possible bug in Ewald routine ?
vishal... at gmail.com
Tue Mar 26 00:08:09 UTC 2013
Dear CP2K users,
EWALD section requires one to input ALPHA (ang -1) parameter. In general, I
would expect changing this value should not have any affect on the total
potential energy of the system. However, when I change ALPHA in the tests
files in CP2K tests files, the total potential energy changes a lot (for
example water512.inp in tests/Fist folder). I was wondering if there is a
bug in ewald routine or I am understanding this wrongly?
Any help on this is greatly appreciated.
Thanks in advance,
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