[gpaw-users] Full/half core hole with Hubbard U

[Jens Jørgen Mortensen]

On 1/10/19 4:09 PM, Chang Liu via gpaw-users wrote:
>
> Hi,
>
>
> Is it possible to run a calculation with a core hole and Hubbard U 
> applied to the same atom? The PAW calculator object in my script reads:
>
>
> calc = GPAW(...
>
> setups={6:'fch1s','Fe': ':d,3.5'}
>
>  ...)
>
> Atom number 6 is an Fe atom with a full core hole and I intend to 
> apply a Hubbard U of 3.5 eV to the d-orbital of all Fe atoms since the 
> material is an iron oxide. However, in the output, I found this:
>

Maybe try:


setups={6: 'fch1s:d,3.5', 'Fe': ':d,3.5'}


Jens Jørgen


> Fe-setup:
>   name: Iron
>   id: 03b08f0796d5ca2ec7ac928febd9fbcf
>   Z: 26
>   valence: 8
>   core: 18
>   charge: 0.0
>   Hubbard U: 3.500000 eV (l=2, scale=True)
>   file: /home/c/chliu/pfs/gpaw-ase/gpaw-setups-0.8.7929/Fe.RPBE.gz
>   cutoffs: 1.06(comp), 2.06(filt), 2.67(core), lmax=2
>   valence states:
> energy  radius
>     4s(2.00) -5.218   1.164
>     4p(0.00) -1.321   1.058
>     3d(6.00) -7.447   1.058
>     *s 21.993   1.164
>     *p 25.890   1.058
>     *d 19.764   1.058
>   Using partial waves for Fe as LCAO basis
>
> Fe-setup (1.0 core hole):
>   name: Iron
>   id: 2ec09d83cee58943bdaf59106be4c8da
>   Z: 26
>   valence: 8
>   core: 17.0
>   charge: 1.0
>   file: /home/c/chliu/pfs/gpaw-ase/gpaw-setups-0.8.7929/Fe.fch1s.RPBE
>   cutoffs: 1.06(comp), 2.06(filt), 2.43(core), lmax=2
>   valence states:
> energy  radius
>     4s(2.00)  -14.219   1.164
>     4p(0.00) -8.631   1.058
>     3d(6.00)  -23.133   1.058
>     *s 12.993   1.164
>     *p 18.581   1.058
>     *d  4.079   1.058
>   Using partial waves for Fe as LCAO basis
>
> It seems Hubbard U is not applied to the core-ionized atom. Is there a 
> way to apply U to the core-ionized Fe atom? Thanks.
>
>
> Best wishes,
> Chang Liu
> ----------------------------------------------------------
>                         Chang Liu
>                        PhD student
> Fysikum, Albanova, Stockholm University
>        S-106 91 Stockholm, Sweden
>    +46 767159891
> http://xsolasgroup.fysik.su.se/
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20190111/30fd2a8d/attachment-0001.html>