I am currently working on calculating the I-V characteristics of a graphene system with the adsorption of a NO2 gas molecule using the Transiesta package. However, I am encountering convergence issues during the calculation of the scattering region. Despite running the calculations for extended periods (usually exceeding 60 hours), I am unable to achieve convergence.

I have considered a couple of possibilities that might contribute to this issue and would appreciate any advice or suggestions you could provide:

• reducing M.MixingWeight to 0.01
• increasing M.NumberPulay to 6
• changing the basis set from DZP to SZP
• adjusting the buffer layer
• modifying the k-mesh in the z-direction
• Unfortunately, none of these adjustments have yielded the desired outcome.

Given the nature of this spin-polarized gas adsorption system and the challenges I am facing in achieving convergence, I would greatly appreciate any suggestions or guidance you may have. If there are specific parameters that are particularly important for such calculations, please kindly let me know.

I have attached the relevant *.fdf file for your review and analysis. Thank you in advance for your assistance. I look forward to hearing from you.

Best regards,

Meng Yin