[CP2K-user] [CP2K:18531] Problem with the convergence of SCCS model

[Krack Matthias]

Dear Janson Shi

Try to reduce RHO_MAX and RHO_MIN, e.g. to 1.0E-4 and 1.0E-5 and use the default derivative method FFT instead of CD5. I suggest also to use the wfn restart file from the run without SCCS for restart. Activate an &OUTER_SCF using the same EPS_SCF value as in the &SCF section (2.0E-7 for instance) to accelerate the SCF convergence. Set MAX_SCF in the &SCF section to 20 (inner loop iteration steps, after which a new outer SCF iteration is triggered).

HTH

Matthias

From: 'Janson Shi' via cp2k <cp2k at googlegroups.com>
Date: Friday, 10 March 2023 at 05:25
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18529] Problem with the convergence of SCCS model
Dear sir,

I have stuck in the SCCS model for couple of days to calculate the system of 2D material and H2O molecules. Still, the system is quite difficult to converge. Please give me some instructions to change some related parameters in the *inp files. By the way, the system can be converged without SCCS model.

Best regards,
Janson Shi
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