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

Fernan Saiz fsai... at gmail.com
Thu May 2 10:42:50 UTC 2019

Thanks for the prompt reply. Then, the spin density for a given molecular 
orbital cannot be printed, can it be? I understand that the electronic 
density can be easily by postprocessing the wavefunctions written in the 
files generated with the command MO_CUBES, but what about the spin?

 - Fernan

On Thursday, May 2, 2019 at 12:29:30 PM UTC+2, Matt W wrote:
> Hi,
> yes, if you print with E_DENSITY_CUBE for an unrestricted calculation you 
> should get both total density and a spin density cube files.
> Matt
> 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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