obtaining atomic polar tensor or effective born charges in vibrational calculations

[Roel Van de Ven]

Hi all,

I am running vibrational calculations and want to obtain the atomic polar tensors (some times also called the born charges). How can one do this within cp2k? I tried setting the print level to high, but it is not printed in the output file or any of the other files. Can someone help me with this? 

Kind regards,

Roel v/d Ven

[Jürg Hutter]

Hi

Born charges are not implemented in CP2K.
You could calculate them, e.g. by finite differences of polarizabilities along atomic coordinates,
or finite differences of atomic forces along applied electrical fields.

regards

Juerg Hutter

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Roel Van de Ven <roelvan...@gmail.com>
Sent: Monday, March 14, 2022 12:57 PM
To: cp2k
Subject: [CP2K:16707] obtaining atomic polar tensor or effective born charges in vibrational calculations

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