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Message 140: error - incorrect dodecahedral boundary condition

When calculating minimum images DL_POLY_2 checks that the periodic boundary of the simulation cell is compatible with the specifed minimum image algorithm. Program termination results if an inconsistency is found. In this case the error refers to the rhombic dodecahedral minimum image, which is inconsistent with the simulation cell. The most probable cause is the incorrect definition of the simulation cell vectors present in the input file CONFIG, these must equal the vectors of the enscribing tetragonal simulation cell.

Action:
Check the specified simulation cell vectors and correct accordingly.



W Smith 2003-05-12