[CP2K-user] [CP2K:12215] Spin Polarization in Kohn-Sham calculations
Ronald Cohen
rco... at carnegiescience.edu
Thu Sep 12 13:21:36 UTC 2019
Dear Matthias,
Thank you so much! The input is attached. I did not understand the documentation clearly! It says:
RELAX_MULTIPLICITY {Real}
Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.
I originally had .5 and then 3, thinking this was a range in allowed multiplicity.
I never saw the line Ideal and single determinant S**2 because I did not allow the jobs to finish, and it seems it is not printed earlier!
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 09:01, Krack Matthias (PSI) <matthi... at psi.ch> wrote:
>
> Dear Ron
>
> Please, could you provide the full input file for testing. A value of 3 Hartree for RELAX_MULTIPLICITY is most likely inappropriate. The argument of that keyword is not the (preferred) multiplicity but an energy tolerance allowing for a spin flip between alpha and beta electrons. The assumed multiplicity should still be given via the MULTIPLICITY keyword. In the case of O2 starting with an initial (guessed) multiplicity of 1, the spin flip should happen already in the first SCF iteration step and it should not change thereafter.
>
> You should check the output line starting with “Ideal and single determinant S**2” for the final multiplicity. I get for a gas phase O2 molecule starting with
> MULTPLICITY 1
> RELAX_MULTIPLICTY 0.01
> something like:
> Ideal and single determinant S**2 : 2.000000 2.000784
> which looks reasonable to me.
>
> HTH
>
> Matthias
>
> From: cp... at googlegroups.com <mailto:cp... at googlegroups.com> <cp... at googlegroups.com <mailto:cp... at googlegroups.com>> On Behalf Of Ronald Cohen
> Sent: Donnerstag, 12. September 2019 14:21
> To: cp... at googlegroups.com <mailto:cp... at googlegroups.com>
> Subject: Re: [CP2K:12214] Re: Spin Polaization in Kohn-Sham calculations
>
> 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 <mailto: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 <mailto:hut... at chem.uzh.ch>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <mailto:cp... at googlegroups.com> wrote: -----
> To: cp... at googlegroups.com <mailto:cp... at googlegroups.com>
> From: "Ronald Cohen"
> Sent by: cp... at googlegroups.com <mailto: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 <mailto: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 <mailto:hut... at chem.uzh.ch>
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com <mailto:cp... at googlegroups.com> wrote: -----
> To: cp... at googlegroups.com <mailto:cp... at googlegroups.com>
> From: "Ronald Cohen"
> Sent by: cp... at googlegroups.com <mailto: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 <mailto:rybk... at gmail.com>> wrote:
>
> Integrated absolute spin density is non-integer.
>
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