Dear All, I noticed a mismatch in the band structure of a 2D system when calculated using PPs with and without atomic wavefunctions. Apparently, this material has two minima at the conduction band laying at two different high symmetry points A and B. The CBM is predicted to be at A point when using the PPs containing atomic wavefunction while it is at B point when using the PPs which do not contain atomic wavefunction. Below is a snapshot. Any suggestion to tackle this problem is highly appreciated. [image: image.png]
Many Thanks! -- Regards, *Rajender Tiwari, Ph.D.*
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