How do I calculate the error bar and statistical/systematical error in band structure calculation?

01 November 2019 1 7K Report

My calculations of band structure are based on DFT by Wien2k code within only GGA functional. And I don't have any experimental or theoretical results to compare with.

Aadhityan Arivazhagan

No such method is available since the error in band structure calculation is different for different materials (In DFT calculation). If you like to get more accurate results... you may go for GW calculations. Mi Narimani

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