[Wien] LDA+U, spin up and down
Laurence Marks
laurence.marks at gmail.com
Wed Mar 4 17:09:34 CET 2020
Let me add to Fabien's statement:
"There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically. "
3) The Lu 4f electrons are not well below the Fermi energy.
4) You have chosen the wrong AFM ordering. Assuming that you started with
the Pbnm perovskite there are many ways to have the AFM ordering. If you
pick the wrong one then the results will be wrong -- you need to search
over the subgroups.
On Wed, Mar 4, 2020 at 9:49 AM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:
> Ok but what are the values of :GAP in case.scf? More precisely, what are
> the last two values (i.e., spin up and spin down for the last SCF
> iteration) of
> :GAP (this spin):
> in case.scf.
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali
> Baghizhadeh <ali.baghizhadeh at ua.pt>
> Sent: Wednesday, March 4, 2020 4:41 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Dear Fabian
> The magnetic moment for Fe5 is 4.02712 and for Fe14 is -4.01690 and gap is
> 1.523 eV, very close to experimental value.
> Regards
> Ali
>
> -----Original Message-----
> From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
> Tran, Fabien
> Sent: Wednesday, 4 March 2020 16:35
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] LDA+U, spin up and down
>
> What are the magnetic moments on the atoms (grep for :MMI in case.scf)? Do
> atoms 5 and 14 have moments with opposite sign?
> What is the value of the band gap of spin up (grep for :GAP in case.scf)?
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali
> Baghizhadeh <ali.baghizhadeh at ua.pt>
> Sent: Wednesday, March 4, 2020 4:30 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Dear Fabian
> Thank you Fabian. I did not use AFM option, instead I used spin polarized
> option. For this, I did assig the spin up and down in instgen_lapw and
> following steps as you mentioned. Before conducting force minimization, the
> Fe1 and Fe2 are crystallographically equivalent. But after force
> minimization, there is slight change in some coordinates of both Fe, no
> longer are equivalent. I did not consider it as negative point, but
> apparently it is affecting my calculation.
> Thank you again.
> Ali
>
> -----Original Message-----
> From: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
> Tran, Fabien
> Sent: Wednesday, 4 March 2020 16:06
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] LDA+U, spin up and down
>
> Hi,
> From your previous emails, I understood that you want to do a AFM
> calculations on LuFeO3.
> If the gaps of both spins are not the same, then it means that the
> resulting magnetic phase is not AFM, but something else (ferromagnetic or
> ferrimagnetic). There may be two reasons:
> 1) You started the calculation with an electron density that is not AFM.
> 2) The Fe atoms (5 and 14) are inequivalent also crystallographically.
>
> To produce a starting AFM electron density execute:
> instgen_lapw (and select u,d or n appropriately) x lstart x dstart x
> dstart -up x dstart -dn
>
> FT
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali
> Baghizhadeh <ali.baghizhadeh at ua.pt>
> Sent: Wednesday, March 4, 2020 3:50 PM
> To: A Mailing list for WIEN2k users
> Subject: [Wien] LDA+U, spin up and down
>
>
> Dear WIEN2k users
> I am running spin polarized calculation on LuFeO3 structure, with Fe ions
> having spin up and down in unit cell. I did volume optimization/force
> minimization, and then I used LDA+U to open the bandgap. It does work fine
> for spin up when I plot the density of states, but for spin down, it is
> conductive. I cannot explain this behavior, and I do not know how to look
> for the root/s of the problem. Please any comment will be highly
> appreciated.
>
> Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14)
> 1 2 0 nmod, natorb, ipr PRATT 1.0
> BROYD/PRATT, mixing
> 5 1 2 iatom nlorb, lorb
> 14 1 2 iatom nlorb, lorb
> 1 nsic 0..AMF, 1..SIC, 2..HFM
> 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0
> 0.367 0.073 U J
>
> Sincerely
> Ali
>
>
>
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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