[CP2K-user] [CP2K:14951] Re: SCF not convergent in GEO_OPT

[Lucas Lodeiro]

There is something I do not understand. You said that you can converge a
scf calculation... but the geo_opt is not converging. As I can see, in your
geo_opt calculation you cannot converge not even the first scf calculation.
Are you using different scf setup for the last calculation?
If you can converge a scf calculation, I would use the same input for the
geo_opt calculation, and read the wavefunction as the guess.

El lun, 15 mar 2021 a las 18:33, Jonathan Campeggio (<
jonathan... at gmail.com>) escribió:

> First, thank you for your rapid response and kindness. In attachment there
> is the ongoing output.
> Best regards,
> Jonathan
>
> Il giorno lun 15 mar 2021 alle ore 22:11 Nicholas Winner <
> nwi... at berkeley.edu> ha scritto:
>
>> Please attach your output as so we can see the progression of the GEO_OPT.
>>
>> On Monday, March 15, 2021 at 2:09:28 PM UTC-7 jona... at gmail.com
>> wrote:
>>
>>> Hi,
>>>  I am doing a geometry optimization of a Pd slab with a molecule of
>>> ethanol. I have controlled both the coordinates and the periodicity of the
>>> problem and they seem ok. ALso, a single SCF run converges. The problem is
>>> in the geometry optimization. Where I do errors? Thank you
>>>
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