[CP2K-user] [CP2K:22211] SCF convergence issue with GAPW and all electron basis

[Hengyuan Shen]

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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