[Wien] How to export the eigenvalues?

[Peter Blaha]

There are many files you may want to look up.

case.energy cantains the eigenvalues in an "easy" format.

After spaghetti there is a file  case.spaghetti_ene, which could be used 
  (after some modifications for that purpose. It contains the energies 
sorted "bandwise" and has also calculated proper x-distances.
But beware, this will always lead to "non-crossing" bands and thus could 
look strange (and wrong) for some details.

After spaghetti there is a file for   xmgrace   (case.band.agr)
It is "similar" to case.spaghetti_ene and should also be most useful for 
your purpose.


ARIN CHURCH schrieb:
> Dear wien2k users,
> After band structure calculation, the eigenvalues are saved in 
> case.output1 file, for a single k points, there are tens of eigenvalues.
> But it is necessary to analysis the relation between eigenvalues and 
> different k points of one band. Then how to export the eigenvalues for 
> special bands( to eg. Origin software) ?
> Thanks very much!
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
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