[CP2K-user] Some questions about AIMD in this example

Tianshu Jiang in Beijing jts2t... at gmail.com
Thu Apr 4 07:25:06 UTC 2019

Hi, every developer and user in CP2K community, 

(1). Here is an input file of cp2k, I can comprehend the whole meaning of 
the file and can run it without problem.
But what confused me is that I cannot figure out what it is calculating. 
I knew it does a AIMD calculation and the system consist of 211 atoms, 
including a graphene sheet and several H2O molecules
and a K+ ion. What phenomenon can I expect after the calculation finished ?

(2). Another question is that what result can I get from the output file of 
this calculation ? 
I opened the final *xyz and *pdb file in VMD and VESTA and got some frames, 
what else can I get from these files and 
what tool should I use ? 

(3). Finally, could anyone tell me what software is used to do Mulliken 
population analysis ? In this example, I got a *mulliken file 
but had no idea how to deal with it. 

Thanks for your reply !

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