[CP2K-user] [CP2K:15643] geometry optimization completed

[fa...@gmail.com]

Hi

Your initial guess seems to be pretty bad: The structure at step 0 has a 
pressure of 5'546'592 bar and the first BFGS iteration reduces the energy 
by more than 50 Hartree, which is enormous. The volume of your cell 
increases by a factor of 2 over the 30 BFGS iterations. Maybe you could try 
to improve the initial configuration. This would certainly help the 
convergence of the SCF and BFGS.

Cheers Fabian
On Monday, 28 June 2021 at 20:50:52 UTC+2 tkuehne wrote:

> Dear Tahere, 
>
> your geometry optimization is far from being converged. Instead of 
> limiting the number 
> of optimization steps to 30, better simply rely on the convergence 
> criteria. 
> SCF convergence, however, is much better when OT switches into the SD 
> fallback mode 
> is always bad news. Try to reduce the OT stepsize …
>
> Best, 
> Thomas
>
> Am 28.06.2021 um 17:39 schrieb Tahere Kheshti <tah... at gmail.com>:
>
> Hello everyone
> I am attaching the input and output files. As you see none of the criteria 
> for optimized geometry has been reached. Do I need to increase the number 
> of optimization steps? how many is enough? (my structure has 114 atoms)
> Are the number of inner and outer SCF steps appropriate?
>
> Can you please tell me your suggestions?
> Thanks
>  
>
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> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> tho... at upb.de
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