Dear Ghadiyali Mohammed Kader,
the paper by Meyer and Vanderbilt is fine - no use to read the one by
Bengtsson.
In general, you can apply an electric field using the sawtooth potential
in every
system with at least one non-periodic direction. Note that you need to
place the
potential jump (i.e., the dipole which is used to model the electric
field) in the
vacuum region, and the field along a non-periodic direction...
In the case of your nanoribbon this would be the x- and y-direction.
Usually, you
also need to switch on the dipole correction (dipfield = .true.).
Regards
Thomas
On 08.01.2018 11:49, Mohammed Ghadiyali wrote:
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 <[email protected]>
*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 <[email protected]>
<mailto:[email protected]>
*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:[email protected] <mailto:[email protected]>
--
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:[email protected] <mailto:[email protected]>
--
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: [email protected]
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