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Topics - Utpal Sarkar

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Questions and Answers / Raman spectra calculation
« on: August 29, 2021, 16:27 »
Is it possible to calculate Raman spectra for different temperatures?

I am a beginner in quantum ATK and facing a problem during phonon band structure calculation I am getting negative energy states. Could you please suggest me how to overcome this?
I have re optimized the structure with high force and stress tolerance but unable to get the correct phonon band structure. I am attaching the inputs and outputs for your reference.

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