NEB calculations #1827
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hongriTianqi
Computational-Nanoscience-group-USF
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NEB calculations
#1827
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Hello, thank you. |
Answered by
hongriTianqi
Feb 3, 2023
Replies: 2 comments
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Hi, thanks for you question! NEB algorithms have not been implemented in ABACUS code. However, you can use our ABACUS-ASE interface to perform NEB calculations by calling the ABACUS calculator. If you have further questions, welcome to contact us. |
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Answer selected by
baixiaokuang
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NEB and CI-NEB calculation function using ASE-ABACUS interface is under development, you can pay attention to https://github.com/QuantumMisaka/ase-neb-abacus |
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Hi, thanks for you question! NEB algorithms have not been implemented in ABACUS code. However, you can use our ABACUS-ASE interface to perform NEB calculations by calling the ABACUS calculator. If you have further questions, welcome to contact us.