[Wien] [partially solved] help is needed for case.inkram file (scissors operator)

[Dr. K. C. Bhamu]

Dear Experts,
I applied scissors operator in energy bands (now Ef is at VMB, previously
it was in the middle of VBM and CMB).

I reduced :FER in the case.insp.
I still have two queries:

1) I think we do not need to change anything for DOSS. is it?
2) If I CBM upward, should I adjust/ apply scissors operator in case.inkram
file:

*case.inkram*

  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (s3) inissors operator)                        *
>>>>>       I reduced :FER in case.insp by 0.134513495 Ryd. How to use it
here + 0.134513495 or      *
*


-0.134513495)?? *
  0      add intraband contributions? yes/no: 1/0
 12.60   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms


Yours Sincerely

Bhamu

On Fri, Dec 2, 2016 at 7:29 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Experts
>
> I tried to get band structure of wide band gap semiconductor. When I
> preformed usual DFT of DFT+U, I see my Ef is at VBM. But when I calculated
> PBE+mBJ+U, my VBM shifted down (if some one want to see, I will email it as
> it is not possible to attach here) by a value of -1.24689eV at M point,
> -1.24913eV at H point.
>
> So, by going through literature and from mailing list, I came to know that
> I have to apply scissors operator.
> I went through the following important links
>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11416.html
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02523.html
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14559.html
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13025.html
>
> to see how I can apply this operation.
> I could not get perfectly and puzzling, how to apply scissors operator.
>
> If I understood well then I should convert above mentioned energy into Ry
> and put into the following case files:
>
> 1) *case.int <http://case.int> for DOSS, **but where?*
> pbe             #Title
>  -1.50   0.002   3.500  0.003   #Emin, DE, Emax, Gauss-Broad
>   11   N   0.000                 #Number of DOS-cases,G/L/B broadening (Ry)
>
> 2) *in case.insp for band *
> ### Data configuration
> -21.0  12.0  2                      # energy range, energy switch (1:Ry,
> 2:eV)
> 1      0.5362044322                      # Fermi switch,  Fermi-level (in
> Ry units)    * >> If i am not wrong, I should add the rubbish energy into
> this Ef*
> 1   999                            # number of bands for heavier plotting
>   1,1
> 0      1    0.2                    # jatom, jtype, size  of heavier
> plotting
>
>  and
>
> 3) *in case.inkram*
>
>   0.1    Gamma: broadening of interband spectrum
>   0.0    energy shift (scissors operator)                         >>>>>
>        *here?? *
>   0      add intraband contributions? yes/no: 1/0
>  12.60   plasma frequencies  (from joint, opt 6)
>   0.20   Gammas for Drude terms
>
>
> *Now another query is:*
> Form the below dispersion curve, I am getting VBM at H but there is a
> small bump (peak) between K and G point which is 0.14eV towards the Ef.
> Can ignore this value? or I should apply this value (-1.1898eV or
> -0.0874486553Ryd) for scissors operator?
>
>
>
>
> Sincerely
> Bhamu
>
>
>
>
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