[Wien] band plot strange

Mary White us.white at yahoo.com
Sat Apr 14 07:57:32 CEST 2007


Dear 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 enery bands in the same range have 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 conclude 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?

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


       
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