[CP2K-user] [CP2K:22079] DFTD3 scaling - possible bug

[Jürg Hutter]

Hi

the situation is a bit different in this case. CP2K takes always the parameters defined in the input (even if they are 0).
If no explicit input is given, it takes method dependent default values.

Automatic parameter determination is triggered by 'no values given in the input' and not 0 values.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Bram Van der Linden <bramvdlinden98 at gmail.com>
Sent: Monday, February 2, 2026 7:33 PM
To: cp2k
Subject: [CP2K:22077] DFTD3 scaling - possible bug

Dear,

According to the manual, the D3_SCALING is 0 by default, which will make cp2k determine s6,sr6,s8 automatically. However, if you do specify this parameter as D3_SCALING     0.0000000000000000E+00    0.0000000000000000E+00    0.0000000000000000E+00, zeroes are taken for all coefficients.

With kind regards,

Bram

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