[CP2K-user] Extremely slow SCF convergence on O2/metal

[fa...@gmail.com]

 Dear You,

A few pointer that can improve the scf convergence:
 - decrease EPS_DEFAULT to at least 1e-12
 - increase the smearing temperature
 - increase the cutoff, 300 is rather low here
 - use BROYDEN_MIXING
 - I found that ALPHA between 0.15 and 0.2 is often a good choice for 
metallic systems
 - you can use far fewer ADDED_MOS, 20 is plenty here

Another issue you should address is the periodicity. The settings in 
&POISSON and &CELL have to match unless you really know what you are doing. 
The WAVELET solver allows for slab periodicity, see 
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/POISSON/WAVELET.html.

The attached input (ignoring the problem with the periodicity) converged 
within 120 iterations. This can probably still be improved upon.

Cheers,
Fabian

On Friday, 13 November 2020 at 17:15:05 UTC+1 Y Lu wrote:

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