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jgwillingham / latticeDynamics

Python tools for phenomenological phonon calculations in the bulk and at surfaces
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Installation instruction and example file #3

Open nicodemosvarnava opened 2 years ago

nicodemosvarnava commented 2 years ago

Hi could you provide installation instructions and some examples please?

jgwillingham commented 2 years ago

Hey, I appreciate the interest! But this repo has been abandoned for some time and some of the code appears to be broken (the coulomb and green's function calculations in particular). The rest should work fine. If you're still interested, there is no proper installation procedure so you can just clone the repo and put it in your python path. I have a notebook or two which could serve as an example for you if you are still interested and would like them.

If you're familiar with julia, I made LatticeDynamics.jl which serves the same purpose as this but is faster and cleaner. (also the green's functions and coulomb actually work).

nicodemosvarnava commented 2 years ago

Hi,

I have a notebook or two which could serve as an example for you if you are still interested and would like them.

Yes, it would be great if you can share them. I want the code for something simple. Namely, I want to understand some phonon DFT calculations and I want to build a simple mass and springs model. I just need eigenvalues and eigenvectors so the python code should be fine. Those are reliable I imagine. I managed to get the phonon dispersion.

If you're familiar with julia, I made LatticeDynamics.jl which serves the same purpose as this but is faster and cleaner.

I will check it. I have some experience.

On Thu, Jun 30, 2022 at 7:37 PM George Willingham @.***> wrote:

Hey, I appreciate the interest! But this repo has been abandoned for some time and some of the code appears to be broken (the coulomb and green's function calculations in particular). The rest should work fine. If you're still interested, there is no proper installation procedure so you can just clone the repo and put it in your python path. I have a notebook or two which could serve as an example for you if you are still interested and would like them.

If you're familiar with julia, I made LatticeDynamics.jl which serves the same purpose as this but is faster and cleaner. (also the green's functions and coulomb actually work).

— Reply to this email directly, view it on GitHub https://github.com/jgwillingham/latticeDynamics/issues/3#issuecomment-1171772827, or unsubscribe https://github.com/notifications/unsubscribe-auth/AELC3YM74ZWMJBLSDTZ535DVRYVUXANCNFSM52KLAGLQ . You are receiving this because you authored the thread.Message ID: @.***>

nicodemosvarnava commented 2 years ago

Hi,

One more question. Is there a way to use the force constants from a DFT calculations to fit the phonon spectrum?

On Thu, Jun 30, 2022 at 9:28 PM Nicodemos Varnava < @.***> wrote:

Hi,

I have a notebook or two which could serve as an example for you if you are still interested and would like them.

Yes, it would be great if you can share them. I want the code for something simple. Namely, I want to understand some phonon DFT calculations and I want to build a simple mass and springs model. I just need eigenvalues and eigenvectors so the python code should be fine. Those are reliable I imagine. I managed to get the phonon dispersion.

If you're familiar with julia, I made LatticeDynamics.jl which serves the same purpose as this but is faster and cleaner.

I will check it. I have some experience.

Nico

On Thu, Jun 30, 2022 at 7:37 PM George Willingham < @.***> wrote:

Hey, I appreciate the interest! But this repo has been abandoned for some time and some of the code appears to be broken (the coulomb and green's function calculations in particular). The rest should work fine. If you're still interested, there is no proper installation procedure so you can just clone the repo and put it in your python path. I have a notebook or two which could serve as an example for you if you are still interested and would like them.

If you're familiar with julia, I made LatticeDynamics.jl which serves the same purpose as this but is faster and cleaner. (also the green's functions and coulomb actually work).

— Reply to this email directly, view it on GitHub https://github.com/jgwillingham/latticeDynamics/issues/3#issuecomment-1171772827, or unsubscribe https://github.com/notifications/unsubscribe-auth/AELC3YM74ZWMJBLSDTZ535DVRYVUXANCNFSM52KLAGLQ . You are receiving this because you authored the thread.Message ID: @.***>

jgwillingham commented 2 years ago

Ok so unfortunately this code is more broken than I realized... I was just putting together the example notebook and I'm getting a band structure that has non-degenerate bands where they should certainly be degenerate. So I wouldn't recommend using this. The julia code on the other hand is testing fine so I'll put up an example notebook in that repo and hopefully that will be useful to you.

One more question. Is there a way to use the force constants from a DFT calculations to fit the phonon spectrum?

There's nothing built in to accept force constants like that, but I bet you could get it working and actually the julia code would be more easily adapted for this. Right now, there is a method $\phi$ which constructs the 3x3 force constant matrices used in the calculation. So if you just overwrite that with a method which reads your force constants, then I believe that could work. I'll include a little template for this in the example notebook I'll put up.