General

To search a minimum energy path (MEP) in geometrical phase space connecting two stable structures, a nudged elastic band (NEB) method based on Ref. [90] is supported in OpenMX Ver. 3.8. 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:



2016-04-03