[CP2K-user] [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations

[hut... at chem.uzh.ch]

Hi

the renormalization is just information from the initial guess.
The superposition of atomic densities can result in initial
densities that are not representing the requested spin state.
A rescaling is used to fix that. As you can see in the output, all 
of this happens before KS interations start.

regards

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 01:22PM
Subject: Re: [CP2K:12212] Re: Spin Polaization in Kohn-Sham calculations

Oh I understand. Of course that need not be integer. So the printed multiplicity when relax multiplicity is on is incorrect. What about the number of electrons? It prints a renormalization when Multiplicity =3 and also shows the same number of up anddien when multiplicity =1 even with relax multiplicity on. I can send that output if you like. Thank you! Ron


> On Sep 12, 2019, at 07:15, hut... at chem.uzh.ch wrote:
> 
> Hi
> 
> 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.
> 
> regards
> 
> 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,
> 
> Ron
> 
> 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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