Open core puts the 4f into the core as spherically symmetric wavefunctions (with spin orbit). Therefore it will get you a reference state, but it will not give you the crystal field splitting.
To get the splitting you have to use LDA+U (which I don't trust for 4f) or on-site hybrid (better). N.B., 1) Has your calculation converged? 2) Did you correctly alter the number of atoms -- i.e. grep :NEC *.scf? 3) Are you running spin polarized with correct case.incup/dn (which does not seem to be described in the FAQ)? I would not trust a non spin polarized calculation much. 4) Have you run a number of other cases first to learn? This is not trivial, I would suggest running more than TiC first, for instance NiO and some others. _____ 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 Tue, Nov 5, 2019, 07:36 Abhijit B K <bk.abhij...@gmail.com> wrote: > Dear Wien2k users, > > I am a beginner for WIEN2k or any kind of DFT calculations. I am trying to > follow the formalism by Pavel Novak to calculate the *crystal field > parameters* of a rare earth oxide insulator. I am stuck in the first step > i.e *open core treatment*. I follow all the steps mentioned in the manual > as well as FAQ and I don't sift the k-mesh. What I see in the .scf file is > *metallic behavior instead of insulator. *i.e > > :GAP (global) : 0.0 Ry = 0.0 eV (metal) > I understand this as a product of screening. > > Can someone suggest some ways to achieve a* non zero gap*? > I wouldn't want to use LDA+U. > > Best wishes, > > Abhijit > _______________________________________________ > 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=dV2WxxTROR_G-ZQ9n16BLC8F6upgKFBEM4nejgNfkMc&s=Cw4JVHx0eXJF4I_JGNIyJY0XT6CWaJ5HmT6wqVYhc8Y&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=dV2WxxTROR_G-ZQ9n16BLC8F6upgKFBEM4nejgNfkMc&s=d56fuMDDJYzQBZ68t9ogb3proq7ZUcapIZsLE1Gw3rU&e= >
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