[QE-users] Band structure calculation

[Rameswar Bhattacharjee]

Thank you Giovanni for such a wonderful explanation. It helps a lot
especially when someone is not very familiar with this field. I will go
through the documentation for more information regarding band structure.

Rameswar

On Wed, Dec 28, 2022 at 5:12 AM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> Hi,
> it is always a good practice to look at the documentation first.
>
> Here, you can find some answers to your questions:
> https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1487
>
> nks:  Number of supplied special k-points.
> So, you decide how many points you want in your path (e.g., 50) and fix
> nks to that value.
>
> How to write the k-point path: given that your crystal is 1D, this is
> an easy task. As you might read from the above link,
> you specify the units of supplied k-points after K_POINTS. Let's use
> 'crystal' units and let us suppose that the direction of periodicity
> of your crystal is the x one.
> Your path (in crystal units) begins from -0.5 0.0 0.0 and ends to 0.5 0.0
> 0.0. As an example you can specify
> K_POINTS { crystal }
> 11
> -0.5  0.0  0.0.   1.0
> -0.4  0.0  0.0.   1.0
> -0.3  0.0  0.0.   1.0
> -0.2  0.0  0.0.   1.0
> -0.1  0.0  0.0.   1.0
>  0.0  0.0  0.0.   1.0
>  0.1  0.0  0.0.   1.0
>  0.2  0.0  0.0.   1.0
>  0.3  0.0  0.0.   1.0
>  0.4  0.0  0.0.   1.0
>  0.5  0.0  0.0.   1.0
>
> A smooth band structure plot would require a finer division of the [-0.5
> 0.0 0.0] - [0.5 0.0 0.0] segment.
> The fourth column (that with all the "1.0") contains k-points weights that
> would be suitably set in the self-consistent calculation, but they do not
> affect the results in a band structure not self consistent calculation (and
> can be set to any value).
>
> Giovanni
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno dom 25 dic 2022 alle ore 17:23 Rameswar Bhattacharjee <
> rb1820 at georgetown.edu> ha scritto:
>
>> Hi Everyone,
>> I am trying to do a band structure calculation of a 1D organic crystal.
>> The path of the band should be   * -pi/a-gamma-pi/a*  as used in the
>> previous literature. Can anyone tell me how to write the k-path from -pi/a
>> to +pi/a via gamma point in the QE input? Also, how to choose the "nks"
>> value for each k-points coordinate.
>>
>> Any suggestion would be highly appreciated. I am attaching an image from
>> a previous literature for a sample reference. Thank you in advance and
>> Merry Christmas to all!!!!
>>
>> Rameswar Bhattacharjee
>> Georgetown University
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221228/c607b93d/attachment.html>