[CP2K-user] [CP2K:20515] Re: revPBE0 CELL_OPT not converging

[alberto santonocito]

Hi Frederick,

Thanks a lot for all your suggestions.

Best,

Alberto 

Il giorno lunedì 29 luglio 2024 alle 11:08:01 UTC+2 Frederick Stein ha 
scritto:

> Dear Alberto,
> - Did you check the convergence of EPS_SCHWARZ and EPS_SCHWARZ_FORCES (not 
> set by you, check the manual)? With ADMM, it needs to be chosen tighter 
> than without ADMM. You should also check the convergence of nuclear forces 
> and the stress tensor.
> - Why do you calculate the stress tensor numerically? This is usually not 
> too accurate.
> - The cell might be too small. Beware that HF energies with cutoff radii 
> far below 5 A are usually not well converged. Compare this with your setup 
> in CASTEP (if I understand it correctly).
> You may also pre-optimize cell size and geometry independently of each 
> other before optimizing them simultaneously.
> Best,
> Frederick
>
> alberto santonocito schrieb am Montag, 29. Juli 2024 um 10:48:18 UTC+2:
>
>> Dear CP2K Users,
>>
>> I attempted a CELL_OPT calculation using the revPBE0 functional, but 
>> unfortunately, the calculation is not converging, and after a few steps, 
>> the structure deviates significantly from the experimental one.
>> I chose to use revPBE0 with CP2K because, in CASTEP, I found a good 
>> agreement between the experimental and calculated structures using the 
>> revPBE functional. However, my computational resources are insufficient to 
>> test revPBE0 in CASTEP.
>> With CP2K, this is possible due to the Auxiliary Density Matrix Methods 
>> that reduce computational costs. Unfortunately, the calculation with CP2K 
>> does not converge.
>> I would appreciate any suggestions regarding this issue.
>> I have attached the CP2K input and output  files, along with the CASTEP 
>> input and output.
>>
>> Thanks in advance for your help!
>>
>

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