[CP2K-user] [CP2K:14388] Struggling with getting converge for Zr(110) optimisation

[Ohaya lawrence]

Hi Lucas
Thank you for your detailed answer. From your answer, there are many values 
that I need to test. I will do my best.

在2020年12月14日星期一 UTC+8 下午11:19:33<Lucas Lodeiro> 写道：

> Hi Ohaya,
>
> As Matthias said, your SIGMA value is too small, if you use 0.2eV in VASP, 
> you have to set 2320K in CP2K, and add more orbitals... and if you delete 
> the CHOLESKY INVERSE line you could get a speed up of 10 %.
> Also there are a lot of convergence criteria which are so different 
> between the programs... for example the EDIFF in VASP is 1.0E-4 related to 
> the energy, meanwhile in CP2K the EPS_SCF is 1.0E-5 related to the 
> coefficients of the density matrix... probably with it you are getting more 
> converged energies with CP2K, and this requires more scf cycles.
> Just to mention it, for the GEO_OPT, CP2K uses 4 criterias (energy, 
> forces) and VASP uses just one, EDIFFG, the energy or the force... This 
> probably ensures better converged structures in CP2K too.
>
> If you want to compare both programs, you have to check all these 
> criteria, and match them to compare more precisely. 
>
> Finally, you use LBFGs instead of BFGs... I do not know if changing it you 
> get a speed up in the ionic relaxation, but the manual says that LBFGs is 
> for big systems, and yours is small.
>
> Regards 
> Lucas Lodeiro
>
> El dom, 13 dic 2020 a las 23:11, Ohaya lawrence (<xu... at gmail.com>) 
> escribió:
>
>> Hello everyone, I'm a green hand of CP2K. I try to compare the speed of 
>> CP2K and Vasp with  Zr(110) optimization. But  I fail to get converge 
>> for  Zr(110) optimization after 11 hours-running. Here are my input and 
>> output files.  I want to know why the same system in CP2K is so slow 
>> (compare with  2 hours-running in Vasp) and how to get a faster calculation 
>> in CP2K.  
>>
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