[CP2K-user] [CP2K:11215] PBEsol GTH potential

Krack Matthias (PSI) matthia... at psi.ch
Tue Jan 29 08:37:56 UTC 2019

Hi Xiaoming

there is only a PBESol GTH PP parameter set for boron available from that database. People often use just the PBE GTH PP parameter sets for PBESol. Alternatively, you can generate PBESol optimised GTH PPs with the ATOM module of CP2K using the corresponding PBE parameter set as an initial guess. That fit should rapidly converge.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Xiaoming Wang
Sent: Dienstag, 29. Januar 2019 04:18
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11215] PBEsol GTH potential


Anyone has the PBEsol GTH potentials? It seems the website https://www.cp2k.org/static/potentials/ doesn't work now.

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+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com>.
To post to this group, send email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190129/5851ffc0/attachment.htm>

More information about the CP2K-user mailing list