Re: [SIESTA-L] Band Structure and PDOS results not matching

[Suman Chowdhury]

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*

Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

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

Re: [SIESTA-L] Band Structure and PDOS results not matching

[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*

Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

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  >:
>
>> 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

Re: [SIESTA-L] Band Structure and PDOS results not matching

[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 
 :

> 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*

Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

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 :
>>>
 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

Re: [SIESTA-L] Band Structure and PDOS results not matching

[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  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 :
>>
>>> 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*

Re: [SIESTA-L] Band Structure and PDOS results not matching

[Suman Chowdhury]

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 :
>
>> 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.*


SiC.fdf
Description: Binary data

Re: [SIESTA-L] Band Structure and PDOS results not matching

[Nick Papior]

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 :

> 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.*
> * Ph no-+91-9830512232 <+91%2098305%2012232>*
>
>


-- 
Kind regards Nick

Re: [SIESTA-L] Band Structure and PDOS results not matching

[sauluck]

For energy gap look at TDOS not PDOS


> 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.*
> * Ph no-+91-9830512232*
>


-- 
Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
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