[CP2K-user] [CP2K:20894] Enforcing an specific occupation of d orbitals

oandr...@gmail.com oandresg15 at gmail.com
Mon Nov 11 11:58:17 UTC 2024
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Dear Matthias, 

Thank you! 

best
Andres 

El viernes, 8 de noviembre de 2024 a la(s) 5:18:12 p.m. UTC+1, Krack 
Matthias escribió:

> Dear Andres
>
>  
>
> Such an explicit 0 or 1 occupation pattern cannot be enforced after the 
> first SCF iteration step. Only the distribution of the available density in 
> the selected orbital shell can be influenced with the keywords ORBITALS 
> (which orbitals are occupied) and NELEC (distribution between the spin 
> channels). You can use this print key 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PLUS_U.html> 
> for tracing the orbital occupations of the selected shell.
>
>  
>
> Best
>
>  
>
> 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 16:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:20888] Enforcing an specific occupation of d orbitals
>
> 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
>
>  
>
>  
>
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