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To search a minimum energy path (MEP) in geometrical phase space connecting two stable structures, a nudged elastic band (NEB) method based on Ref. [85] is supported in OpenMX Ver. 3.7. The detail of the implementation is summarized as follows:

In order to minimize user's efforts in using it, the functionality of NEB has been realized as one of geometry optimizers with the following features:

t-ozaki 2013-05-22