[CP2K-user] [CP2K:20466] Re: XC_FUNCTIONAL SCAN

[Vibhav Yadav]

Hi, 
I did try the following,
Removing OUTER_SCF, increasing MAX_SCF, with SCAN and included R2SCAN 
separately. 
Still didn't converge for the former and gave  incorrect XC_FUNCTIONAL 
error for the later.

Thank you for your time and consideration.
With regards, Vibhav Yadav
Institut für Physiklaische und Theoretische Chemie, 
Universtiat Tübingen

On Friday, July 19, 2024 at 2:47:48 PM UTC+2 Jürg Hutter wrote:

> Hi
>
> in addition you might want to try the r2SCAN functional
> (a numerically more stable version of SCAN).
>
> regards
> JH
>
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Marcella Iannuzzi <marci... at gmail.com>
> Sent: Friday, July 19, 2024 2:45 PM
> To: cp2k
> Subject: [CP2K:20464] Re: XC_FUNCTIONAL SCAN
>
> Hello Vibhav Yadav
>
> Try a smaller ALPHA for the MIXING, something like 0.005
> Remove OUTER_SCF
> Increase MAX_SCF
>
> Regards
> Marcella
>
> On Friday, July 19, 2024 at 12:50:25 PM UTC+2 vibhav... at gmail.com wrote:
> Dear CP2K admins/users,
>
> I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen 
> passivation along-with the bulk being fixed using the SCAN XC_FUNCTIONAL.
> I am facing the problem of the SCF cycles not converging, or dropping 
> below 1.0E-2.
>
> Could you let me know what's the problem, or additional criteria I should 
> be incorporating.
>
> I have attached the input file below.
> Few of the things that cannot be removed from the input file are:
> 1.) Pseudo-hydrogen, vacuum and the CONSTRAINT subsection.
>
> Thank you for your time and consideration.
>
> Regards, Vibhav Yadav
> Institut für Physiklaische und Theoretische Chemie,
> Universtiat Tübingen
>
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