[Wien] band plot very strange

[Mary White]

Dear Peter,
       Thank you for your suggestion.According to your reply, I have modified the case.inso. I put the number of LO as zero ,that is not concluding the local orbital for 5p state. Then the band is normal. But in my case, the 5p is semicore state. So I think LO should be concluded. If that ,even though larger RKmax and emax , result in abnormal bandstructure. I am puzzled with that. I am not certain about without LO in spin-orbit coupling. Though the band plot is normal, whether the values of energy are less convinced,as for my case?
       Look forward to your reply. Thank you very much.
        
                                                                                      Mary White

Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: Please compare directly case.output1 and case.outputso.

For each k-point the eigenvalues must be fairly "similar", since SO 
should be a small "perturbation" (especially when your elements are not 
too heavy). In particular there MUST NOT be any "new" eigenvalues at 
strange (low) energies.

It looks as if you got some "ghostbands", maybe by an "incorrect" 
setting of the relativistic LO in case.inso ??

Check case.in1 (larger EMAX !) and case.inso for possible errors.


Mary White schrieb:
> 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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-- 

                                       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: 
http://info.tuwien.ac.at/theochem/
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