[Wien] parameters in case.inso for RLO _updated question

[Peter Blaha]

Without knowing any details:

Yes, Pb and Te have p states as valence and thus your E-param setting seem
plausible.

And: "good agreement" of the bandgap with experiment is not necessarily to
be expected. At least for the more common semiconductors we know very well
that a "correct" GGA calculation underestimates the bandgap significantly
and "obtaining the exp. gap" would indicate that your calculation is "wrong".

Bo Qiu schrieb:
> Dear Users and Developlers,
> 
> As in my previous question, I was asking for the parameters in case.inso 
> file taking PbTe for instance.
> After that, I tried to edit the case.inso like below:
> 
> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -10.0000   1.50000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>  8                           number of atoms for which RLO is added
>  1   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  2   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  3   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  4   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  5   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  6   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  7   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  8   0.3      0.005       atom number,e-lo,de (case.in1), repeat NX times
>  0 0 0 0 0                    number of atoms for which SO is switch 
> off; atoms
> 
> Those e-lo values 0.3 were copied from case.in1 for l=1 E-parameters. Am 
> I doing it correctly?
> The calculation was successful, however, when I plotted the 
> bandstructure, the bandgap almost disppeared! I compared the plot to the 
> one with SO correction but without p1/2 correction, their shapes are 
> very similar, but the latter one would have a bandgap of about 
> 0.15eV(which is amlost correct) .
> 
> Could you please help me with this problem? Thanks a lot!
> 
> Sincerely
> Bo
> 
> 
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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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