error in calculating band structure
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superyoyo
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error in calculating band structure
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.
Last edited by superyoyo on Wed Mar 07, 2007 7:20 pm, edited 1 time in total.
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admin
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error in calculating band structure
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 ).
2) to plot the bands, you probably best use the EIGENVAL file (output file ).
Last edited by admin on Thu Mar 08, 2007 10:16 am, edited 1 time in total.