[CP2K-user] [CP2K:12210] Re: Spin Polaization in Kohn-Sham calculations

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 12 11:15:33 UTC 2019


as Vladimir wrote, the value printed is the integrated ABSOLUTE
spin value. The integrated spin value is integer and given by
construction. The printed absolute value gives additional information
on localization of the different spins.


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: cp... at googlegroups.com
From: "Ronald Cohen" 
Sent by: cp... at googlegroups.com
Date: 09/12/2019 01:12PM
Subject: Re: [CP2K:12210] Re: Spin Polaization in Kohn-Sham calculations

I do not understand how you get a non-integer spin if you fill states one electron at a time for up and down states. Perhaps I do not understand ‘Integrated absolute spin density is non-integer.’  Thank you,


Sent from my iPhone

> On Sep 12, 2019, at 06:45, Vladimir Rybkin <rybk... at gmail.com> wrote:
> Integrated absolute spin density is non-integer.

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