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11:08 AM
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Q: Which IBRION tag should be used for finite displacement method in calculating Phonons spectrum?

Chi KouI am planning to use the finite displacement method for calculating phonon spectrum, and I have prepared the INCAR file below to try it on a transition metal trihalide monolayer (e.g., VI$_3$). I would be very grateful if you could please check it and tell me what I should add/omit, and if you re...

 

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