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[verstraete@pcpm.ucl.ac.be]

Hi there.

I don't know the innards of ewald.F90, but that's where you'll have to 
change things. Your unit cell is probably very anisotropic, so the 
isotropic summation up to mr=33 unit cells is not enough along the short 
directions of the cell. Increase the value in Src_5common/ewald.F90 
(probably increase both mr and mg, line 318), and re-compile, as indicated 
(you'll need your own copy of the sources then). As one shell of cells is 
added at a time, you may have to do this several times to see how high a 
mr you need. Otherwise, if you increase the size of the small sides of the 
cell, or actually look at how ewald summation works, you may be able to 
eliminate the problem directly, or decide how big mr should be.

See - you don't really need to contact the group, just do as the code 
tells you :)

Matthieu

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Matthieu Verstraete             mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32 10 47 33 59
B-1348 Louvain-la-Neuve  Belgium            fax: +32 10 47 34 52