[Wien] Mismatch in the Fermi level between Wien2K open core calculations and VASP

[Laurence Marks]

Not directly related to the mismatch, I don't expect either using +U or
putting the 4f into the core to be correct. For LnScO3 (PRM 2 (2018)
025001) -eece was significantly better, combined with +U to estimate the
effect of a valence hole on the width (Slater-Janek, similar to LDA 1/2).

Different from what others do, but I argue that the agreement with
experiment supports this approach.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Thu, Jan 30, 2020, 08:12 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Of course there is a DOS in the papers you quoted. And they show where
> EF is.
>
> Plot both, the band structure and the DOS in Ry and put them next to
> each other.
>
> There must be some mistake, but I don't know where  ....
>
> On 1/30/20 12:36 PM, Anup Shakya wrote:
> >
> > Dear Prof. Blaha,
> >
> > The DOS for this material has not been reported so I could not compare
> > it. In both cases without SOC and with SOC the DOS and band structures
> > calculated in Wien2K by me match with each other. I have taken the
> > correct Fermi energy from case.scf file and for SOC I have performed all
> > the steps including x spaghetti -so. The band structure obtained by me
> > is in very good agreement with the reported paper as discussed before.
> > The only problem with the results obtained by me is that there is a
> > shift in the Fermi level by around 1 eV compared to the reported one. Is
> > it because of the open core approximation or I am making some mistake?
> > Please let me know if you need any more information. Looking forward to
> > hearing from you.
> >
> > Sincerely,
> > Anup Pradhan Sakhya (Ph.D.)
> > Visiting Post-Doctoral Fellow
> > DCMP&MS, TIFR, Mumbai
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=WIZg-02Fyzcmnjb-Yrw1mKOH7_YHfnohJYOWTdrThDc&e=
> > SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=68uJhiqTsouYk6IDsm1lgqFvQ5kcnvH4261XmZ0YHYw&e=
> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=xwkIDWJVFBCH6AiI5GMOEtlpBJm5SoUhdbFoD95zaP4&e=
> WWW:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=ppJQxmdoElvJSFXc8zdz-KJ3x9IpLnnupsja8Nb0X5E&e=
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=WIZg-02Fyzcmnjb-Yrw1mKOH7_YHfnohJYOWTdrThDc&e=
> SEARCH the MAILING-LIST at:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=m-G2TRDKIUDVbY4lw_UGoOpB6nbWgTV1I1FiSkE_38I&s=68uJhiqTsouYk6IDsm1lgqFvQ5kcnvH4261XmZ0YHYw&e=
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200130/2cf34e5e/attachment.html>