[Wien] LSDA+Ud+Us

[Xu Zuo]

Dear Ricardo,

The reason is that applying U only to Zn d orbital is insufficient to open
the band gap as wide as experimetal result.

Xu

On Mon, Dec 15, 2008 at 11:38 AM, Ricardo Faccio <rfaccio at fq.edu.uy> wrote:

>  Dear Xu
>     Why you selected two L's for applying LDA+U?
>    In my opinion you only need to select your Zn's d orbitals, like this:
> case.indm or case.indmc
> =========================================
> -9.                      Emin cutoff energy
>  1                       number of atoms for which density matrix is
> calculated
>  1  1  2             Zn_d and _s
>  0  0                 r-index, (l,s)index
> ==============================
> The same is valid for your case.inorb file
> Regards
> Ricardo
>
> -------------------------------------------------------------------------
> -----   Dr. Ricardo Faccio
>
>   Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
>   Facultad de Química, Universidad de la República
>        Av. Gral. Flores 2124, C.C. 1157
>        C.P. 11800, Montevideo, Uruguay.
>   E-mail: rfaccio at fq.edu.uy
>   Phone: 598 2 9249859
>              598 2 9290705
>   Fax:    598 2 9241906
>   Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
> ----- Original Message -----
> *From:* Xu Zuo <xzuonku at gmail.com>
> *To:* Wien at zeus.theochem.tuwien.ac.at
> *Sent:* Sunday, December 14, 2008 11:29 PM
> *Subject:* [Wien] LSDA+Ud+Us
>
> Dear Colleagues,
>
> Recently, we found on the literature that it is possible to correct the
> bandgap of ZnO by applying on-site Coulomb repulsion to both Zn d and s
> obitals. [1] The LSDA+Ud+Us was originally implimented by FP-LMTO method. We
> tried to repeat this work using LAPW. Our case.indmc and case.inorb are as
> followings:
>
> --------case.indmc--------
> -9.                      Emin cutoff energy
>  1                       number of atoms for which density matrix is
> calculated
>  1  2  2  0            Zn_d and _s
>  0  0                   r-index, (l,s)index
> ------------------------------
>
> --------case.inorb--------
>   1  1  1                     nmod, natorb, ipr
> PRATT  1.0                BROYD/PRATT, mixing
>   1  2  2  0                 Zn_d & s
>   1                            nsic 0..AFM, 1..SIC, 2..HFM
>    0.25 0.00               U J (Ry)   Note: we recommend to use U_eff = U-J
> and J=0
>    3.20 0.00
> -----------------------------
>
> We used "runsp_lapw -orb -p -it -ec 0.00001" to run the case.  The 1st
> cycle was OK. In the 2nd cycle, the line "orb -up -p" in the script "runsp"
> returned with error and was recorded to the case.dayfile. We then tried "x
> orb -up -p" or "orb uporb.def" from the commandline, which was OK. However,
> the case.vorbup was empty even after we ran  "x orb -up -p" or "orb
> uporb.def" from the commandline. To test the program, we also tried only
> adding Ud. In this case, the program worked fine. We doubt there is
> something wrong in the input files. Can anybody help us to figure out the
> correct input files for our case.
>
> [1] T. R. Paudel et al. Phys. Rev. B 77, 205202 (2008)
>
> ------------------------------
>
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