# Tag Info

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### What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?

This is a bit late, but I would say the short answer to your direct question is: technically no, there is no "standard" reliable way, since there are several approaches to determining U self-...
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### What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?

You can calculate U in an ab initio way via linear response theory, for instance. See an example here. However, there is no guarantee that a linear response U value is empirically ideal. That is part ...
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### Database or repository with values for the Hubbard potential U?

Unfortunately, I don't believe such a resource exists. One should keep in mind that it's not just a matter of a single U value for every metal, of course. The "best" empirical U value will depend on ...
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### What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?

The answer is based on Chapter 1 - The DFT+U: Approaches, Accuracy, and Applications from the book Density Functional Calculations: Recent Progresses of Theory and Application For practical ...
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### The Hund's J - Why can this be quantified?

When I first read your question, I found it somewhat puzzling. I have to admit, I still do in part. Why? Well, even your link defines $J$ as a sum of matrix elements $\langle m,m'|V_{ee}|m',m\rangle$. ...
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### How to calculate the potential in Hubbard-U correction and when to apply it?

I assume you mean including a Hubbard U potential within a Kohn-Sham density functional theory (DFT) calculation. The main reason why you might wish to do this is because you are studying a material ...
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### In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?

I have looked into this a bit, I think in general it is ill-advised to mix codes like this unless it is needed, but VASP does not support self-consistent hubbard U (no perturbations at non-zero U). ...
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### How to run hp.x command in Quantum ESPRESSO 6.8?

Executables are soft-linked in ./bin folder of the parent directory. If you did not compile, please follow these steps. ...
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