[CP2K-user] [CP2K:15153] Large number of SCFs after optimization step

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I don't see why you need the OUTER_SCF flag on. I did a bulk optimization 
for both Au and Cu without using it and got pretty close to literature. My 
&SCF parameters were:

    &SCF
      MAX_SCF    200
      EPS_SCF    1E-6
      SCF_GUESS  ATOMIC
      CHOLESKY INVERSE
      ADDED_MOS 100 ! You could lower this
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &SMEAR T
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 300
      &END SMEAR
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.01 !You could increase this
        BETA 0.5
        NBUFFER 8
      &END MIXING
    &END SCF

I would also suggest rather using BFGS instead of LBFGS. 
On Monday, April 19, 2021 at 10:43:28 PM UTC+2 Matthias Krack wrote:

> Hello Lucas
>
>  
>
> Did you try already BFGS instead of LBFGS as OPTIMIZER? LBFGS can get 
> “stuck” when the PES is very flat.
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *Lucas 
> Bandeira
> *Gesendet:* Montag, 19. April 2021 20:56
> *An:* c... at googlegroups.com
> *Betreff:* [CP2K:15153] Large number of SCFs after optimization step
>
>  
>
> Dear cp2k group,
>
>  
>
> I am performing some calculations to find the lattice parameter of Cu. I 
> have noted that there is a moment at which the cell optimization stops and 
> a large number of SCF calculations start. The cell optimization stops, but 
> it has not converged. Find attached the input I used in this calculation 
> and the output printed. Exactly, what is happening is that only six cell 
> optimizations are performed (with no convergence). After the last one, a 
> large number of SCFs start. Can somebody help me to solve this problem? 
>
>  
>
> Yours sincerely,
>
>  
>
> Lucas Bandeira
>
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