[Wien] Qestion about DOS results

Tue Dec 11 19:33:39 CET 2018

Sorry, but I will disagree:  set the O to non magnetic. It will save a lot
of time.

Also, I suggest some care with +U for f's. At least for the 4f +U
over-localizes them.

On Tue, Dec 11, 2018, 12:25 delamora <delamora at unam.mx wrote:

> U2O5 seems to be a difficult system;
>
> What I see is a Pnma system with 16 formula units, also, U is a 5f so it
> is not so localized as 4f and the magnetic moment (mm) is not so strong.
> Another point is; Do the U mm have a parallel or antiparallel interaction?
> I found an article that calculated the electronic structure;
> DOI: 10.1021/acs.inorgchem.7b00014
> Inorg. Chem. 2017, 56, 4468−4473
> where they find a small difference between ferro and antiferro
> arrangements, and they do not report the U mm
>
> You do not need to put 'O' as non magnetic, you can put all atoms as 'up'
> and the calculation will reduce their mm
>
>
> Pablo
> ------------------------------
>
> Dear Prof. Peter, Gerhard and Lyudmila
>
> I little bit confused with the comments about my calculation. I actually
> have a semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin
> as UP-for both U atoms and non-for O atoms. Here I am giving the case.inst
> file for your consideration.
>
>
> U
> Rn 3
> 5, 3,3.0  N
> 5, 3,0.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> U
> Rn 3
> 5, 3,3.0  N
> 5, 3,0.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> ****
> ****         END of input (instgen_lapw)
>
>
> Please show me if this is wrong
>
> Thank you
>
> Shayam
>
>
> On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" <
> fecher at uni-mainz.de> wrote:
>
>
> Dear  Lyudmila,
> that's a strange remark,
> it means, if I change the structure and the type of atoms the result
> becomes different,
> but it means nothing if I don't know the structure and the elements
>
> I also wonder what " ferromagnetic and nonmagnetic elements" should be
> and why you have a ferromagnetic order in cases where the magnetic moments
> have opposite signs (atoms 1/2 and 7/8 in your example).
> seems there is some confusion with physical concepts this is a ferrimagnet
> (i not o).
>
> The behaviour of the magnetic moments of alloys is very often in
> accordance with the so called Slater Pauling rule
> that is, the total moment depends on the number of valence electrons and
> the individual moments are adjusted to  result in the correct total moment.
> For localized moment systems it is caused by a trapping of the Fermi
> energy in a minimum of the density of states for minority  (or majority)
> electrons.
> Maybe this explains your observation. It's not a miracle, it's physics.
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Lyudmila Dobysheva [lyuka17 at mail.ru]
> Gesendet: Dienstag, 11. Dezember 2018 08:33
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Qestion about DOS results
>
> > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
> :MMI001: in 1=-0.00322
> :MMI002: in 2= 0.71935
> :MMI003: in 3=-0.00020 NM
> ...
> 10.12.2018 10:43, Peter Blaha wrote:
> > I don't know the details, but for me it seems very unlikely, that the
> > calculations are ok with these moments .....
>
> Details are important.
> Once I had a study with an idea of the magnetic moment dependence on the
> environment. You can see result for a system with a ferromagnetic and a
> nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
> :MMI001: in 1= 2.69759
> :MMI002: in 2= 2.60331
> :MMI003: in 3=-0.02591 NM
> :MMI004: in 4=-0.01019 NM
> :MMI005: in 5= 1.12279
> :MMI006: in 6= 0.34180
> :MMI007: in 7=-0.05635 <---!
> :MMI008: in 8=-0.07717 <---!
> The same structure and lattice parameter and another NM element:
> :MMI001: in 1= 2.21855
> :MMI002: in 2= 2.07591
> :MMI003: in 3=-0.00358 NM
> :MMI004: in 4= 0.00406 NM
> :MMI005: in 5= 0.66093
> :MMI006: in 6=-0.08633 <---!
> :MMI007: in 7=-0.44927
> :MMI008: in 8=-0.74394
>
> Best regards
> Lyudmila Dobysheva
> ------------------
> Physics-Techn.Institute,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
> Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
> Skype: lyuka18 (office), lyuka17 (home)
> E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=YmUj61wANVgQHc082EWC6br32b7tuTEAYJqTPN8g3NU&s=AZ7lNaTM5mVs26pIB0Uqce2cUG8Y0D3cfiX3yuTB5qI&e=>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=YmUj61wANVgQHc082EWC6br32b7tuTEAYJqTPN8g3NU&s=EVzEjMxyuNJvMNB9rksj2azaTfvCuSvgw2MO9LXCodU&e=>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=YmUj61wANVgQHc082EWC6br32b7tuTEAYJqTPN8g3NU&s=AZ7lNaTM5mVs26pIB0Uqce2cUG8Y0D3cfiX3yuTB5qI&e=>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=YmUj61wANVgQHc082EWC6br32b7tuTEAYJqTPN8g3NU&s=EVzEjMxyuNJvMNB9rksj2azaTfvCuSvgw2MO9LXCodU&e=>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181211/774efc5f/attachment.html>