[CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence

[Matt W]

I expect Juerg will have better suggestions, but I would suggest trying 
some different values of ENERGY_GAP 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#ENERGY_GAP> 
parameter and see if they affect the convergence behaviour.

Matt

On Thursday, March 5, 2020 at 3:56:43 PM UTC, 林敏 wrote:
>
> Dear cp2k experts,
>
>
> I am doing the single point calcualtions of 3d transition metal oxide, 
> using all electron GAPW method.
>
>
> When I using preconditioner= FULL_ALL, some cases converge very fast, in 
> several tens of scf cycles, some cases can not converge, the charge 
> distance becoming constant, like this:
>
>
> grep 'OT CG' waste1/output_75532 |tail
>
>     21 OT CG       0.18E-11    7.3     0.01617359    -29825.8903476335  
> 1.12E-08
>
>     23 OT CG       0.15E-12    7.3     0.01617359    -29825.8903476348 
> -1.27E-09
>
>     25 OT CG       0.84E-14    7.3     0.01617359    -29825.8903476335  
> 1.25E-09
>
>     27 OT CG       0.34E-13    7.3     0.01617359    -29825.8903476348 
> -1.34E-09
>
>     29 OT CG       0.67E-13    7.3     0.01617359    -29825.8903476331  
> 1.73E-09
>
>     31 OT CG       0.13E-12    7.3     0.01617359    -29825.8903476329  
> 2.33E-10
>
>     33 OT CG       0.50E-14    7.3     0.01617359    -29825.8903476336 
> -6.91E-10
>
>     35 OT CG       0.10E-13    7.3     0.01617359    -29825.8903476325  
> 1.05E-09
>
>     37 OT CG       0.40E-13    7.3     0.01617359    -29825.8903476306  
> 1.89E-09
>
>     39 OT CG       0.16E-12    7.3     0.01617359    -29825.8903476311 
> -4.33E-10
>
>
> I feel like that it's very strange, because those case have same chemical 
> componment,different space group, all other setup keep the same. (see the 
> attchment)
>
>
> What is the reason ?
>
>
> When I use preconditioner= FULL_KINETIC, both cases get converge, but very 
> slow,(several thousand scf cycles).
>
>
> So it looks like that FULL_ALL can get very fast converge, but sometimes 
> is promatic, how to solve it?
>
> Best,
>
>
> Min
>
>
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