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Message 486: error - HK real space screening function cutoff violation

DL_POLY_2 has detected an unacceptable degree of inaccuracy in the screening function near the radius of cutoff in real space, which implies the Hautman-Klein Ewald method will not be sufficiently accurate.

Action:
The user should respecify the HK control parameters given in the CONTROL file. Either the convergence parameter should be increased or the sum expanded to incorporate more images of the central cell. (Warning: increasing the convergence parameter may cause failure in the reciprocal space domain.) (See 4.1.1).



W Smith 2003-05-12