[CP2K-user] [CP2K:15650] geometry optimization completed

[Tahere Kheshti]

Dear Thomas

Thanks for your helping! I am a new user and I do not know some points.

Do you mean to use the default value for the number of optimization steps?
Yes, unfortunately in the convergence of SCF, DIIS switched to SD, you
suggested that I reduce the size. What value is good?

On Mon, Jun 28, 2021 at 11:57 PM fa... at gmail.com <fabia... at gmail.com>
wrote:

> 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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>> <In2Cl10C20H12Br4N4F8pbc.inp><In2Cl10C20H12Br4N4F8pbc.out>
>>
>>
>> ==============================
>> 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
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
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