Hello everyone. Is there any way to run an electronic band structure calculation at 300 K using CASTEP in Materials Studio?

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Barani Kumar

Hello Duy Pham

You can visit this link

https://youtu.be/R3tM7D6tgr0?feature=shared

Duy Pham

Thanks, Barani Kumar.

But the band structure calculation shown in the YouTube link is performed at 0 K, not at room temperature.

Muhammad Awais

It's not possible to apply Temperature while doing Electronic bandgap calculations, however, you can apply strain on different dimensions and some other parameters also.

Try to apply that and use Python-based algorithm to convert the change with pressure to temperature using some transformation.

Thanks, Muhammad Awais for your suggestion.