[Pw_forum] kpoints for transmission calculations and complex band structures?

[Yue-Wen Fang]

Dear Dr. Filipe,

Thank you for your kind assistance! It seems that I cannot get empirical
parameters here, thus performing many tests for k grid convergence as you
said could be the only way to settle the matter.

Bests
Fang



2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima <
flima at if.usp.br>:

> Dear Fang,
>
> Unfornately I don't have any experience with the systems you are
> investigating, but I'll add my comments that might provide you some
> insights.
>
> The answer for your question is simple but will require some effort to
> accomplish it: you must test your system and make sure the properties are
> converged.
>
> Convergence means the following: As you increase a given parameter that
> you are tracking, the results are not changing anymore.
>
> In order to achieve that for your systems, I would recommend two things:
>
> 1) Look for the literature and check the parameters they used the same
> systems.
>
> 2) Do a series of tests increasing the parameters at a point that the
> properties you are investigating are not changing anymore. We all know that
> for some systems these tests might be prohibitive (this is why the step 1
> is so important). In that case, go for the best grid you can simulate and
> honestly note that on the reports. Just to remember you, if the DOS and
> total energy are converged, your tests for band structure can be only NSCF.
> But please MAKE A BACKUP of your ".save"  folder (if you are using the
> wf_collect=.true.) because the NSCF messes up with the restart.
>
>
> I hope you find at least part of these insights useful.
>
> Best regards,
>
> Filipe
>
>
>
>
>
>
> On Sun, Sep 6, 2015 at 8:31 AM, Yue-Wen Fang <yuewen.fang at gmail.com>
> wrote:
>
>> Dear all,
>>
>> For a  junction, e.g. Fe/MgO/Fe MTJ with a=b=2.8, c = 34 angstrom, a
>> general DOS  calculation usually require a kgrid as 11*11*1, however, could
>> anyone tell me how many kpoints do I need to set for it in transmission
>> calculation and complex band structure calculation, respectively?
>>
>> Thank you in advance!
>>
>> Bests
>> Fang
>>
>> --
>>
>> ------------------------------------------------------------------------------------------------------------
>> Yue-Wen FANG, PhD candidate
>> Key Laboratory of Polar Materials and Devices, Ministry of Education
>> <http://clpm.ecnu.edu.cn/>
>> East China Normal University  <http://english.ecnu.edu.cn/>
>>
>>
>>
>>
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>
>
>
> --
> _________________________________________
> Dr. Filipe Camargo Dalmatti Alves Lima
> Pos-Doc at Materials Physics Department.
> University of São Paulo, Physics Institute, Brazil.
> Phones:    +55 (11) 3091-6881  (USP)
>                 +55 (11) 97408-2755 (Cellphone - Vivo)
>
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>



-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education
<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
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