[CP2K-user] [CP2K:16813] SCF didn't cocnverge

[Krack Matthias (PSI)]

Hi Andy

For metallic systems (no band gap), you need to apply “smearing<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html>” and possibly also k point<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html> sampling.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of ce fu <flancli97 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 6 April 2022 at 12:27
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16813] SCF didn't cocnverge


Dear CP2K All,

      Recently, I used CP2K to calculating a alloy structure. I had download a .cif file from materials project, and then to added a CO molecule, it couldn’t to converge. I have tried to decrease ALPHA value from 0.4 to 0.05 and increase cutoff value, unfortunately, that seem dose not work.

       So, I need some help to fix this problem ,to be a toddler ,I hope some expert can tell me what should I do or learn . I will be very glad for any response.

Andy
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