[Pw_forum] Applying sawtooth filed parallel to a system

[Thomas Brumme]

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>
> *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

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