[Wien] Effective mass

[fatima DFT]

Thank you very much Luis for suggestion.

I got the point just correct me. I enlarged the band structure near VBM and
I see here I have a sharp parabola like shape
*https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/fatima.bands.agr*
<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/fatima.bands.agr>

<https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/pbe_R.bands.agr?attredirects=0&d=1>So,
I need to take only very few k-points (3-4 both side near the H-point).

Is it the correct way?

Warm regards
Fatima

On Wed, May 3, 2017 at 5:13 PM, Luis Ogando <lcodacal at gmail.com> wrote:

> Hi Fatima,
>
>    The effective mass approximation works near the band extrema (maxima
> and minima). You have to choose some points around them and fit the
> parabola. Try different number of points (distances from the maximum or
> minimum) and check the consistency of the calculated effective mass.
>    Some times, it is hard to get this consistency. Experimental values may
> help (if they exist).
>    All the best,
>                         Luis
>
>
> 2017-05-03 7:37 GMT-03:00 fatima DFT <fatimadft5 at gmail.com>:
>
>> Dear Wien2k Users,
>> From the band structure attached in below link I can calculate the
>> electron effective mass using parabola fitting but I do not know how to
>> calculate the hole effective mass as the shape of the VBM is not parabolic.
>> I wonder if someone from the mailing list could help me.
>>
>> https://sites.google.com/site/dftfatima5/letter/mailing-list
>> -queries/pbe_R.bands.agr?attredirects=0&d=1
>>
>> Warm Regards
>> Fatima
>>
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>>
>
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