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

[Jürg Hutter]

Hi

in addition you might want to try the r2SCAN functional
(a numerically more stable version of SCAN).

regards
JH


________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Marcella Iannuzzi <marci.akira 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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