[CP2K-user] [CP2K:22215] Re: SCF convergence issue with GAPW and all electron basis

[Nan Dong]

Hi Hengyuan, 

I ran the GAPW calculations with def2-SVP for O, and it converged (within 
300 SCF step) 
Based on your def2-SVP.in, I changed something in SCF section, and attached 
input and output here. 
Hope this will help. 

Best,
Nanchen 

在2026年4月30日星期四 UTC+2 21:12:25<Hengyuan Shen> 写道：

> Dear Marcella,
>
> Thank you very much for your suggestions. I switched to Fermi Dirac 
> smearing, and the GPW calculation finishes normally now, with the correct 
> total charge density. However, once I switch to GAPW calculation, the SCF 
> still failed to converge, for either aug-cc-pVTZ or def2-SVP basis. I also 
> tried to use all electron basis on only one O atom, but the convergence 
> issue still persist. Do you have any suggestions on  converging SCF for the 
> GAPW calculations? Thank you.
>
> Best regards,
> Hengyuan
>
> 在2026年4月30日星期四 UTC-7 04:44:14<Marcella Iannuzzi> 写道：
>
>> Dear Hengyuan,
>>
>> The smearing method that you are using is obviously not working properly, 
>> also in the case of GPW.
>> It is not normal that the occupation is smeared down to the first MO. 
>>  You can add as many added MOs as you want, this does not change.
>>
>>  *** WARNING in qs_mo_occupation.F:121 :: Fermi-Dirac smearing includes 
>> ***
>>
>>  *** the first MO
>>
>>
>> Indications of a wrong behaviour are also the oscillating convergence 
>>  and the non-zero total charge density 
>>
>>   Total charge density on r-space grids:       -0.0006221769
>>
>>   Total charge density g-space grids:          -0.0006221769
>>
>>
>> My suggestion is to run the GPW calculation with the Fermi-Dirac smearing 
>> to confirm that one problem is the choice of the smearing method. 
>>
>>
>> Regards
>> Marcella
>>
>> On Thursday, April 30, 2026 at 5:26:31 AM UTC+2 hengyu... at gmail.com 
>> wrote:
>>
>>> Dear CP2K community,
>>>
>>> I tried to calculate the XPS binding energy of some O atoms on a Pt 
>>> surface. I used a big all electron basis for the interested O atoms, a 
>>> smaller all electron basis for other O atoms, and GTH-MOLOPT basis for Pt 
>>> with pseudopotential. However, the SCF calculation could not converge. I 
>>> then tried the ground state calculation with a similar GPAW method and GPW 
>>> method. For GPAW method, the SCF convergence also failed, and gave me an 
>>> absurd energy. The GPW method converged after about 100 steps. Strangely, 
>>> both calculations showed warnings about Fermi-Dirac smearing, although I 
>>> used METHFESSEL_PAXTON smearing and 1000 ADDED_MO. Any idea on this issue? 
>>> Any suggestions would be appreciated. Thank you.
>>>
>>> Best regards,
>>> Hengyuan
>>>
>>

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