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

[Vyacheslav Bryantsev]

Dear Tian and CP2K developers,

I confirm for my system, which is a concentrated  aqueous salt, these 
options work with  CUTOFF=800 and it would probably work at smaller values 
also.

        &XC_GRID

               XC_DERIV NN10_SMOOTH

               XC_SMOOTH_RHO NN10
        &END XC_GRID
Interestingly, removing them requires CUTOFF of at least 1200.
A question to developers: What do these parameters do and what do those 
specific options mean?
There is very little information in the manual about these options.

Thank you
Slava
Vyacheslav Bryantsev

On Thursday, June 4, 2020 at 6:22:38 AM UTC-4, Hua Tian wrote:
>
> Dear Prof. Hutter and Bryantsev,
> In my FPMD simulations for aqueous solutions 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 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----c... at googlegroups.com wrote: ----- 
>> To: "cp2k" <c... at googlegroups.com> 
>> From: "Vyacheslav Bryantsev" 
>> Sent by: c... at googlegroups.com 
>> 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   
>>
>>
>>   
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>>
>>   
>>
>
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