charge is non-zero. Ions of defect species may be given with zero charge. However, all ions can be given zero charge if the NOIO directive is used.

Example

Printed output

The species types input are as follow:

Int

is an integer index of the species number.

Lab

is a species label (Maximum 4 characters).

Type

is the type (Core or Shell)

Q

is the charge.

M      is the mass.


Error messages

These should be self-explanatory.

ERROR - A CORE HAS BEEN GIVEN WITH ZERO OR NEGATIVE MASS

ERROR - A SHELL HAS BEEN GIVEN WITH NON-ZERO MASS

ERROR - THE SPECIES TYPE Lab Type IS DUPLICATED

ERROR - THE LIMIT OF Maxtyp SPECIES IS EXCEEDED

ERROR - IN ABOVE LINE SPECIES TYPE IS NEITHER CORE NOR SHEL

ERROR - A BASIS SPECIES WITH SPECIES LABEL Lab Type DOES NOT HAVE A CORRESPONDING SPECIES TYPE IN THE POTENTIAL INPUT

ERROR - A DEFECT SPECIES WITH SPECIES LABEL Lab Type DOES NOT HAVE A CORRESPONDING SPECIES TYPE IN THE POTENTIAL INPUT