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Questions related from Reilly Bautista

How to manually set climbing image in Quantum Espresso?

The NEB.X in Quantum Espresso contains a way to manually select an image file that will climb to the peak of the energy curve. CI_scheme needs to be set into 'manual' instead of...

29 May 2023 9,904 0 View

D_S (l=2) for this symmetry operation is not orthogonal for QE PDOS but not for DOS?

I am running calculations to get the DOS and PDOS of a graphene supercell using Quantum Espresso. I managed to generate a DOS plot but I always get the following error when calculating PDOS...

16 March 2023 5,297 1 View

Nickel separation taking too long to converge?

I am currently using Quantum ESPRESSO to determine the minimum distance where the interaction between two nickel atoms becomes minimal. To do so, I set up a cube with two nickel atoms inside, one...

25 January 2021 461 2 View