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

Travis polla... at gmail.com
Mon Mar 15 22:34:11 UTC 2021


Why have you commented out the mixing section? Those settings will surely 
converge more rapidly than the default. You can also lower ALPHA for 
increased stability or increase the smearing temperature.


On Monday, March 15, 2021 at 5:33:02 PM UTC-4 jona... at gmail.com wrote:

> 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 <
> n... 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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