Re: [SIESTA-L] Band Structure - How build the block for the Orthorhombic system?

[Alex Pak]

Do you know the Space Group of your material? As Camps mentioned in a
previous email, the Bilbao Crystallographic Server is a good reference for
finding out which high-symmetry points in k-space you'd like to probe to
understand the electronic band structure.  Note that rather than sampling
the entire Brillouin zone, you are looking at the dispersion along
high-symmetry paths.

On Tue, Feb 17, 2015 at 2:52 PM, I. Camps  wrote:

> Hello Guilherme,
>
> In general the path is not for your sample. You chose the path depending
> on the symmetry of your sample.
>
> My advises:
> -) take a look in Solid State Physics books (Kittel:
> https://archive.org/details/IntroductionToSolidStatePhysics; Aschroft:
> http://www.amazon.com/Solid-State-Physics-Neil-Ashcroft/dp/0030839939)
> -) search for papers that do calculations for the same sample/symmetry as
> yours. In this way you will get a good (already used) path but will
> continuos without getting the physics behind this type of calculation
> (electronic band calculation).
>
> Regards,
>
> Camps
>
> On Monday, February 16, 2015, Guilherme Maia Sawyer <
> guisaw...@yahoo.com.br> wrote:
>
>> Hi Camps,
>>
>> I found other example... but still I couldn't understand exactly this
>> positions...
>> This is for the Silicon
>> %block BandLines
>> 1 1.5 1.5 0.0 K # Begin at K
>> 38 0.0 0.0 0.0 \Gamma # 38 points from K to Gamma
>> 36 0.0 2.0 0.0 X # 36 points from Gamma to X
>> 18 1.0 2.0 0.0 W # 18 points from X to W
>> 26 1.0 1.0 1.0 L # 26 points from W to L
>> 31 0.0 0.0 0.0 \Gamma # 31 points from L to Gamma
>> %endblock BandLines
>> How I can find the best path for my sample?!
>>
>> The only position I understand it's for Gamma...  and why this path?... I
>> gave a quick read in the paper that you told me and didn't find... but I'll
>> read again !!
>>
>> Thanks for the help!
>>
>> ___
>> Guilherme Maia Santos
>>
>> *"Se as pessoas são boas só por temerem o castigo e almejarem uma
>> recompensa,*
>> * então realmente somos um grupo muito desprezível."*
>> *(Albert Einstein)*
>>
>>
>>   Em Segunda-feira, 16 de Fevereiro de 2015 16:02, I. Camps <
>> ica...@gmail.com> escreveu:
>>
>>
>> Hello Guilherme,
>> Take a look in this link:
>> en.Wikipedia.org/wiki/Brillouin_zone
>> 
>> This is based in the paper Comp. Mat. Sci. 49 (2) 299-312, DOI:
>> 10.1016/j.commatsci.2010.05.010
>> Or any good Solid State Book.
>> There is also a server named Bilbao Crystallographic Server:
>> www.cryst.ehu.es
>> Good reading.
>>
>> On Mon, Feb 16, 2015, 19:36 Guilherme Maia Sawyer 
>> wrote:
>>
>> Hi all,
>>
>> I'm trying to plot Band Structure using the gnuband (Util from Siesta)...
>> But I have one doubt about %block BandLines that we have to write in the
>> .fdf file...
>> According the Siesta Manual, we usually write along the high-symmetry
>> directions... but where I can find it?!
>> In the manual :
>> %block BandLines
>> 1 1.000 1.000 1.000 L # Begin at L
>> 20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
>> 25 2.000 0.000 0.000 X # 25 points from gamma to X
>> 30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
>> %endblock BandLines
>> This is for an FCC lattice... I tried to find this values for this
>> lattice just to understand how build for my system... but nothing...
>> My system it's a Orthorhombic...for this one.. which is the high-symmetry
>> directions?!
>>
>> Thanks!
>>
>>
>>
>>
>
> --
>
> []'s,
>
> @mps
>
>


-- 

*Alexander J. Pak*

Graduate Research Assistant - The Hwang Group

Department of Chemical Engineering
Cockrell School of Engineering

The University of Texas at Austin
1 University Station, C0400
Austin, Texas 78712

CPE 4.422 | O: (512) 471-1839

M: (917) 637-0413 | a...@utexas.edu


 

Re: [SIESTA-L] Band Structure - How build the block for the Orthorhombic system?

[I. Camps]

Hello Guilherme,

In general the path is not for your sample. You chose the path depending on
the symmetry of your sample.

My advises:
-) take a look in Solid State Physics books (Kittel:
https://archive.org/details/IntroductionToSolidStatePhysics; Aschroft:
http://www.amazon.com/Solid-State-Physics-Neil-Ashcroft/dp/0030839939)
-) search for papers that do calculations for the same sample/symmetry as
yours. In this way you will get a good (already used) path but will
continuos without getting the physics behind this type of calculation
(electronic band calculation).

Regards,

Camps

On Monday, February 16, 2015, Guilherme Maia Sawyer 
wrote:

> Hi Camps,
>
> I found other example... but still I couldn't understand exactly this
> positions...
> This is for the Silicon
> %block BandLines
> 1 1.5 1.5 0.0 K # Begin at K
> 38 0.0 0.0 0.0 \Gamma # 38 points from K to Gamma
> 36 0.0 2.0 0.0 X # 36 points from Gamma to X
> 18 1.0 2.0 0.0 W # 18 points from X to W
> 26 1.0 1.0 1.0 L # 26 points from W to L
> 31 0.0 0.0 0.0 \Gamma # 31 points from L to Gamma
> %endblock BandLines
> How I can find the best path for my sample?!
>
> The only position I understand it's for Gamma...  and why this path?... I
> gave a quick read in the paper that you told me and didn't find... but I'll
> read again !!
>
> Thanks for the help!
>
> ___
> Guilherme Maia Santos
>
> *"Se as pessoas são boas só por temerem o castigo e almejarem uma
> recompensa,*
> * então realmente somos um grupo muito desprezível."*
> *(Albert Einstein)*
>
>
>   Em Segunda-feira, 16 de Fevereiro de 2015 16:02, I. Camps <
> ica...@gmail.com >
> escreveu:
>
>
> Hello Guilherme,
> Take a look in this link:
> en.Wikipedia.org/wiki/Brillouin_zone
> 
> This is based in the paper Comp. Mat. Sci. 49 (2) 299-312, DOI:
> 10.1016/j.commatsci.2010.05.010
> Or any good Solid State Book.
> There is also a server named Bilbao Crystallographic Server:
> www.cryst.ehu.es
> Good reading.
>
> On Mon, Feb 16, 2015, 19:36 Guilherme Maia Sawyer  > wrote:
>
> Hi all,
>
> I'm trying to plot Band Structure using the gnuband (Util from Siesta)...
> But I have one doubt about %block BandLines that we have to write in the
> .fdf file...
> According the Siesta Manual, we usually write along the high-symmetry
> directions... but where I can find it?!
> In the manual :
> %block BandLines
> 1 1.000 1.000 1.000 L # Begin at L
> 20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
> 25 2.000 0.000 0.000 X # 25 points from gamma to X
> 30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
> %endblock BandLines
> This is for an FCC lattice... I tried to find this values for this lattice
> just to understand how build for my system... but nothing...
> My system it's a Orthorhombic...for this one.. which is the high-symmetry
> directions?!
>
> Thanks!
>
>
>
>

-- 

[]'s,

@mps

Re: [SIESTA-L] Band Structure - How build the block for the Orthorhombic system?

[Guilherme Maia Sawyer]

Hi Camps, 

I found other example... but still I couldn't understand exactly this 
positions...
This is for the Silicon%block BandLines
1 1.5 1.5 0.0 K # Begin at K
38 0.0 0.0 0.0 \Gamma # 38 points from K to Gamma
36 0.0 2.0 0.0 X # 36 points from Gamma to X
18 1.0 2.0 0.0 W # 18 points from X to W
26 1.0 1.0 1.0 L # 26 points from W to L
31 0.0 0.0 0.0 \Gamma # 31 points from L to Gamma
%endblock BandLinesHow I can find the best path for my sample?!
The only position I understand it's for Gamma...  and why this path?... I gave 
a quick read in the paper that you told me and didn't find... but I'll read 
again !!

Thanks for the help! ___Guilherme Maia Santos
"Se as pessoas são boas só por temerem o castigo e almejarem uma recompensa, 
então realmente somos um grupo muito desprezível."(Albert Einstein) 

 Em Segunda-feira, 16 de Fevereiro de 2015 16:02, I. Camps 
 escreveu:
   

 Hello Guilherme,Take a look in this link:
en.Wikipedia.org/wiki/Brillouin_zoneThis is based in the paper Comp. Mat. Sci. 
49 (2) 299-312, DOI: 10.1016/j.commatsci.2010.05.010Or any good Solid State 
Book.There is also a server named Bilbao Crystallographic Server: 
www.cryst.ehu.es Good reading.

On Mon, Feb 16, 2015, 19:36 Guilherme Maia Sawyer  
wrote:

 Hi all,
I'm trying to plot Band Structure using the gnuband (Util from Siesta)...
But I have one doubt about %block BandLines that we have to write in the .fdf 
file...
According the Siesta Manual, we usually write along the high-symmetry 
directions... but where I can find it?! 
In the manual :
%block BandLines 
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLinesThis is for an FCC lattice... I tried to find this values 
for this lattice just to understand how build for my system... but nothing...My 
system it's a Orthorhombic...for this one.. which is the high-symmetry 
directions?!
Thanks! 



   

Re: [SIESTA-L] Band Structure - How build the block for the Orthorhombic system?

[I. Camps]

Hello Guilherme,

Take a look in this link:
en.Wikipedia.org/wiki/Brillouin_zone

This is based in the paper Comp. Mat. Sci. 49 (2) 299-312, DOI:
10.1016/j.commatsci.2010.05.010

Or any good Solid State Book.

There is also a server named Bilbao Crystallographic Server:
www.cryst.ehu.es

Good reading.

On Mon, Feb 16, 2015, 19:36 Guilherme Maia Sawyer 
wrote:

> Hi all,
>
> I'm trying to plot Band Structure using the gnuband (Util from Siesta)...
> But I have one doubt about %block BandLines that we have to write in the
> .fdf file...
> According the Siesta Manual, we usually write along the high-symmetry
> directions... but where I can find it?!
> In the manual :
> %block BandLines
> 1 1.000 1.000 1.000 L # Begin at L
> 20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
> 25 2.000 0.000 0.000 X # 25 points from gamma to X
> 30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
> %endblock BandLines
> This is for an FCC lattice... I tried to find this values for this lattice
> just to understand how build for my system... but nothing...
> My system it's a Orthorhombic...for this one.. which is the high-symmetry
> directions?!
>
> Thanks!
>
>

[SIESTA-L] Band Structure - How build the block for the Orthorhombic system?

[Guilherme Maia Sawyer]

 Hi all,
I'm trying to plot Band Structure using the gnuband (Util from Siesta)...
But I have one doubt about %block BandLines that we have to write in the .fdf 
file...
According the Siesta Manual, we usually write along the high-symmetry 
directions... but where I can find it?! 
In the manual :
%block BandLines 
1 1.000 1.000 1.000 L # Begin at L
20 0.000 0.000 0.000 \Gamma # 20 points from L to gamma
25 2.000 0.000 0.000 X # 25 points from gamma to X
30 2.000 2.000 2.000 \Gamma # 30 points from X to gamma
%endblock BandLinesThis is for an FCC lattice... I tried to find this values 
for this lattice just to understand how build for my system... but nothing...My 
system it's a Orthorhombic...for this one.. which is the high-symmetry 
directions?!
Thanks!