[CP2K-user] Wannier center calculation for solute in a solution

AkS aham.ar... at gmail.com
Tue Oct 16 17:14:23 CEST 2018


Hello,

I am new to the cp2K community and wanted to ask a question about 
application of cp2k in conjunction with Travis. I am planning to simulate a 
series of polyatomic anions in different solvents to compute the IR 
spectrum of the anions. As far as I understand, this is possible through 
the calculation of Wannier functions during the AIMD simulation. However, I 
was wondering if it is possible to limit the calculation of Wannier centers 
to the anions only and not have Wannier centers of water calculated. I 
looked at examples from CP2K summer school pages to setup  the water 
simulation and the example on this page to introduce the 
anion, https://www.cp2k.org/exercises:2016_summer_school:aimd. I appreciate 
any answers that the group may be able to provide. If you can point me to 
some tutorials, etc. which cover something similar I will be glad to follow 
along. 

Thank you,
Arun

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