rnalo... at gmail.com
Fri Nov 11 16:07:46 CET 2011
Dear CP2K Users,
I have been trying to calculate the Wannier spreads for a specific
atom in my system. Briefly the system
consists of a dihydrate HCL crystal, and I am interested in analyzing
the Wannier center's and spreads for one
of the oxygen atoms in the system. There appears to be something
strange in the magnitude of the Wannier spreads after a RESTART for
one of the oxygen's I am interested in. This oxygen atom forms part of
a water molecule that shares a proton with another water molecule.
I have an MD simulation consisting of 200MD steps where the spreads
look physically healthy for this oxygen (roughly all between
0.71-0.76). When I restart the MD simulation, the value of the spread
of one of the centers jumps to 0.98 which is rather strange. To
determine if this was something to do with the restart, I recalculated
Wannier spreads using the same configuration, this time with just a
single point calculation. I am able to reproduce the original centers
and also the spreads look healthy again.
Is there something specific that needs to be done for the RESTARTS
when calculating Wannier center's or spreads?
Any help would be appreciated.
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