Seniors please guide me how can I change the pressure or temperature in castep.. I want to calculate the band gap by changing of pressure (temperature)...
To change the pressure, keep your structure window activated and then go to
CASTEP calculations >> task >> change to geometry optimization >> More >> stress
To change the pressure, keep your structure window activated and then go to
CASTEP calculations >> task >> change to geometry optimization >> More >> stress
It is not possible to vary temperature. In CASTEP all calculations are carried out at absolute temperature (0K).
Go to the geometry optimization option and then open the more dialog. From there you can choose your desired pressure by changing stress options. I hope this will be helpful for you.
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- Thermodynamics
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