[CP2K-user] [CP2K:16816] SCF didn't cocnverge

[Krack Matthias (PSI)]

Hi

ALPHA is the mixing fraction of the new density with the old one from the previous iteration step, i.e. ALPHA=0.2 will mix 20% of the new with 80% of the old density.
You may try values between 600K and 2000K as ELECTRONIC_TEMPERATURE.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "flancli97 at gmail.com" <flancli97 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 6 April 2022 at 13:42
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:16815] SCF didn't cocnverge

Hi Matthias,

I am very glad to receive your reply. Now it is running ,and to see the first SCF result.

I have a question about &MIXING and &SMEAR sections , what does ALPHA parameter and ELECTRONIC_TEMPERATURE mean? I want to know what  will be  controlled by this parameter?

I am sorry that the last message was replied in the wrong place.
Best regards!
Andy

在2022年4月6日星期三 UTC+8 18:48:27<Matthias Krack> 写道：
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: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of ce fu <flan... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Wednesday, 6 April 2022 at 12:27
To: "cp... at googlegroups.com" <cp... 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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