[CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?

[Hua Tian]

Dear Prof. Hutter and Bryantsev,
In my FPMD simulations for aqueous simulation by using SCAN functional 
(with the MOLOPT-SR basis sets and the GTH  pseudopotentials for SCAN from 
the website in your e-mail.), I found that smoothing methods (e.g., 
&XC_GRID / XC_DERIV NN10_SMOOTH / XC_SMOOTH_RHO NN10 / &END XC_GRID) was 
probably important for the convergence of SCF. For a simulation using SCAN 
functional with CUTOFF 400 that SCF did not converge, adding the &XC_GRID 
part methoned above made the SCF converge. However, I did not know if this 
setting would influence the accuracy of simulations.
Sincerely, 
Tian Hua


在 2020年4月10日星期五 UTC+8下午6:31:42，jgh写道：
>
> Hi 
>
> 1) Many people have used PBE pp previously. 
>    SCAN optimized pp can be found at 
>    https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL 
> 2) Newly published SCAN parameters for D3 are available in the current 
>    version of CP2K from Github. For older version you need to 
>    add a line in the input with the parameters. 
> 3) Use very high cutoffs, depending on your system. If the cutoff is not 
>    high enough SCF will not converge smoothly to a low value (10^-7 in 
> OT). 
>    I don't have experience if the smoothing methods work to reduce the 
> cutoff. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Vyacheslav Bryantsev" 
> Sent by: c... at googlegroups.com <javascript:> 
> Date: 04/09/2020 04:50PM 
> Subject: [CP2K:13100] SCAN XC density functional: Do we have to use 
> specific PSEUDOPOTENTIALS for SCAN? Are they available? 
>
> Dear CP2K Community, 
>
> Is there a set or recommended setting for using SCAN in cp2k? 
>
> More specifically, 
> 1. Can we use PBE pseudopotentials for SCAN or this is a bad idea? If not, 
> where one can find specific pseudopotentials reparametrized for SCAN? 
> 2. Does the D3 correction work automatically now with SCAN. If not, how to 
> specify it? 
> 3. Recommendations for grid when using SCAN 
>
> Thank you, 
> Slava   
>
>
>   
>   -- 
>  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 c... at googlegroups.com <javascript:>. 
>  To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/43781524-ffdc-45d0-8899-258ace32638e%40googlegroups.com. 
>
>   
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200604/c7396d51/attachment.htm>