[CP2K-user] [CP2K:21283] frequencies

[Jürg Hutter]

Hi

are you running using a supercell (periodic) or have you set
PERIODIC NONE for CELL and POISSON Solver ?

Default is to only remove 3 translations in periodic calculations,
no rotations will be removed (3 further frequencies).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Sihem AZIZI <sihemazizi85 at gmail.com>
Sent: Thursday, March 13, 2025 10:26 PM
To: cp2k
Subject: [CP2K:21281] frequencies

Dear all,
I'm trying to calculate the frequencies of an organic molecule, and each time I get two or three negative values. I don't understand why. When I do the same thing with Gaussian, all the values ​​are positive. Can you help me? Thank you.

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