[Pw_forum] Applying sawtooth filed parallel to a system

[Mohammed Ghadiyali]

Respected Sir,


Thanks for the information.


Actually, I had checked this paper: Meyer and Vanderbilt, PRB 63, 205426 (2001)

And was not able to find any details regarding the parallel field, I would read the other paper as well, thanks for the reference.


I do have an additional question, is it possible to apply an electric field to a nanoribbon, like a graphene nanoribbon, which has vacuum on two axis, I have attached an input.



Regards,

Ghadiyali Mohammed Kader.

Research Scholar,
Dept. of Physics,
University of Mumbai.

________________________________
From: Thomas Brumme <thomas.brumme at uni-leipzig.de>
Sent: Monday, January 8, 2018 4:00 PM
To: Mohammed Ghadiyali; PWSCF Forum
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader,

there was no input file attached to your mail. Anyway... The electric field via "tefield"
can only be used in systems where you have a vacuum region in which you can place
the potential jump. Maybe you should have a look at, e.g.,

L. Bengtsson, Phys. Rev. B 59, 12301 (1999)

to understand what this method is about. If you want to apply an electric field via the
modern theory of the polarization have a look at the input variable "lelfield" and
example 4 of PW.

Regards

Thomas

On 08.01.2018 11:17, Mohammed Ghadiyali wrote:

Respected Sir,


Thanks for the input.


But, if one is dealing with a bulk system with no vacuum then the potential jump would be in the system?


Regards,
Ghadiyali Mohammed Kader,
Research Scholar,
Dept. of Physics,
University of Mumbai.

________________________________
From: Thomas Brumme <thomas.brumme at uni-leipzig.de><mailto:thomas.brumme at uni-leipzig.de>
Sent: Monday, January 8, 2018 3:33 PM
To: PWSCF Forum; Mohammed Ghadiyali
Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system

Dear Ghadiyali Mohammed Kader,

applying the electric field parallel to the system, thus placing the potential jump "into" the system
makes no sense and is wrong. Yet, if you provide more details on what you actually want to do,
someone might be able to help.

Regards

Thomas

On 08.01.2018 08:05, Mohammed Ghadiyali wrote:

Dear All,


Is it possible to use the sawtooth method as I require smearing for applying electric field parallel to a system?


I do understand the parameter edir can be used to specify the direction, but it also specifies the direction of vacuum.

I mean, I have a vacuum along the z-direction and I want to apply the electric field along the x and y-direction.

Then how to select the values of emoxpos and eopreg?


Regards,

Ghadiyali Mohammed Kader,

Research Scholar,

Dept. of Physics,

University of Mumbai.




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--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de<mailto:thomas.brumme at uni-leipzig.de>



--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de<mailto:thomas.brumme at uni-leipzig.de>

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