Generate "Radius of gyration" from CP2K output files

[HB H]

Hi everyone,

I have a technical issue regarding with generating the "Radius of gyration" of the spin density from maybe cube files of cp2k.

The "Radius of gyration" of one electron basically indicates how much this electron is spreading its density in the e.g. cystall. In fact, there are a lot of cp2k related studies mentioned such information, yet I just donot know where to find and how to calculate it from cp2k output files. 

I konw "Multiwfn software" can do this but it needs files that contain Gaussian type functions (GTFs) in the cube files.  

So my question is do I have to write a code, or is there any software can do this for me from any of cp2k output files?

Thx in advance,

Haibei

[Vladimir Rybkin]

Dear Haibei,

this can't be done using ouputs, but it can be done using spin density cubes. I was using the locally-modified version of cubecruncher, which I could share. However, care must be taken since under periodic boundary conditions gyration radius is strictly speaking not defined: the trick is to center the spin density in the middle of the cell (also can be done by cubecruncher) and treat it as non-periodic. 

Actually, CP2K generates .wfn files, although I am not sure whether they are of the format needed for Multiwfn (probably not).

Yours sincerely,

Vladimir

воскресенье, 27 декабря 2020 г. в 09:05:00 UTC+1, haibe...@gmail.com:

[HB H]

Dear  Vladimir,

I will be appreciated if you could kindly share the code with me, because the "gyration radius" has troubled me quite a lot recently. 

Also please let me know if there is any copyright protection of the code, or should I make any citation when I use the code.

Meanwhile, Multiwfn cannot read CP2K generated .wfn files.

Thanks again, have a nice day!

Haibei

Vladimir Rybkin <rybk...@gmail.com> 于2020年12月29日周二 下午9:35写道：

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[Vladimir Rybkin]

Dear Haibei,

please find attached. 

Usage (here I center around atom # 42):

  ./cubecruncher.x -center 42 -i  "spin_"$i".cube" -o "spin_center_"$i".cube"
   ./cubecruncher.x -dcent -i  "spin_center_"$i".cube" -o "spin_center_"$i".cube"

It will produce distr_param.dat file.

Yours,

Vladimir

  

среда, 30 декабря 2020 г. в 01:47:04 UTC+1, haibe...@gmail.com:

[HB H]

Hi  Vladimir,

Thank you very much!

Wish you best luck with your work!

Cheers,

Haibei

Vladimir Rybkin <rybk...@gmail.com> 于2021年1月4日周一 下午10:28写道：

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