[CP2K-user] [CP2K:20888] Enforcing an specific occupation of d orbitals

oandr...@gmail.com oandresg15 at gmail.com
Fri Nov 8 15:32:47 UTC 2024
Previous message (by thread): [CP2K-user] [CP2K:20883] Enforcing an specific occupation of d orbitals
Next message (by thread): [CP2K-user] [CP2K:20887] Enforcing an specific occupation of d orbitals
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Dear Matthias , 

Thank you , 
Here I have defined two types of Fe , where in Fe1 
I would like that Fe1 spin occupation is 
   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,


And for Fe2 
   spin up      dz2=  0 dxz=  0, dyz=  1, dx2-y2=  1 dxy=  0,

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


I dont understand how can i distinguish in ORBITALS between spin up and 
down. 


Here is the input 

&KIND "Fe1"
       BASIS_SET "TZV2P-MOLOPT-PBE-GTH-q16"
       POTENTIAL "GTH-PBE-q16"
      &DFT_PLUS_U
        L 2
        U [eV] 6.0
        &ENFORCE_OCCUPATION on
                MAX_SCF 5
        #For spin Up dz2=  1 dxz=  1, dyz=  1, dx2-y2=  1 dxy=  0,
        NELEC 4 2
        ORBITALS -1 0 +1 +2
        SMEAR
        &END
        &END DFT_PLUS_U
       &BS T
         &ALPHA
           NEL -2 2
           L 0 2
           N 4 3
         &END ALPHA
         &BETA
           NEL -2 -2
           L 0 2
           N 4 3
         &END BETA
       &END BS
   &END KIND
   
   &KIND "Fe2"
       BASIS_SET "TZV2P-MOLOPT-PBE-GTH-q16"
       POTENTIAL "GTH-PBE-q16"
      &DFT_PLUS_U
        L 2
        U [eV] 6.0
        &ENFORCE_OCCUPATION on
        NELEC 2 4
        MAX_SCF 5
        # d(xy), d(yz), d(xz)
        ORBITALS -1 0 +1 +2
        SMEAR
        &END
        &END DFT_PLUS_U
       &BS T
         &ALPHA
           NEL -2 -2
           L 0 2
           N 4 3
         &END ALPHA
         &BETA
           NEL -2 2
           L 0 2
           N 4 3
         &END BETA
       &END BS
     &END KIND

best

Andres Ortega-Guerrero

El viernes, 8 de noviembre de 2024 a la(s) 3:11:01 p.m. UTC+1, Krack 
Matthias escribió:

> 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: *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 15:06
> *To: *cp2k <cp... 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**Á 
> <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
>
>  
>
>  
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/2a6cae23-4c80-47c5-9d27-6baaba97af6bn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/2a6cae23-4c80-47c5-9d27-6baaba97af6bn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
>
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/3f09965c-b231-432e-8e8d-447e32d4a13dn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/3f09965c-b231-432e-8e8d-447e32d4a13dn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
> -- 
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com.
>
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/02a7580f-fd2d-4685-9a2e-d96dc5fb2ad8n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/02a7580f-fd2d-4685-9a2e-d96dc5fb2ad8n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/f5dbf092-d277-41ed-9e7c-457aca02cbf8n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241108/ccb60539/attachment-0001.htm>
Previous message (by thread): [CP2K-user] [CP2K:20883] Enforcing an specific occupation of d orbitals
Next message (by thread): [CP2K-user] [CP2K:20887] Enforcing an specific occupation of d orbitals
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list