ML_LBASIS_DISCARD

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ML_LBASIS_DISCARD = [logical]
Default: ML_LBASIS_DISCARD = .FALSE. 

Description: Controls whether calculation is continued or stopped after the maximum number of local reference configurations ML_MB for a given species is reached.


For ML_LBASIS_DISCARD=.FALSE. (default), whenever the number of local reference configurations for a given species would exceed the maximum number of allowed configurations ML_MB, the code will terminate (soft exit) and request the user to continue with and increased number for ML_MB.

For ML_LBASIS_DISCARD=.TRUE. the code will not stop, whenever the number of local reference configurations for a given species would exceed the maximum, but old configurations are replaced by new ones.

Related tags and articles

ML_LMLFF, ML_MB

Examples that use this tag