[CP2K-user] [CP2K:20883] Enforcing an specific occupation of d orbitals

[Krack Matthias]

You have to specify different atomic kinds for spin up and spin down, e.g. Fe_a and Fe_b, with different (complementary) &ALPHA ad &BETA sections in the &BS section for the initial guess.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of oandr... at gmail.com <oandresg15 at gmail.com>
Date: Friday, 8 November 2024 at 15:06
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:20883] Enforcing an specific occupation of d orbitals
Dear Matthias ,
Many thanks!

If i may , I will ask a follow up , How do you distinguish between spin and spin down?

best

Andres
El viernes, 8 de noviembre de 2024 a la(s) 2:55:59 p.m. UTC+1, Krack Matthias escribió:
You can enforce an equal occupation of e.g. d(-2) d(-1) d(+1) in the first 5 SCF iterations with
L 2
&ENFORCE_OCCUPATION on
  MAX_SCF 5
  # d(xy), d(yz), d(xz)
 ORBITALS -2 -1 +1
  SMEAR
&END

Note, that some DFT+U input parameters are only available with CP2K/SIRIUS (pwdft) and vice versa.

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of oandr... at gmail.com <oandr... at gmail.com>
Date: Friday, 8 November 2024 at 14:25
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:20880] Enforcing an specific occupation of d orbitals
Dear Mathias ,

Thank for your response ,

I was wondering if you could maybe give an example ? I am still a lil lost on how is the format to represent what I got and/or the order

best

Andres Ortega-Guerrero
nanotech at surface
EMPA
El viernes, 8 de noviembre de 2024 a la(s) 11:23:17 a.m. UTC+1, Krack Matthias escribió:
Hi Andres

Yes, you can specify a list of orbitals by their M values for the chosen L value. By default, the orbitals are filled one by one with the available electrons. With SMEAR the electronic density is smeared in the selected orbitals for a given number of SCF steps (MAX_SCF) or until a certain SCF convergence threshold (EPS_SCF) is reached. Different orbitals, M values, can be selected for spin up and spin down.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of oandr... at gmail.com <oandr... at gmail.com>
Date: Friday, 8 November 2024 at 10:32
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:20877] Enforcing an specific occupation of d orbitals
Dear Forum,

I am currently , trying to provide an starting electronic configuration to enforce the initial occupation of electrons in Fe.

I came accross with the option
ENFORCE_OCCUPATION for DFT+U

I was wondering if is possible to provide an initial occupation for the d orbitals in Fe
using the option


ORBITALS: integer= 0•<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/DFT_PLUS_U/ENFORCE_OCCUPATION.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.KIND.DFT_PLUS_U.ENFORCE_OCCUPATION.ORBITALS>

Aliases: M

Usage: ORBITALS 0 +1 -1





For example if i would like a particular occupation like:

spin up      dz2=  1 dxz=  1, dyz=  1, dx2-y2=  1 dxy=  0,

spin down  dz2= 0 dxz=  0, dyz=  1, dx2-y2=  1 dxy=  0,



Like the control there is quantum espresso, starting_ns_eigenvalue



Is there any way to impose such starting occupation?



Best



Andres Ortega-Guerrero

nanotech at surfaces

EMPA




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