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Hengyuan

Member

Registered: 2025-09-17

Posts: 6

CP2K GPAW method failed to converge with all electron basis

Hello everyone,

I recently tried to calculate the XPS binding energy of some O atoms on a Pt surface using CP2K. 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 GAPW method and GPW method. For GAPW 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

Hengyuan

Member

Registered: 2025-09-17

Posts: 6

Re: CP2K GPAW method failed to converge with all electron basis

Here are the relevant input and output files
problem.zip

Last edited by Hengyuan (Today 02:23:16)