[CP2K-user] How to get robust convergence performance?

[Ke Zhou]

More information. 
The graphene is physically stable in this strained field.

Best,
Ke 


在 2020年7月18日星期六 UTC+8下午11:05:22，Ke Zhou写道：
>
> Dear All, 
>
>
>
> Now I am simulating the strained (about 0.15, close the fracture strain) 
> single-layer graphene. 
>
> But it cannot get well convergence after running for about ~100 or ~ 1000 
> steps.
>
> I used OT method (with DIIS or CG minimizer) or direct diagonalization 
> method. But both methods are not working.
>
> Can anyone give me some suggestions?
>
> Best,
> Justin
>
>
>
> ##############
> ####### for OT #######
>       CHOLESKY OFF
>       &OT
>         PRECONDITIONER FULL_ALL
>         ! the most robust choice (DIIS might sometimes be faster, but not 
> as stable).
>         MINIMIZER DIIS ## CG
>         N_DIIS 5
>        ENERGY_GAP 1.0E-5
>       &END OT
>
>
>
> ###### for diagonalization #######
>       ADDED_MOS 100
>       CHOLESKY OFF #INVERSE
>       &SMEAR ON
>         METHOD FERMI_DIRAC
>         ELECTRONIC_TEMPERATURE [K] 300
>       &END SMEAR
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>         EPS_ADAPT 0.01
>       &END DIAGONALIZATION
>
> ....
>       &XC_GRID
>              XC_SMOOTH_RHO NN50
>              XC_DERIV NN50_SMOOTH
>       &END
>
>
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