SCF didn't cocnverge

[ce fu]

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

[Krack Matthias (PSI)]

Hi Andy

 

For metallic systems (no band gap), you need to apply “smearing” and possibly also k point sampling.

 

Matthias

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[flan...@gmail.com]

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

[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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/36632c46-76fd-413f-8b9c-869a5446f04en%40googlegroups.com.

[flan...@gmail.com]

Hi

I know what to do, okay

Thanks for your patient help

Andy