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

Jonathan Campeggio jonathan... at gmail.com
Mon Mar 15 21:32:46 UTC 2021

First, thank you for your rapid response and kindness. In attachment there
is the ongoing output.
Best regards,

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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