[CP2K-user] [CP2K:17685] Unphysical structure upon optimisation with SCAN and RVV10

[Krack Matthias (PSI)]

Hi

you specify in your input file only an exchange part as &MGGA_X_SCAN for the XC functional, but a corresponding correlation part like &MGGA_C_SCAN or &MGGA_C_SCAN_RVV10 is missing.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 15 September 2022 at 10:22
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17685] Unphysical structure upon optimisation with SCAN and RVV10

Dear all,
I performed a Cell-Optimization of an experimental Metal-Organic Framework. Using PBE and GrimmeD3 dispersion functional, I got an optimized cif, where the XRD pattern agrees well with experiments and the structure looks fine. I wanted to do a systematic studies to test different functionals. When I optimised the structure using the SCAN and RVV10 functional, the resulting system seems to be under a lot of strain and the diffraction pattern doesn't agree with the experiments anymore. I attach my input, output and cif for the scan run and the optimised structure with the PBE functional.

Does anyone have an idea what went wrong here/what tests I can perform?
I was thinking it might be a problem with my SCF, so doing a convergence test or maybe a test in the basis or grid.
Thank you!
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