Troubleshooting Potable Input Files

Checking tabulated functions

Sometimes you will want to check if the tabulated functions defining your potential model are as they should be. Perhaps the easiest way to do this is to use the excel tabulation targets:

• excel: dumps pair potential models into an Excel spreadsheet file,
• excel_eam: as above but for EAM potentials,
• excel_eam_fs: for Finnis-Sinclair EAM potential models.

If given as the value of the target field in a potable input file’s [Tabulation] section each one will dump the model into an Excel .xlsx formatted spreadsheet.

Depending on the type of model the spreadsheet can contain Pair, EAM-Density and EAM-Embed sheets. The first column of each is either the r or rho values of the function with the remaining columns giving the function values.

To enable quick checks it is often more convenient to use potable’s --override-item option to temporarily set the target, rather than having to edit the input file. For example, it is used here to set the excel target:

potable --override-item=Tabulation:target=excel potential_model.aspot test.xlsx