[CP2K-user] [CP2K:16820] SCF didn't cocnverge

[flancli97 at gmail.com]

Hi

I know what to do, okay

Thanks for your patient help

Andy
在2022年4月7日星期四 UTC+8 00:32:40<Matthias Krack> 写道：

> 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: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of "
> flan... at gmail.com" <flan... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 6 April 2022 at 13:42
> *To: *"cp... at googlegroups.com" <cp... 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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>

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