[CP2K-user] [CP2K:22213] Re: SCF convergence issue with GAPW and all electron basis

[Hengyuan Shen]

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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