How to set K-points or symmetry points in quantum espresso to draw band diagram for HfSe5?

10 October 2023 1 3K Report

Unfortunately, I am unable to set the K-points and energy values as in the figure. Instead of M symmetry point, in the graph it gives S point. I am using the xyz file of HfSe5. Can you guide regarding this matter or suggest any other way.

Roberto D'Agosta

Dear Ayesha Kanwal,

unfortunately we do not see any figure of the BZ for your system. Are you sure that your axis are oriented in the same way as your reference? Usually an xyz file does not contain information about the axis.

Also, it might be helpful if you include your input script. That should provide enough pieces of information to give you a proper answer.

Regards,

Roberto

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