[CP2K-user] 自动回复: [CP2K:16268] Re: Improve extrapolation between relaxation steps?

[Nicholas Winner]

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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