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

[Krack Matthias (PSI)]

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.

HTH

Matthias

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

Hello,

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

Best,
XIaoming
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