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.cant...@spin.cnr.it <giovanni.cant...@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 <
rb1...@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
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_______________________________________________
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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
