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Questions related from Nadezhda Andreeva
Hello everyone. When visualizing MD simulation results in VMD, I'm getting artificial bonds between atoms when loading .xtc trajectories after the .gro file, like you can see in attached file....
16 July 2025 6,709 3 View
Good day everyone! How to make a calculation in quantum espresso using hybrid functional? What should be considered? My errors were the following: Error in routine electrons (1): dexx is...
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Hello! I try to calculate a bandstructure in quantum espresso 7.1. I did scf and band calculation. Now, I do postprocessing using bands_unfold.x But I've got an error task # 0...
27 February 2024 1,390 6 View
Hello! Could anybody help me please? How can I calculate band gap from band structure and dos? Example is attached.
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