[CP2K-user] [CP2K:11651] Re: Plot spin density of HOMO and LUMO

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 2 10:48:08 UTC 2019


what is the spin density of a single orbital? You can have the
value of the orbital or the square of the orbital. There is no
more information.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Fernan Saiz" 
Sent by: cp... at googlegroups.com
Date: 05/02/2019 12:43PM
Subject: [CP2K:11651] Re: Plot spin density of HOMO and LUMO

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:

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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