[CP2K-user] [CP2K:18154] potential setting

elephant gogogo! qumingzizhemenan at gmail.com
Tue Dec 6 10:47:25 UTC 2022


I try to use the williams potential for MD calculation. Like the following 
picture, the literature just give the parameter O-O and Ce-O. Therefore, in 
my calculation, it has the mistake: Missing critical ForceField 
parameters!. And I have also found "Missing Spline_Non_Bond_En(  CE,  CE) 
". Which means I should define the ce-ce . What should I do in this 
situation? Thank you very much!

Best Regards
[image: 1901670323382_.pic.jpg]

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/da9705ce-643e-483c-b1a4-371fb42f3804n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221206/f5d8cced/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1901670323382_.pic.jpg
Type: image/png
Size: 60871 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221206/f5d8cced/attachment-0001.png>

More information about the CP2K-user mailing list