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

[Xiaoming Wang]

Thank you Matthias.

Best,
XIaoming

On Tuesday, January 29, 2019 at 3:38:00 AM UTC-5, Matthias Krack wrote:
>
> 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 <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Xiaoming Wang
> *Sent:* Dienstag, 29. Januar 2019 04:18
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *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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