I am trying to run a simple CASTEP optimization of a slab of a metallic material with dipole correction in order to get the workfunction value. To do so, i added to the .param file the following parameters:
dipole_correction : selfconsistent
dipole_dir : z
The optimization then finishes succesfully, however, when I check the output, I find the following warning:
WARNING: Ewald dipole correction: require c along z
- hence turning correction OFF
For each SCF cycle, which probably means the correction is not being applied.
I also tried changing the metals_method to edft from dm, with no avail, the warning keeps appearing.
How can I correctly apply this correction? For what I understand, it is necessary for accurate calculation of the workfunction. Is there any other specific parameter that needs to be accounted in order to apply dipole correction?
Many thanks for your answers.