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8:23 AM
posted on October 21, 2021 by Pavel_Ondracka

Hi all, is it possible to read DFT input settings somehow with ASE? I’m looking at the interface for Quantum Espresso (but this is likely a general question). I can now read the structure fine from older calculations, do some modifications but then when I want to set up the calculator, I need to input the Quantum Espresso settings manually. Is it possible to somehow read it autom

 

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