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General Questions and Answers / Re: EIGENVAL files and BandStructure Analyzer

« on: February 15, 2017, 20:11 »

I'm not sure this is an error. Whenever you run a VASP calculation you will have an EIGENVAL file, but it's not always a band structure. In fact, normally it's not - it's just a dump of the eigenvalues for the k-points of the selfconsistent calculation (typically a regularly spaced grid covering the first Brillouin zone, like 4x4x4).  This can't be plotted as a bandstructure!

In order to have EIGENVAL appear in the project and get the Bandstructure Analyzer available, it should be a KPOINTS and EIGENVAL file for a non-selfconsistent post-process step (band structure calculation) where the k-points are laid out along a path between symmetry points in the Brillouin zone.

Is this the case for an EIGENVALUE file for a HSE or PBE0 hybrid DFT calculations as well? In that case, the band structure is obtained by explicitly adding each KPOINT along symmetry lines with weight 0 in the KPOINS file (from IBZKPT).