[Wien] Band gap(Wien2k)

[Udai Pratap Verma]

Dear Sir,

In response of my problem u have send me a exmple of case.scf file. Here u 
have subtract the fermi energy from their next energy band,  i.e. (12 -13 ). 
I am sending u my file case.pdf . please suggest me what should be our band 
gap my guess say it should be near about 3.3 eV in case of AlN, band 
position is ( 8 - 7) is it ok. Waiting for your suggestion.

Thanks in advance






> 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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