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11:55 AM
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Q: How to calculate hight of the center of the H2 molecule from surface via ASE?

Rubi AgrawalI have XDATCAR file, i want to calculate graph of time vs height of the H2 molecule(center of the H2 molecule) from surface.

 
 
4 hours later…
4:17 PM
0
Q: Optical properties (temperature dependent dielectric constant) calculation using AIMD/CPMD

Md. Jahid Hasan SagorI am trying to find dielectric constant using the mentioned method (10.48550/arXiv.2211.15571). They implement AIMD in VASP. Actually, I am familier with Quantum Espresso (not VASP) and using QE, I have plotted dielectric constant for 0k. But to include temperature effect I need to apply MD to ge...

 

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