EIGENVAL files and BandStructure Analyzer

[markmick]

I'm attempting to use the Bandstructure Analyzer on a set of VASP files.  Although the eigenval file shows up in the Project File list, the Labfloor does not include eigenval, so the Analyzer option is disabled.   My eigenval file appears valid.   Any suggestions?   Doscar correctly shows the DOS, and chgcar provides a 2-D View.

Thanks,
Mark

[Daniele Stradi]

Dear Mark,

Sorry for the late reply. I can reproduce your error (although, with a different VASP output). I agree this should not happen.

Could you try to uncheck the "00" folder in the Project File list, and then check it again? In this way you make sure that VNL reads properly all the files in the folder. In my case, this made the EIGENVAL file appear in the LabFloor.

Notice that the files needed to display the EIGENVAL file in the LabFloor are: EIGENVAL,DOSCAR,KPOINTS

Regards,
Daniele.

[Anders Blom]

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.

[jpolfus]

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).

[Anders Blom]

I  couldn't say... never tried. As long as the kpoints form a path in the Brillouin zone, it should in theory be ok, but there are potentially hidden dragons before you try