[Wien] band plot very strange

Mary White us.white at yahoo.com
Mon Apr 16 05:24:43 CEST 2007


Dear all wien2k users,
           I have some problems when I calculate the energy band. The space group is 152_P3121,which is hexagonal cell.
           The scf is OK. But the band in some special k-points that is in a small range is abnormal. Almost every band in the same range has very low values,which are much lower than the energy of nearby k-points. There is something wrong with it. The process I calculated the band is as follows.
        create case.klist_band file
        x lapw1 -c -band
        x lapwso -c
        edit case.insp
        x spaghetti -so
I have appended the values of a certain band in the case.spaghetti_ene:
The      bandindex:         103
   0.43797   0.25286   0.00000   0.00000   0.62981
   0.41608   0.24022   0.00000   0.02528   0.51538
   0.39418   0.22758   0.00000   0.05057   0.54837
   0.37227   0.21493   0.00000   0.07586   0.63355
   0.35038   0.20229   0.00000   0.10114   0.74624
   0.32848   0.18965   0.00000   0.12643  -0.34333
   0.30658   0.17700   0.00000   0.15172   1.02425
   0.28469   0.16436   0.00000   0.17700   1.15914
   0.26278   0.15172   0.00000   0.20229    1.29276
   0.24088   0.13907   0.00000   0.22758   1.50829
   0.21899   0.12643   0.00000   0.25285   1.61443
   0.19709   0.11379   0.00000   0.27815   1.67418
   0.17519   0.10114   0.00000   0.30344   0.21640
   0.15330   0.08851   0.00000   0.32871   0.10378
   0.13139   0.07586   0.00000   0.35401   0.06970
   0.10949   0.06321   0.00000   0.37930   1.19605
   0.08760   0.05058   0.00000   0.40457   0.92680
   0.06570   0.03793   0.00000   0.42986   0.70460
   0.04379    0.02528   0.00000   0.45516   0.61136
   0.02190   0.01265   0.00000   0.48043   0.57891
   0.00000   0.00000   0.00000   0.50572   0.57603
The strange is that if not concluding the spin-orbit coupling in spaghetti, that is "x spaghetti",then the band looks normal.
   Whether is it concerned with the E-parameter in case.in1?
   Did anyone else experience similar problems? If necessary,or if anyone is interested in this strange plot, I will append my bandstructure.

     Any suggestions will be much appreciated. Thank you in advance.
   
                                                                     Mary White                                                                    

         

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