search

Jonsnow-willow / GPUMD-Wizard

Material structure processing software based on ASE (Atomic Simulation Environment)
42 stars 4 forks source link

how to compute elastic constants of model.xyz #1

Closed re-breath closed 3 months ago

re-breath commented 3 months ago

Hello, dear developers： I have been watching how gpump-wizard calculates the elastic constant for a long time, but I still don't know how to set the elastic constant that allows gpump-wizard to calculate complex models. My model file is a model that has been expanded and quenched, so its crystal form cannot be described. In this case, how can I use gpump-wizard to calculate the elastic constant? How to set model.xyz to be read directly to calculate the elasticity constant.

re-breath commented 3 months ago

image

Jonsnow-willow commented 3 months ago

Thank you for your interest and use of the wizard. The wizard is designed for standardized modeling and property calculation of metals. However, we have also received feedback from users who wish to perform calculations on specific configurations. We will consider adapting the wizard to accommodate these specific configurations.

Regarding your request, it's important to note that the wizard itself does not compute elastic constants. Instead, it utilizes Calorine for this purpose. You can try the following code: https://calorine.materialsmodeling.org/tutorials/elastic_stiffness_tensor.html#

Additionally, you can also use GPUMD to calculate elastic constants (if you are using the neuroevolution potential (NEP) ):https://gpumd.org/gpumd/input_parameters/compute_elastic.html You can use gpumd-wizard to invoke GPUMD like this:

from wizard.atoms import Morph

Morph(atoms).gpumd(run_in= ['potential nep.txt',
                            'compute_elastic 0.01 cubic'])
re-breath commented 2 months ago

Thanks for your reply.😁