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posted on January 16, 2023 by popsi

Hi, I am trying to do parallel NEB calculation with DFTB calculator. The following python file works without errors when the EMT calculator is used instead of DFTB. However, when DFTB is used the following error is shown: ValueError: One or more NEB images share the same calculator. Each image must have its own calculator. You may wish to use the ase.neb.SingleCalculatorNEB class

 

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