[CASTEP] divergence correction off

Dear All,

I'm calculating for an insulator material with a bandgap.

However, I need to do spin optimization, so I checked the metal option and set smearing even though it is an insulator material.


The optimization was performed with the GGA/PBE functional, and the band structure was analyzed with the unscreened HF functional.


In this case (metal check), I can find an error about the divergence correction, and Mr. Victor in the link below gave a keyword for the divergence correction off.

https://r1132100503382-eu1-3dswym.3dexperience.3ds.com/#community:PicGX_96TjmPwe9tdYLC4w/iquestion:HeGBcyRXS7yuyGUvbWYq5w

 

Is there any problem with the calculated result by simply turning off this option? Is there anything I should pay attention to?


If anyone knows please help.