How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file

[敬显武]

Dear Developers,

I was able to successfully complete the calculation of the following files using the SIRIUS module and obtain an out file. But I want to get a molden file for visual analysis. What keywords should I add？

[Jürg Hutter]

Hi

unfortunately, there are not many analysis methods available for Sirius runs.
Especially, any wavefunction analysis is not available. Please also note that
Molden is a format based on Gaussian basis functions and Sirius uses plane waves.

In any case additional programming is needed to add wavefunction/density analysis options.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of 敬显武 <gxw8...@gmail.com>
Sent: Wednesday, December 4, 2024 12:24 AM
To: cp2k
Subject: [CP2K:20943] How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file

Dear Developers,
I was able to successfully complete the calculation of the following files using the SIRIUS module and obtain an out file. But I want to get a molden file for visual analysis. What keywords should I add？

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