[Wien] Band gap(Wien2k)

[Hong Jiang]

Hi,
I guess a simpler way to get the band gap might be the following:
    In the case.scf, there are bandranges like

          Bandranges (emin - emax):
:BAND   :   2   -1.342369   -1.287164
:BAND   :   3   -1.319547   -1.287164
:BAND   :   4   -1.300594   -1.287164
:BAND   :   5   -0.713233   -0.585214
:BAND   :   6   -0.585964   -0.516677
:BAND   :   7    0.162252    0.291982
:BAND   :   8    0.217723    0.372030
:BAND   :   9    0.217723    0.416856
:BAND   :  10    0.384882    0.565678
:BAND   :  11    0.438274    0.567882
:BAND   :  12    0.483644    0.605570
:BAND   :  13    0.844622    0.918123
:BAND   :  14    0.844622    0.948978
:BAND   :  15    1.037366    1.180795
:BAND   :  16    1.086124    1.299682
:BAND   :  17    1.142834    1.299682
...

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.60557

using the Fermi energy level at the a few lines later
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.60557

One can see immediately the valence band minimum (VBM)  being 0.605570 
Ry and conductance band maximum (CBM)  being  0.844622  Ry.
So that the band gap being  0.845- 0.606  = 0.239 Ry = 3.25 eV


I hope this helps.

   Hong


   

Udai Pratap Verma wrote:
> Dear Sir,
>  
> First Thanks for your suggestion. I have check out the .output1 file 
> and find the eigen value for different k-points. also I have check the 
> k-points 0.0 0.0 0.0 try to find out the energy gap. but still not. 
> Please i want your valuable time to shortout this problem.
>  
> Thanks in advance
>
>     ----- Original Message -----
>     *From:* ARIN CHURCH <mailto:anin1996 at gmail.com>
>     *To:* A Mailing list for WIEN2k users
>     <mailto:wien at zeus.theochem.tuwien.ac.at>
>     *Sent:* Thursday, May 10, 2007 10:55 PM
>     *Subject:* Re: [Wien] Band gap(Wien2k)
>
>     The eigenvalues of kpoints are saved in case.outpu1, so you can
>     check this file.
>
>     2007/5/11, Udai Pratap Verma <upv at airtelbroadband.in
>     <mailto:upv at airtelbroadband.in>>:
>
>         Any body can help me, which file contains the information of
>         band gap its difficult to locate the band gap in ghostscript
>         plot any body can help me.
>          
>         Thanks in advance.
>          
>
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