Respected Sir,
Thank you for the inputs. Can you suggest any paper/s where the dipole interaction is explained? The paper by Meyer and Vanderbilt do not cover it. Regards, Ghadiyali Mohammed Kader, Research Scholar, Dept. of Physics, University of Mumbai. ________________________________ From: Thomas Brumme <thomas.bru...@uni-leipzig.de> Sent: Monday, January 8, 2018 4:43 PM To: Mohammed Ghadiyali; PWSCF Forum Subject: Re: [Pw_forum] Applying sawtooth filed parallel to a system 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 <thomas.bru...@uni-leipzig.de><mailto:thomas.bru...@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.bru...@uni-leipzig.de><mailto:thomas.bru...@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. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum<https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fpwscf.org%2Fmailman%2Flistinfo%2Fpw_forum&data=02%7C01%7C%7Cbdb71657d381442b310008d5567f156b%7C84df9e7fe9f640afb435aaaaaaaaaaaa%7C1%7C0%7C636510026193811705&sdata=97gqHMxgNijZ%2FHw6ndVfrwMmUXENvB9rfn3TA6Kg2ZA%3D&reserved=0> -- 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.bru...@uni-leipzig.de<mailto:thomas.bru...@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.bru...@uni-leipzig.de<mailto:thomas.bru...@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.bru...@uni-leipzig.de<mailto:thomas.bru...@uni-leipzig.de>
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