2000-08-04: ``Strict'' reproduction of Grimes' results: i.e. using their potential parameters

GOAL

Trying to reproduce Grimes' results (Minervini et al., 1999) using their potential parameters.

Results

I tried to calculate the formation energy for two point defects, namely $Gd_{Ce}^\prime$ and $La_{Ce}^\prime$ in pure ceria. In both cases, the calculations failed. In the case of $Gd_{Ce}^\prime$, the defect energy reached unreasonable values after 5 iterations and was stopped. In the case of $La_{Ce}^\prime$, GULP core dumped before starting the defect calculation.

Possible explanations:

• (Some of) the parameter values quoted in the paper are wrong
• CASCADE (used by Grimes) behaves differently from GULP