[CP2K-user] [CP2K:20212] Automatic basis set generation not activated
Jia-Run Huang
huangjr9710 at gmail.com
Wed May 15 15:38:02 UTC 2024
Hello,
I am trying to run a SP with a hybrid functional and the ADMM method. When
i use ADMM with AUX_FIT basis sets, I get this error:
Automatic basis set generation not activated
I have checked the AUX_FIT keywords and cannot solve it. Want some help.
Best,
J.-R. Huang
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH-q6
BASIS_SET AUX_FIT admm-dzp-q6
POTENTIAL GTH-PBE
&END KIND
&KIND Fe
ELEMENT Fe
BASIS_SET DZVP-MOLOPT-SR-GTH-q16
BASIS_SET AUX_FIT admm-dzp-q16
POTENTIAL GTH-PBE
MAGNETIZATION 4.00
&END KIND
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