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Message 487: error - HK recip 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 reciprocal 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 reduced or more k-vectors used. (Warning: reducing the convergence parameter may cause failure in the real space domain.) (See 4.1.1).



W Smith 2003-05-12