I am deeply grateful for your work in developing this software. Its computational speed is impressively fast, significantly enhancing computational efficiency. I have been researching the calculation of phonon dispersions using GULP recently. After reviewing the relevant commands and keywords, I have not found a command to adjust the calculation accuracy. For instance, in Example 5 of the phonon dispersion plot, I would like to make the calculation points denser, so that the phonon spectrum points can be connected into a continuous line, rather than being scattered.
Hi LiMa,
There is no option to change the accuracy of the curve since this depends on the force field.
However, you can easily increase the number of points - it’s just part of the “dispersion” option. So if you look this up in the help text you’ll see the option to specify “no. of k points per line”.
Regards,
Julian
thank you very much for your response, and I apologize for bothering you again. I need to partition the phonon dispersion plot according to the high-symmetry points in the Brillouin zone. Could you please advise me on how to determine the horizontal coordinates of the high-symmetry points in the phonon dispersion plot?
