ML_ABN

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Revision as of 14:27, 13 October 2022 by Singraber (talk | contribs)

In context of the machine-learned force fields method this file serves as an output for the collected training data set. When running VASP with ML_ISTART=0,1 or 3 it is automatically written out whenever a learning step is performed. The file format is shared with the ML_AB input file, for further details please have a look at the ML_AB Wiki entry. An ML_ABN file can be reused as a starting point for continuation runs (ML_ISTART=1) and local reference configuration re-selection runs (ML_ISTART=3) simply by renaming (or copying) it to ML_AB.