Dear Prof. P. Blaha Thank you very much for your reply. I understood about the change of sign relating to the phase change.
About the abrupt change, I have checked my band structure and yes there were indeed places where the bands cross each other. The abrupt change occurs quite a lot near the Gamma point, where I cannot see a clear 'cross over' but the valence bands are located very close to each other within about 0.003 eV. Would this also affect the results? Also then if the cross over is causing this change, can the results that I have obtained be thought of as 'correct'? Or is there something that I need to do in order to deal with the cross over? Thank you once again for your kind reply. Yong Woo Kim
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