[Pw_forum] Band structure does not complement DOS
omamuyovwiakemu at yahoo.com
Wed Aug 30 10:02:48 CEST 2017
Dear QE user,
I just completed the DOS and Bands calculations for the (100) surface of a half metallic material.The unrelaxed DOS shows the surface is half metallic while the unrelaxed band structure shows that it is a metal.
However, the relaxed DOS and band structure of this surface reflects metallic property.
I really do not understand why the unrelaxed DOS reflects half metallic and the bands structure does not complement the DOS.
I will sincerely appreciate any comment to help my understanding.
Jolayemi Omamuyovwi RitaResearch StudentUniversity of BeninNigeria
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