Re: [SIESTA-L] Siesta calculation for helical structure

2022-02-12 Por tôpico Víctor Manuel García Suárez 

Dear Famiao,

Yes, indeed, that implementation is for spin spiral structures, not  
for geometrical ones. I am not sure if these last ones can also be  
simulated with a similar approach (generalized Bloch's theorem), but  
it would be worth considering it.


Best,

Victor


Fanmiao Kong  escribió:


Dear Victor,

Thanks a lot for your reply!
I had a look at these two papers. But I didn't find the version of  
siesta which can do this kind of calculation. By the way in the  
paper it is the spin texture that is spiral, which sounds different  
from the geometric spiral structure to me. I don't know if these two  
cases can be treated in the same way.


Best wishes,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK

-Original Message-
From: siesta-l-requ...@uam.es  On Behalf Of  
Víctor Manuel García Suárez

Sent: 09 February 2022 11:14
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Siesta calculation for helical structure

Dear Fanmiao,

there are versions of Siesta that can do that (see e.g. J. Phys.:
Condens. Matter 16, 5453 (2004) and Eur. Phys. J. B 40, 371–377  
(2004)). It was also going to be included in the official version,  
but I am not sure if the last one has it.


Best,

Victor

Fanmiao Kong  escribió:


Hi All,

I am wondering if there's a way to calculate helical structures in
Siesta? There's no translational periodic boundary condition but the
repeating unit is twisted by an angle.

Best wishes,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK




--
Víctor M. García Suárez
University of Oviedo and CINN




--
Víctor M. García Suárez
University of Oviedo and CINN


-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

RE: [SIESTA-L] Siesta calculation for helical structure

2022-02-11 Por tôpico Fanmiao Kong 
Dear Zeila,

Thanks for your suggestion. I don’t know if there’s general solution for this 
question, but for my current case I did make a supercell which contains more 
than 200 atoms. This seems to be the only solution now.

Best,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK

From: siesta-l-requ...@uam.es  On Behalf Of Zeila 
Zanolli
Sent: 09 February 2022 15:03
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Siesta calculation for helical structure

Dear Fanmiao
you can make a supercell large enough to host one period of oscillation.

Best
Zeila

On Tue, Feb 8, 2022 at 10:04 PM Fanmiao Kong 
mailto:fanmiao.k...@materials.ox.ac.uk>> wrote:
Hi All,

I am wondering if there’s a way to calculate helical structures in Siesta? 
There’s no translational periodic boundary condition but the repeating unit is 
twisted by an angle.

Best wishes,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK


--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)


--
---
Zeila Zanolli | associate professor, Utrecht University
Steering Committee, European Theoretical Spectroscopy Facility 
http://www.etsf.eu/
Treasurer and Board Member, Young Academy of Europe http://yacadeuro.org/

http://zeilazanolli.wordpress.com/home
Twitter: 
@ZeilaZanolli<https://vpn.icn2.cat/proxy/32d9bc05/http/intranet/Lists/Institutional%20signature/@ZeilaZanolli>


-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

RE: [SIESTA-L] Siesta calculation for helical structure

2022-02-11 Por tôpico Fanmiao Kong 
Dear Victor,

Thanks a lot for your reply!
I had a look at these two papers. But I didn't find the version of siesta which 
can do this kind of calculation. By the way in the paper it is the spin texture 
that is spiral, which sounds different from the geometric spiral structure to 
me. I don't know if these two cases can be treated in the same way.

Best wishes,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK

-Original Message-
From: siesta-l-requ...@uam.es  On Behalf Of Víctor 
Manuel García Suárez
Sent: 09 February 2022 11:14
To: siesta-l@uam.es
Subject: Re: [SIESTA-L] Siesta calculation for helical structure

Dear Fanmiao,

there are versions of Siesta that can do that (see e.g. J. Phys.:  
Condens. Matter 16, 5453 (2004) and Eur. Phys. J. B 40, 371–377 (2004)). It was 
also going to be included in the official version, but I am not sure if the 
last one has it.

Best,

Victor

Fanmiao Kong  escribió:

> Hi All,
>
> I am wondering if there's a way to calculate helical structures in 
> Siesta? There's no translational periodic boundary condition but the 
> repeating unit is twisted by an angle.
>
> Best wishes,
>
> Fanmiao
>
> Fanmiao Kong
> Department of Materials, Trinity College, University of Oxford
> Tel: +44 (0)7529931806 / +86 13162054601
> 16 Parks Road, OX1 3PH, Oxford, UK



--
Víctor M. García Suárez
University of Oviedo and CINN


-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

Re: [SIESTA-L] Siesta calculation for helical structure

2022-02-09 Por tôpico Zeila Zanolli 
Dear Fanmiao
you can make a supercell large enough to host one period of oscillation.

Best
Zeila

On Tue, Feb 8, 2022 at 10:04 PM Fanmiao Kong <
fanmiao.k...@materials.ox.ac.uk> wrote:

> Hi All,
>
>
>
> I am wondering if there’s a way to calculate helical structures in Siesta?
> There’s no translational periodic boundary condition but the repeating unit
> is twisted by an angle.
>
>
>
> Best wishes,
>
>
>
> Fanmiao
>
>
>
> Fanmiao Kong
>
> Department of Materials, Trinity College, University of Oxford
>
> Tel: +44 (0)7529931806 / +86 13162054601
>
> 16 Parks Road, OX1 3PH, Oxford, UK
>
>
>
> --
> SIESTA is supported by the Spanish Research Agency (AEI) and by the
> European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
>


-- 

---
*Zeila Zanolli *| associate professor, Utrecht University
Steering Committee, European Theoretical Spectroscopy Facility
http://www.etsf.eu/
Treasurer and Board Member, Young Academy of Europe http://yacadeuro.org/

http://zeilazanolli.wordpress.com/home
Twitter: @ZeilaZanolli



-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)

Re: [SIESTA-L] Siesta calculation for helical structure

2022-02-09 Por tôpico Víctor Manuel García Suárez 

Dear Fanmiao,

there are versions of Siesta that can do that (see e.g. J. Phys.:  
Condens. Matter 16, 5453 (2004) and Eur. Phys. J. B 40, 371–377  
(2004)). It was also going to be included in the official version, but  
I am not sure if the last one has it.


Best,

Victor

Fanmiao Kong  escribió:


Hi All,

I am wondering if there's a way to calculate helical structures in  
Siesta? There's no translational periodic boundary condition but the  
repeating unit is twisted by an angle.


Best wishes,

Fanmiao

Fanmiao Kong
Department of Materials, Trinity College, University of Oxford
Tel: +44 (0)7529931806 / +86 13162054601
16 Parks Road, OX1 3PH, Oxford, UK




--
Víctor M. García Suárez
University of Oviedo and CINN


-- 
SIESTA is supported by the Spanish Research Agency (AEI) and by the European 
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)