[Ruben Quiroz]

A part of the answer is that L doesn’t remain fixed. When we increase the lattice parameter and keep the amount of atoms fixed, they move further apart. This makes L increase!

The rest of the question I don’t quite know the answer to.

[Ruben Quiroz]

I have the same problem. I however don’t find ITA settings. Where is that, in the COD database, in the Cif file or on the B ilbao website?

Cheers
Rubén

[Ruben Quiroz]

Ahh, ofcourse, in the beginning the emphasis was so much on the theorems that I took them to heart maybe a bit to much. As long as the black magic for the perfect XC functional is not performed densities will be approximate!

Thank you so much 🙂

[Ruben Quiroz]

Did you do proper convergence testing for both potentials? Because I also had hugely different results when using a different potential but they went away when I increased the computation time.

[Ruben Quiroz]

I thought you should get an exact answer for the correct exchange correlation energy?

[Ruben Quiroz]

What is this Self Consistent Field Theorem and how does it apply?

[Ruben Quiroz]

Wow, can you really use this Frontier system?

[Ruben Quiroz]

Why wouldn’t a gas in a closed rectangular box have a definite shape and volume?

[Ruben Quiroz]

ohh I always understood Electromagnetism as synonymous with the Maxwell Equations. I agree EM isn’t ab initio but this is due to Quantum effects. Curious that you understood it differently.

[Ruben Quiroz]

Is your personal focus more on the theoretical or the experimental part of Material Science?

[Ruben Quiroz]

Dear Jason

How did you end up taking a course halfway across the globe?

And I would love to come visit Florida one day, I am however a little afraid of the “Florida Man”.

Cheers

Rubén

[Author]

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