[CP2K-user] [CP2K:13670] Implicit solvent calculation cannot get converged

[Krack Matthias (PSI)]

Hi Bingxin

SCCS is not implemented with k points in CP2K.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of li bingxin
Sent: Montag, 27. Juli 2020 11:38
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13670] Implicit solvent calculation cannot get converged

Dear CP2K users,

Recently I am doing a MgO slab calculation in implicit water using SCCS block of CP2K. I used the Andreussi Method and chose the CD5 as the derivative method because it requires lower CUTTOFF. However, it seems that the SCF loops cannot get converged and do not show any tendency to get converged. I have tried changing the mixing method from BROYDEN Mixing to PULAY Mixing and also using smaller mixing alpha value (0.2,0.1). However, these methods did not work in this case.

I have attached the input file as well as the output file here.
Could anyone please help me on that? I am looking forward to your reply.

Best Regards,
Bingxin
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