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

[Chang Liu]

Hello,


It worked. Thanks a lot!


Best wishes,
Chang Liu
----------------------------------------------------------
                        Chang Liu
                       PhD student
Fysikum, Albanova, Stockholm University
       S-106 91 Stockholm, Sweden
                 +46 767159891
    http://xsolasgroup.fysik.su.se/
________________________________
From: Jens Jørgen Mortensen <jjmo at dtu.dk>
Sent: Friday, January 11, 2019 10:13:16 AM
To: Chang Liu; gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] Full/half core hole with Hubbard U

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/



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