[CP2K-user] [CP2K:16925] compatibility between spl and skf format in tight binding DFT

Geng Sun sungengdft at outlook.com
Mon May 9 05:24:16 UTC 2022


Hi
I wonder can I use the skf format parameters in DFTB section of CP2K?
Are the two formats (skf in DFTB+ and spl in CP2K) compatible ?
Thank you very much.
Best Wishes,
Geng

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