Reply To: Program Termination Error in Charge

[kghaffari]

Hi,

Sorry to hear the issue persists. Just to confirm my understanding on point 4, in the model that works from this example, are the materials changed to have wide bandgap (like TiO2) or are the materials the same as used in the example? 

Otherwise, it seems that the issue is due to the difficulty of obtaining convergence for wide bandgap materials. Here are my follow up recommendations:

 

• Please make sure the software is updated to the latest version (2024R2). We have introduced improvements to convergence behavior for wide bandgap materials a few versions ago.
• Please test adjusting the Initialization in CHARGE advanced settings. Try decreasing or increasing the init step size in case it can help finding a solution.
• Have the global iteration limit set to a number larger than default, e.g. 100 vs the original 40.
• Try turning off any recombination models in your TiO2 and MoO3. Also make sure the KdotP model is turned off. 
• We have an online example here, where the simulation of wide bandgap material (LiNbO3) works without convergence issues. Please inspect the CHARGE settings in that simulation in case having some of the same settings can resolve the error.

 

Hopefully, these can help resolve the issue. In any case, please let us know here so we can track the problem and release a fix if possible. Best, Khash