[Wien] Adding U value to s orbital

[Peter Blaha]

Try it. I doubt that you will get the desired result.

Am 04.06.2020 um 20:12 schrieb shamik chakrabarti:
> Dear Prof. Blaha,
> 
>                         I am,trying to reproduce the results of the 
> following paper;
> https://aip.scitation.org/doi/abs/10.1063/1.4948434
> 
> However, the problem is solved by following your advice on a similar 
> kind of problem as asked by me in the mailing list. I have copied 
> case.dmatup to case.dmatdn and run runsp_lapw.....& it is converging now.
> 
> with regards,
> 
> On Thu, 4 Jun 2020 at 23:14, shamik chakrabarti 
> <shamik15041981 at gmail.com <mailto:shamik15041981 at gmail.com>> wrote:
> 
>     Dear Prof. Blaha,
> 
>                               I am trying to reproduce the results from
>     the attached paper.
> 
>     with regards,
> 
>     On Thu, 4 Jun 2020 at 22:58, Peter Blaha
>     <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>     wrote:
> 
>         It is completely unphysically to do LDA+U for a Sn-s orbital.
> 
>         Wien2k does not support this.
> 
>         Am 04.06.2020 um 18:17 schrieb shamik chakrabarti:
>          > Dear Wien2k users,
>          >
>          >                                  I am trying to add a U =
>         1.75 eV =
>          > 0.1287 Ry to the s orbital of Sn atom. I have
>         modified case.inorb as below;
>          >
>          >
>          > 1  1   0                     nmod, natorb, ipr
>          > PRATT  1.0                    BROYD/PRATT, mixing
>          >    1  1 0                          iatom nlorb, lorb
>          >    1                              nsic 0..AFM, 1..SIC, 2..HFM
>          >
>          >     0.1287 0.00        U J (Ry)   Note: we recommend to use
>         U_eff = U-J
>          > and J=0
>          >
>          > *Is the modification is correct?*
>          >
>          > However, *I am not getting orb -up/dn during SCF cycle*.The
>         iterations
>          > are moving as below;
>          >
>          >   cycle 2 (Thu Jun  4 20:51:18 IST 2020) (39/98 to go)
>          >
>          >  >   lapw0   (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io
>         0pf+0w
>          >  >   lapw1  -up   -orb   (20:51:25) 50.8u 23.7s 0:27.58
>         270.6% 0+0k
>          > 0+31760io 0pf+0w
>          >  >   lapw1  -dn   -orb   (20:51:53) 46.3u 20.6s 0:25.11
>         266.8% 0+0k
>          > 0+29896io 0pf+0w
>          >  >   lapw2 -up       -orb (20:52:18) 10.4u 6.1s 0:12.68
>         130.9% 0+0k
>          > 0+1616io 0pf+0w
>          >  >   lapw2 -dn       -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5%
>         0+0k
>          > 0+1528io 0pf+0w
>          >  >   lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k
>         0+240io 0pf+0w
>          >  >   lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k
>         0+240io 0pf+0w
>          >  >   mixer  -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k
>         0+1408io 0pf+0w
>          > :ENERGY convergence:  0 0.0001 0
>          > :CHARGE convergence:  0 0.0000 0
>          >
>          > Looking forward to listen from you.
>          >
>          > with regards,
>          > --
>          > Dr. Shamik Chakrabarti
>          > Research Fellow
>          > Department of Physics
>          > Indian Institute of Technology Patna
>          > Bihta-801103
>          > Patna
>          > Bihar, India
>          >
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> 
>         -- 
>         --------------------------------------------------------------------------
>         Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>         Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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> 
> 
>     -- 
>     Dr. Shamik Chakrabarti
>     Research Fellow
>     Department of Physics
>     Indian Institute of Technology Patna
>     Bihta-801103
>     Patna
>     Bihar, India
> 
> 
> 
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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