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2:16 AM
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6:52 PM
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Q: Use Atomic Simulation Environment to set DFT+U parameters with Quantum Espresso

WychhI wish to set the DFT+U parameters (ideally with the Liechtenstein’s formulation) using ASE and the Quantum Espresso calculator. I have seen that the format for QE has been updated to give the Hubbard card: https://www.quantum-espresso.org/Doc/user_guide_PDF/Hubbard_input.pdf. I have looked at us...

 

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