[CP2K-user] [CP2K:20464] Re: XC_FUNCTIONAL SCAN

[Marcella Iannuzzi]

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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