NEP Potential with other lattice dynamics packages #830
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Hi, I'm interested in using NEP potential to study thermal transport in AlGaN alloys. From the documentation and tutorials, I understand that NEP can be used for MD simulations to predict thermal conductivities using the Green-Kubo formalism or HNEMD. But, I was wondering if NEP can interface with LAMMPS to calculate higher-order force constants and lattice thermal conductivity using other lattice dynamics packages like phono3py, alamode or shengbte? I’d appreciate your insights on this, as I couldn't find discussion s related to this. |
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Replies: 1 comment 1 reply
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Hi, GPUMD and NEP provide support to lattice dynamics such as kALDo (https://nanotheorygroup.github.io/kaldo/) and phono3py via its native python packages calorine or pynep. You can find an example using kALDo and NEP in https://github.com/dafolkner/Silicon_project/tree/main/kALDo/finite-difference and phono3py and NEP in https://gitlab.com/materials-modeling/calorine/-/blob/master/tutorials/thermal_conductivity_from_bte.ipynb?ref_type=heads Hope they are helpful. Best, Zekun |
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Hi Zekun, thanks for the quick reply! yeah, this is really helpful. |
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Hi, GPUMD and NEP provide support to lattice dynamics such as kALDo (https://nanotheorygroup.github.io/kaldo/) and phono3py via its native python packages calorine or pynep. You can find an example using kALDo and NEP in https://github.com/dafolkner/Silicon_project/tree/main/kALDo/finite-difference and phono3py and NEP in https://gitlab.com/materials-modeling/calorine/-/blob/master/tutorials/thermal_conductivity_from_bte.ipynb?ref_type=heads
Hope they are helpful.
Best,
Zekun