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Messages - 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?

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Sir as per your suggestion I have performed phonon band structure calculation for 2*2*1 super cell. But the system still have negative energy of -6.18 meV which is earlier -6.27 for unit cell. To further increase the super cell size is very difficult for computation. Could you please suggest any other way to solve this?
I am attaching here input and output for your reference.

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What  do you mean by bigger cell? whether you want to mean that I have to design a  super cell and re-optimize it and followed by phonon band structure calculation or you want to mean that I have to increase the size of the lattice vector of the unit cell and re-optimize it and followed by phonon band structure calculation. Kindly enlighten me on this topic.

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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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