Weird forces
Kyle
kyle... at gmail.com
Tue Mar 2 19:27:16 UTC 2010
Dear experts,
I'm a new user of cp2k and I'm trying to learn to use it starting from
regtests. When I modified a regtest and printed out the forces, they
look weird to me.
The system has 2 water molecules: 1 QM and 1 MM. These two molecules
are on the same plane (y coordinates are 0). I've turned off
periodicity so that there shouldn't be any forces on y direction, but
in the output, I see forces like this:
6
FORCES| (a.u.)
O 2.3480705473 -0.1758649026 -0.8433977677
H 0.0546465145 0.2126359382 -0.2627404736
H -2.3771471785 -0.0367742437 1.1356514635
O 0.0034510142 -0.0004321212 0.0104995913
H -0.0506123656 0.0004871507 -0.0429205567
H 0.0215013774 0.0001120302 0.0032855353
Is it wrong? I've tried exactly the same calculation using an early
executable (from 2008) and got this:
6
FORCES| (a.u.)
O -0.0273598561 0.0000000005 -0.0192903618
H 0.0055371483 0.0000000000 0.0300428993
H 0.0252415166 0.0000000000 -0.0056232623
O -0.0109790737 0.0000000000 -0.0187158940
H -0.0232318220 0.0000000000 0.0038225881
H 0.0307346315 0.0000000000 0.0099562861
These forces make much more sense to me, but why is there
inconsistency between the two versions? I've uploaded input files in
2H2O.tgz.
Thanks a lot in advance,
Yours,
Kyle
More information about the CP2K-user
mailing list