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error in calculating band structure

Posted: Wed Mar 07, 2007 7:20 pm
by superyoyo
For the first question. It seem like you need to change ISMEAR value in INCAR file ( 0 I guess for band cal.) because when you use ISMEAR = -5 you will need a lot of k-point to generate tetrahedron in BZ.

error in calculating band structure

Posted: Thu Mar 08, 2007 10:16 am
by admin
1) ISMEAR=-5 simply is not appropriate for band structure plots. (please consider which k-mesh you need to plot a band structure and what the concept of the tetrahedron method is!)
2) to plot the bands, you probably best use the EIGENVAL file (output file ).