[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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