[CP2K-user] [CP2K:18381] problem with basis set

[Jürg Hutter]

Hi

your XC section asks for a non complete functional. See the examples for correct definition of
functionals.
I would also strongly advice to test new setups on smaller systems before starting MD on
such large systems.

regards
JH

________________________________________
From: 'AMIT KUMAR' via cp2k <cp2k at googlegroups.com>
Sent: Wednesday, January 25, 2023 6:24 AM
To: cp2k
Subject: [CP2K:18381] problem with basis set

I want to simulate the water molecule at aug--DZVP-GTH basis set with blyp functional, but
after one step there is a drastic change in temperature and kinetic energy occurs.
I have attached the input file and energy file below. what I have done wrong.

Thanks a lot

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