[Wien] bandstructure!

[Andrzej Kole¿yñski]

I have done import of the bandstructure data to Excel and Origin without any problem and had the same (at least I didn't noticed any difference) picture like the one plotted by Wien2k.

From which file have you imported spaghetti data?  The data you need are written in file case.spaghetti_ene. There are 5 columns in this file with data for all bands, first 3 columns are k vectors coordinates, 4th is the distance between k points (as far as I remember it is taken as distance between following k point in cartesian coordinates - the change in distance means changing direction in k-space starting from given k-point - usually one of the special points and for this k vector in Wien2k vertical line is plotted at bandstructure plot), and the last column give you the values of respective energies. So basically you need only column 4 and 5 to make bandstructure plot :). 
If you need band character you can take data from file case.qtl  (after running lapw2 -qtl) or directly from files help.0XX - but the data stored there demand some extra work (to collect partial charges written separately for every band in every k-point with some weight), which is done by lapw2 with qtl option.

Regards,

Andrzej Kolezynski
Faculty of Materials Science and Ceramics
AGH University of Science and Technology
Cracow, POLAND

----- Original Message ----- 
  From: ŐĹŐńťŞ 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Monday, July 12, 2004 3:12 PM
  Subject: [Wien] bandstructure!


  Dear users: I want to plot the bandstructure using origin . but when I export the andstructre data into and plot with origin, the picture is not the same as that ploted by Wien2k program.Have anyone ploted the bandstructure with origin? Could you likt to help me!? yours icesword 7.12.2004

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