[CP2K-user] [CP2K:18206] SKF parameter on DFTB

captain mus captainmozak at gmail.com
Thu Dec 15 09:56:32 UTC 2022

Dear CP2K Developers and Users

I want to perform an MD simulation of water using DFTB. The thing is, in 
the DFTB parameter directory, there are list of skf files for specific 
atoms (e.g., oh.spl) and one file of scc_parameter. My question is what 
kind of SKF parameter are they ?. Are they matsci or 3ob ?. Lets say I want 
to use *mio skf parameter* similar to when performed the DFTB+ software, 
how can I apply to the CP2K. Thank you very much in advance for any advice. 

My best regards

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