Again thank you so so much Prof. Nick Papior
On Sun, Feb 4, 2018 at 11:44 PM, Nick Papior wrote:
> I used PDOS from siesta, just as you said you did in your original post.
>
> 2018-02-04 17:25 GMT+01:00 Suman Chowdhury :
>
>> Just let me know how did you calculate the DOS..
>>
>> On Sat, Feb 3, 2018 at 3:04 AM, Nick Papior wrote:
>>
>>> Dear Suman,
>>>
>>> I think you should solve this yourself.
>>>
>>> 2018-02-02 5:56 GMT+01:00 Suman Chowdhury :
>>>
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
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 >:
>
>> 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
>>> 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-
> 79, West Bengal, India.*
>
>
--
Kind regards Nick
>>>
>>>
>>>
>>> --
>>> *Dr. Suman Chowdhury*
>>>
>>>
>>>
>>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>>> 79, West Bengal, India.*
>>>
>>>
>>>
>>
>>
>> --
>> *Dr. Suman Chowdhury*
>>
>>
>>
>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
>> 79, West Bengal, India.*
>> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>>
>>
>
>
> --
> Kind regards Nick
>
--
*Dr. Suman Chowdhury*
*Assistant Professor Dept. of Physics, Bangabasi College Kolkata-
79, West Bengal, India.*
* Ph no-+91-9830512232 <+91%2098305%2012232>*
>>>
>>>
>>> --
>>> Kind regards Nick
>>>
>>
>>
>>
>> --
>> *Dr. Suman Chowdhury*
>>
>>
>>
>> *Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79,
>> West Bengal, India.*
>> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>>
>>
>
>
> --
> Kind regards Nick
>
--
*Dr. Suman Chowdhury*
*Assistant Professor Dept. of Physics, Bangabasi College Kolkata- 79,
West Bengal, India.*
* Ph no-+91-9830512232*
