NEB calculations #1827
Answered by hongriTianqi
Computational-Nanoscience-group-USF asked this question in Q&A
NEB calculations #1827
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| Hello, thank you. |
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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.