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.cant...@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.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 >> _______________________________________________ >> 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 > > _______________________________________________ > 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
_______________________________________________ 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
