[CP2K-user] [CP2K:20319] CP2K xTB module bug report

[Jürg Hutter]

Hi

this option has not been implemented for xTB (and all other
semi-empirical methods).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 王子懿 <wzycsust at gmail.com>
Sent: Wednesday, June 12, 2024 5:20 AM
To: cp2k
Subject: [CP2K:20317] CP2K  xTB module bug report

Dear Developers,
     CP2K cannot output bqb files (&DFT/&PRINT/&E_DENSITY_BQB<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/E_DENSITY_BQB.html>) properly when using xtb for calculations. But it works when standard GPW DFT is conducted.
In addition, the cube file can be output normally when using xtb, so I assume this may be a bug in the xtb module.

Best regards
Ziyi Wang

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