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

[Bo Qiu]

Hi, I still got a problem with adding RLO into the calculation...

I checked in other threads, you said just copy the e-param used in case.in1
to case.inso, however, the case.in1 automatically generated is:

WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -1.15      0.010 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -2.70      0.010 CONT 1
 2    0.30      0.000 CONT 1
 0   -0.84      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       3.0    19   emin/emax/nband #red

So if I want to copy an e-parameter to case.inso, for l=1, I still get
1    0.30      0.000 CONT 1
while e-parameter here is 0.30 , which is not correct ... can you help me
with this? Thanks

Sincerely ,
Bo

On Tue, Apr 1, 2008 at 2:50 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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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> > Wien at zeus.theochem.tuwien.ac.at
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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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>



-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
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