[CP2K-user] [CP2K:12213] Re: Spin Polaization in Kohn-Sham calculations
Ronald Cohen
rco... at carnegiescience.edu
Thu Sep 12 12:21:14 UTC 2019
Dear Juerg,
Thank you so much. Here is what I get using the latest version on github:
When I have in the input:
UKS T
# MULTIPLICITY 3
RELAX_MULTIPLICITY 3
&KIND O2
BASIS_SET DZVP-MOLOPT-GTH-q6
ELEMENT O
POTENTIAL GTH-PBE-q6
&POTENTIAL
2 4
0.2445543000000000E+00 2 -0.1666721480000000E+02 0.2487311320000000E+01
2
0.2209559200000000E+00 1 0.1833745811000000E+02
0.2113324700000000E+00 0
&END POTENTIAL
MAGNETIZATION 2
&END KIND
The output shows:
DFT| Multiplicity 1
DFT| Number of spin states 2
Spin 1
Number of electrons: 38
Number of occupied orbitals: 38
Number of molecular orbitals: 40
Spin 2
Number of electrons: 38
Number of occupied orbitals: 38
Number of molecular orbitals: 40
Number of orbital functions: 210
Number of independent orbital functions: 210
and this number of electrons is repeated, even though there is a moment:
grep -B 3 "Number of electrons:" Opt.out
Spin 1
Number of electrons: 38
--
Spin 2
Number of electrons: 38
--
Spin 1
Number of electrons: 38
--
Spin 2
Number of electrons: 38
--
Spin 1
Number of electrons: 38
--
Spin 2
Number of electrons: 38
--
…
When I have this in the input:
UKS T
MULTIPLICITY 3
RELAX_MULTIPLICITY 3
I see:
DFT| Multiplicity 3
DFT| Number of spin states 2
and
grep -B 1 -A 2 "Re-scal" Opt.out.1
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
--
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
37 36.000 1.028
--
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
--
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
37 36.000 1.028
--
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
--
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
37 36.000 1.028
--
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
--
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
37 36.000 1.028
--
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
--
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
37 36.000 1.028
--
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
39 40.000 0.975
…
So it seems it is rescaling over and over? Or is there just a problem with the printout?
Thank you again,
Ron
---
Ronald Cohen
Extreme Materials Initiative
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco... at carnegiescience.edu <mailto:rco... at carnegiescience.edu>
office: 202-478-8937
skype: ronaldcohen
twitter: @recohen3
> On 12. Sep 2019, at 07:29, hut... at chem.uzh.ch wrote:
>
> 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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>
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