[CP2K-user] [CP2K:20943] How to use the SIRIUS module in CP2K to calculate iron cells and output a molden file

敬显武 gxw85720 at gmail.com
Tue Dec 3 23:24:28 UTC 2024


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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