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 <delam...@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" < > fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > Lyudmila Dobysheva [lyuk...@mail.ru] > Gesendet: Dienstag, 11. Dezember 2018 08:33 > An: wien@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: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > _______________________________________________ > Wien mailing list > Wien@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@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=> > > >
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