[CP2K-user] [CP2K:21848] AUX_FIT basis set is not defined
'Sergio Correal Lopez' via cp2k
cp2k at googlegroups.com
Tue Sep 23 19:21:54 UTC 2025
Dear all,
I am trying to compute the O K-edge XAS spectra of a system using the *XAS_TDP
GW2X* method with *ADMM*. However, I get the error:
*AUX_FIT basis set is not defined *
I have checked that the requested auxiliary basis sets (e.g., FIT3,
aug-admm-2) are present in my BASIS_ADMM file for every atomic kind. I also
tried using AUX_FIT_BASIS_SET instead of AUX_FIT, but the error persists.
I have attached the relevant input files. Could someone kindly advise on
how to correctly set the auxiliary basis for this calculation?
Best regards,
Sergio
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