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#1 2026-04-30 02:16:14
- Hengyuan
- Member
- Registered: 2025-09-17
- Posts: 6
CP2K GAPW 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
Last edited by Hengyuan (2026-04-30 18:10:11)
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#2 2026-04-30 02:20:58
- Hengyuan
- Member
- Registered: 2025-09-17
- Posts: 6
Re: CP2K GAPW method failed to converge with all electron basis
Here are the relevant input and output files
problem.zip
Last edited by Hengyuan (2026-04-30 02:23:16)
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#3 2026-05-01 08:00:09
Re: CP2K GAPW method failed to converge with all electron basis
Without special reasons, using Fermi-Dirac smearing is recommended.
All useful ways to facilitate SCF convergence have been collectively described and discussed in my blog article: http://sobereva.com/665
Some settings in your file are not reasonable or redundant. For example, ALPHA 0.01, is too aggressive. The settings to tune GAPW calculations are not necessary. Importantly, the cell is very small, and Pt slab it a conductor, considering k-point sampling is indispensable.
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