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]> 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 [email protected]<mailto:[email protected]> 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: [email protected]<mailto:[email protected]>
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