[CP2K-user] [CP2K:20344] D3_EXCLUDE_KIND notation

Sam Varner varner.s9 at gmail.com
Mon Jun 17 22:04:00 UTC 2024


Hello,

I have a very simple question about the D3_EXCLUDE_KIND method.

In the system definition, the KINDS are specified using elements symbols, 
e.g. H, O, Au and so forth. However, D3_EXCLUDE_KIND is asking for 
integers. Are the integers simply determined based on the order you specify 
in KIND? Are they indexed from 0 or from 1? Or is it the element number? 
(e.g. H corresponds to 1 and O corresponds to 8).

Thank you for the help!

Best,
Sam

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