Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?

Natalie Austin natalie... at
Mon Nov 9 14:19:07 UTC 2015


I was able to get FIXED_MAGNETIC_MOMENT to work for an isolated Cu55 
cluster. It turns out that there isn't a significant difference in the 
total energy if I use this keyword or not. However when I incorporated a 
nickel atom into the cluster (Cu54Ni), the optimization process was really 
slow (3 steps in 31 hours). It seems that fixing the magnetic moment in 
this case is not probable. 
So my question still stands, is setting the multiplicity important if it is 
not reflected in the final result when using the fermi keyword?

Any help with this would be much appreciated


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list