[CP2K-user] [CP2K:21378] Re: Struggling to converge single atom calculation

[Harry Richardson]

Thank you very much for your response Frederick, 

I see there are some xc_sections that use the omega97X-D functional, 
Do you think either:
WB97X_2LP.sec 
<https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2LP.sec> or 
WB97X_2TQZ.sec 
<https://github.com/cp2k/cp2k/blob/master/data/xc_section/WB97X_2TQZ.sec>
may be suitable, or would it be better to define it myself. 


Thanks again 
Harry 
On Thursday, April 17, 2025 at 12:04:05 PM UTC+1 Frederick Stein wrote:

> Dear Harry,
> You have to setup a suitable HF section (see 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html). CP2K 
> will not do it by itself except of an available shortcut as stated in the 
> manual (see 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html). 
> Compare the already available xc_sections in the CP2K data directory (
> https://github.com/cp2k/cp2k/tree/master/data/xc_section) for their setup.
> Best,
> Frederick
>
> Harry Richardson schrieb am Donnerstag, 17. April 2025 um 11:15:16 UTC+2:
>
>> i have been suggested to use multiplicity 3, I have tried and does not 
>> affect convergence, please see attached. 
>>
>> On Thursday, April 17, 2025 at 9:36:10 AM UTC+1 Harry Richardson wrote:
>>
>>> Hi all, I am pretty new to DFT and trying to run some single atom (C) 
>>> DFT to use as a subtraction when fine tuning a machine learned force field 
>>> for MD. As such it needs to be run at the same level of theory as my full 
>>> system calculations. 
>>>
>>> I just need single point energies. 
>>>
>>> At the moment it is not converging, I have attached my input and output 
>>> files, i am using the omega97X-D functional. 
>>>
>>> Some thing I have tried include: 
>>>
>>>    - Changing the box from periodic to non periodic
>>>    - Reducing mixing
>>>    - Increasing & decreasing the size of the box 
>>>    - Changing multiplicity 
>>>    - Reducing cutoff 
>>>    
>>> The energy change per step seems to reduce over steps but does not 
>>> converge. 
>>>
>>> I am using the DZVP-MOLOPT basis set and GTH-PBE-q4 potential as 
>>> suggested in here: https://www.cp2k.org/exercises:2018_uzh_cmest:faq 
>>> potentially that is the issue? 
>>>
>>> Would appreciate any help you can provide 
>>>
>>> Thanks
>>>
>>

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