Dear Nick Papior,

Thank you so so much for your help. Can you help me in this regard about
how I can get the correct coordinates for plotting the band structure??

On Thu, Feb 1, 2018 at 3:56 PM, Nick Papior <nickpap...@gmail.com> wrote:

> If I run your system without performing cell relaxations I find the
> attached eigenvalues (for the Monkhorst-Pack grid).
>
> In this case there is *only* a bandgab of ~0.5 eV. Provided that the
> cell-relaxation does not change the spectrum drastically then this is what
> you should suspect in the PDOS.
> Secondly, the PDOS is *exactly* reproducing the bandgab in this
> calculation.
>
> 1) I would highly suggest you to perform cell/coordinate relaxations in
> one directory, then afterwards perform analysis on the relaxed structure,
> PDOS, band-structure, optical, etc.
> 2) Possibly your band-structure coordinates are wrong because when I plot
> the bandstructure for this structure it does not capture the correct band
> gab (this *has* to be the problem).
>
> 2018-01-31 16:35 GMT+01:00 Suman Chowdhury <sumanchowdhur...@gmail.com>:
>
>> I have just tried to see the variation of TDOS by changing the smearing
>> parameter. But I could not observe any change in it.
>>
>> On Wed, Jan 31, 2018 at 6:44 PM, Suman Chowdhury <
>> sumanchowdhur...@gmail.com> wrote:
>>
>>> This is the fdf that I have used...
>>>
>>> On Thu, Jan 25, 2018 at 11:40 AM, Nick Papior <nickpap...@gmail.com>
>>> wrote:
>>>
>>>> Dear Suman,
>>>>
>>>> Without data (plots) or fdf file it is very difficult to help you.
>>>> It could be that your smearing parameter is too large.
>>>>
>>>>
>>>> 2018-01-24 15:13 GMT+01:00 Suman Chowdhury <sumanchowdhur...@gmail.com>
>>>> :
>>>>
>>>>> Dear SIESTA User,
>>>>>
>>>>> Recently I am getting some confusing results by using SIESTA. While
>>>>> plotting a band structure I am getting a band gap which is quite large.
>>>>> However, when I am trying to plot its corresponding total partial density
>>>>> of states (PDOS), I can clearly see that there is no existence of any band
>>>>> gap. But interestingly the component PDOS are giving the required band 
>>>>> gap.
>>>>> The problem is with the total PDOS. Do any of you have any idea about 
>>>>> these
>>>>> kinds of results...
>>>>>
>>>>> --
>>>>> *Dr. Suman Chowdhury*
>>>>>
>>>>>
>>>>>
>>>>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>>>>> 700009, West Bengal, India.*
>>>>>
>>>>>
>>>>
>>>>
>>>> --
>>>> Kind regards Nick
>>>>
>>>
>>>
>>>
>>> --
>>> *Dr. Suman Chowdhury*
>>>
>>>
>>>
>>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>>> 700009, West Bengal, India.*
>>>
>>>
>>>
>>
>>
>> --
>> *Dr. Suman Chowdhury*
>>
>>
>>
>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 700009,
>> West Bengal, India.*
>> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>>
>>
>
>
> --
> Kind regards Nick
>



-- 
*Dr. Suman Chowdhury*



*Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 700009,
West Bengal, India.*
* Ph no-+91-9830512232*

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