[CP2K-user] [CP2K:19972] How to write "periodic" part for triclinic crystals

[Krack Matthias]

Hi Suqi

The CP2K keyword PERIODIC means periodic along the crystallographic axes a, b, c, even if the keyword labels are x, y, and z.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Suqi YANG <yangsuqi1995 at gmail.com>
Date: Monday, 26 February 2024 at 09:18
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19971] How to write "periodic" part for triclinic crystals
Hi all,

When calculating triclinic crystals, the abc axes of the crystal and the xyz axis of the Gaussview Cartesian coordinate system can not coincide, in this case, how should "Periodic" part in CP2k be described?
Thank you for answers in advance.

Best regards,
Suqi

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