Two guesses 1) You probably have the Lu 4f states incorrectly at the Fermi energy giving a metal. 2) The Vasp optimized position might have incorrectly broken the spacegroup symmetry so AFM won't work.
_____ 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 Sun, Jan 12, 2020, 02:32 sha haozhi <shahaozhi1...@outlook.com> wrote: > Dear Wien2k experts and users, > > I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) > using Wien2K 19.1 and confused by several questions. I would be very > appreciated there is any suggestions. To be specific, some main parameters > are listed as below: > > Normal spin-polarized calculation using runsp_lapw; RMT Lu2.2 Fe2.0 O1.4 > (smallest NN-DIS is 3.47547); RKmax = 7, lmax = 10; emin = -12, Gmax = 12; > Fe3d U=0.294Ry, J=0 > > (a) Firstly I used GGA+U to run a full relaxation in VASP, and then > used the CONTCAR (relaxed structure) to do scf calculations in Wien2K. The > effective U values and spin order in Wien2K were set the same as those in > VASP. I selected charge convergence to 0.0001 but after about 11 iterations > the charge distance started to fluctuates between 0.01 and 0.1. By now, 56 > iterations has been done and :DIS = 0.0710826. I wonder if it is reasonable > to only run scf in Wien2k using output structure of VASP relaxation, or I > need to do relaxation in Wien2K? What may be the reason to block the > convergence? > > (b) When I turned to do a afm calculation, I put the NM structure (P-3) > in the folder as struct_supergroup and invoked ‘x afminput’, a error > happened: > > case.struct_supergroup present > > The super and subgroups are TRANSLATIONENGLEICH > > Found a symmetry operation: > > -1 0 0 0.00000 > > 0 -1 0 0.00000 > > 0 0 -1 0.00000 > > rrot not found > > (In my case, Fe spin-up and Fe spin-down can be exchanged by an inversion > center so I think the symmetry operation seems right). I don’t know what > the message ‘rrot not found’ mean and how to correct it. > > Could some one help me understand my problems please? > > Thanks in advance. > > > > Haozhi Sha > _______________________________________________ > Wien mailing list > Wien@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=6Vp0b-yNtbI-y0vEJuTSnb_TjEhQoJeu_PCDDzCI7w0&s=RlnaJ52IDggVGz5uUAP2AdBcSws2_UndVp8R1PYPVss&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=6Vp0b-yNtbI-y0vEJuTSnb_TjEhQoJeu_PCDDzCI7w0&s=HrQimRhEVQYmDVdVrl6kHy-ixWQAmwJuD8wD8YUyzEg&e= >
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