[CP2K-user] Plot spin density of HOMO and LUMO

Matt W mattwa... at gmail.com
Thu May 2 10:29:29 UTC 2019


yes, if you print with E_DENSITY_CUBE for an unrestricted calculation you 
should get both total density and a spin density cube files.


On Thursday, May 2, 2019 at 11:26:39 AM UTC+1, Fernan Saiz wrote:
> Hello all,
> I would like to ask how CP2k can print the spin densities of the HOMO 
> and/or LUMO in a cube format of a spin-polarised system. I am not sure if 
> the command E_DENSITY_CUBE can do it in combination with other ones.
> Best regards,
>  - Fernan Saiz, PhD
>  Institut de Ciència de Materials de Barcelona (ICMAB-CSIC)
>  Bellaterra, Barcelona, 08193, Spain
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