[Wien] band plot very strange

[Stefaan Cottenier]

You should not confuse the 'normal' local orbitals (LO) and the  
relativistic local orbitals (RLO). The former is specified in  
case.in1, the latter in case.inso. RLO is needed for very heavy  
elements only, and can probably safely be omitted for 5p. See:

Electrionic structure of fcc Th - spin orbit calculations with 6p1/2  
local orbital extension
J.Kunes, P.Novak, R.Schmid, P.Blaha and K.Schwarz, Phys.Rev. B 64,  
153102 (2001)

Stefaan



> 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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>>
>>
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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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-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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