Spin Polarization and Spin Density in CP2K, Can it do ？

[Linus.Xing 邢登辉]

As I post, 

1. if I want to constrian the spin polarization calculation in CP2K, how tp perform it ? Use  keyword, UKS  Ture ?

2. How to get the spin  density ? 

3. Can I get the Bader Charge Analysis, or Hirshfield Charge Analysis ?

Best wishes !

Thank you

[Samuel Andermatt]

2. If you want the spin density, add the LSD keyword to the DFT section of the input file and:
    &PRINT
      &E_DENSITY_CUBE MEDIUM (if your print level in the global section is medium)
      &END
    &END PRINT

3. If you want the Hirschfeld charges, they should be in the output file by default, at least with the newest version of CP2k (2.6).