[CP2K-user] 自动回复: [CP2K:16272] Re: Improve extrapolation between relaxation steps?

[Marcella Iannuzzi]

Hi Nick

 Actually EPS_SCHWARZ 1e-7. is not very tight. Maybe too many integrals are 
screened out instead. 
The ASPC extrapolation methods might help. 
You could also try diagonalization+mixing+smearing with a high smearing 
temperature, but this is in general slower than OT. 
Best
Marcella


On Thursday, November 18, 2021 at 7:03:05 PM UTC+1 nwi... at berkeley.edu 
wrote:

>
> There are not many energy fluctuations. Looking at printed force_eval 
> (below) it shows that it pretty consistently decreases, with only one CG 
> step moving away from minimum. I have not tried biasing the magnetization. 
> Convergence does not seem to be unstable, it is very consistent, it's just 
> much slower than I would expect for a proper wfn extrapolation considering 
> the energy is changing by a small amount and the spin moment/charge on the 
> site is not changing dramatically between steps.
>
> It is possible, and has been pointed out to me, that the issue is the 
> combination of (a) longrange HF functional, (b) shallow state, and (c) a 
> reasonably tight screening of EPS_SCHWARZ 1e-7. The very small integrals 
> that this introduces may cause the condition number to go up, therefore 
> making the calculation slower.
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.957685447298900
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.962799617469500
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.968174215491672
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.969982458291270
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.974875112599875
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.977152106254835
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.983613254400552
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.987573339468327
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.975501539662218
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.980535609151048
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.985348311781308
>
>  ENERGY| Total *FORCE_EVAL* ( QS ) energy [a.u.]:            
> -6495.988025124417618
> On Thursday, November 18, 2021 at 1:18:07 AM UTC-8 7510... at qq.com wrote:
>
>> 你好，我已收到邮件~谢谢
>
>

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