[CP2K-user] [CP2K:22212] 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 slab 
with the delta SCF method. Ideally I wanted to use a big all electron basis 
for the interested O atoms, a small all electron basis for other O atoms, 
and DZVP-MOLOPT basis for Pt with pseudopotential. I 
concatenated ALL_POTENTIALS and GTH_POTENTIALS together for the potential 
used for the calculation. However, the delta SCF calculations failed to 
converge. I tried as well the ground state calculation, with GPW method, 
the calculation managed to converge; but with the GAPW method and all 
electron basis, it never converges and finally return an absurd energy 
value. In addition, both calculations had a warning about Fermi-Dirac 
smearing, despite I used METHFESSEL_PAXTON smearing and 1000 ADDED_MO. Do 
you have any suggestions or fix for the issue? Thank you.

Best regards,
Hengyuan

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