Magnetic properties using CP2K

[Henrique Junior]

Hi, I'm new to cp2k but I have some experience with ORCA and NWchem.
My work is related to molecular magnetism in solid state chemistry for my Masters degree and I have reached a point that I need to describe my systems like a solid instead of a gas (like what I'm doing with ORCA and NWChem). Here are my questions:

• Is there a GUI to help creating inputs (like Gabedit)?
• Is there a module to perform broken symmetry calculations (like BrokenSym and FlipSpin in ORCA)?
• Since I'm interested in magnetic properties, dows cp2k have any nice features specific for this field?

Thank you in advance

[S Ling]

1. There are several tools listed on the following webpage which might help you to create inputs:

http://www.cp2k.org/tools

2. For broken symmetry calculations, I think you are talking about high-spin and low-spin electron configurations? This can be achieved by a combined usage of MULTIPLICITY keyword in &DFT subsection and &BS section in &KIND subsection. Have a look at the following post by Marcella on how to use the &BS section to break symmetry:

https://groups.google.com/forum/#!searchin/cp2k/$26BS$20ALPHA$20Flo/cp2k/8fTVlCEjSME/iUem9cK1-McJ

There should be some other discussions on the topic in the Google group. Just search for it.

3. As far as I am aware, there is no dedicated features for magnetic properties, but you may use the keywords and sections mentioned above to obtain different magnetic configurations and calculate some of the magnetic properties (e.g. magnetic moments, exchange energy, etc) which you might be interested in.

SL

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[Henrique Junior]

Thank you for your very useful reply. I'll take a look.