[CP2K-user] [CP2K:20068] Re: SKF parameter on DFTB

[jianhan liao]

hello friend, I want to load 3ob too. I have  no ideal on how to change the 
skf file to sql file that are suitable for cp2k

在2022年12月15日星期四 UTC+8 17:56:32<captain mus> 写道：

>
> 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
> MuS  
>

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