[CP2K-user] [CP2K:21117] SiO2 - surface optimization

[Jürg Hutter]

Hi

you can't use these basis sets (all electron) with pseudopotentials (PP).
The PP are needed if you use the GPW method (default).
Have a look in the tutorials on cp2k.org for information regarding
the fundamentals if you are not familiar with it.
I would also strongly advice to use a simple GGA functional for
learning and testing. Hybrid functionals will cost you
enormous amounts of CPU time.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of BHARATHY R <bharathy1882 at gmail.com>
Sent: Thursday, February 6, 2025 2:54 PM
To: cp2k
Subject: [CP2K:21115] SiO2 - surface optimization

Hi everyone, I am new to CP2K and trying to optimize the SiO₂ surface, but I am encountering errors. Can anyone help me with working on solid surfaces in CP2K and optimizing the SiO₂ surface?. I am trying to optimize the SiO₂ surface using the 6-311++G(d,p) basis set and the B3LYP functional.

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