15 votes

How to find Young's Modulus using stress strain curve using Python?

I designed the Python program a few years back but haven't looked at it in some time. The __init__.py line can be commented out for your usage. That "model" was for my team's use case, and ...
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14 votes
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How to find Young's Modulus using stress strain curve using Python?

I was able to run the code on your data and got a Young's Modulus of $2.08236\times10^{-5}$. This clearly doesn't seem right for an aluminum system, though I don't know the units you are using. To get ...
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11 votes

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

If you have already obtained satisfactory convergence with a (relatively) sparse k-point grid, there is no motivation to go for a denser grid. So if you have already achieved convergence with 12x12x4, ...
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11 votes
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Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?

Basis set name versus number of total orbitals I would like to first address a part of the question that appears to be a misconception about the use of a 6-31+G(d,p) basis set, since you wrote: "...
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9 votes

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

I agree with the answer provided by Xivi76. I just wanted to add that some codes have a very nice functionality that facilitates convergence: rather than explicitly writing out a $\mathbf{k}$-point ...
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7 votes

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

As far as my knowledge this a relationship between k-points and lattice constants values. I'll give you an example of a layered hexagonal material WS2: Lattice constants : ...
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6 votes

How to make a k-point convergence test for a bulk structure with a lower k-point in the z-direction?

I will try to give the most practical answer, the reality of "is this converged" is that you cannot know without checking by going past it. You say that you would like to save time doing ...
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5 votes
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Interfacing MRCC with CFOUR for dynamic polarizability

I have got your calculation successfully completed: ...
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4 votes

How to find Young's Modulus using stress strain curve using Python?

Unfortunately, due to my reputation, I cannot comment yet. However, to the surprise of Tyberius, I would like to note that the function young_modulus does not return the Young's modulus, but the ...
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