I will second and third Peter's comments about 4f. You also have to worry about what direction is relevant for the SOC, and whether it should be a statistical average.
We managed to get decent agreement with experiment in DOI: 10.1103/PhysRevMaterials.2.025001 . An unconventional approach, determining the hybrid fraction for -eece that best fits the experimental atomic positions, and treating the Hubbard +U as a spectroscopic correction for the valence hole. _____ 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 Thu, Apr 19, 2018, 8:33 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Of course using runsp or runsp_c you will get different solutions. > > The 4f systems are very difficult to describe and GGA but also GGA+U or > hybrid-DFT are only crude approximations (another one would be to put a > certain number of 4f electrons into the core ....). > > So we cannot get "THE correct solution", and not even a solution close > to the correct one unambigously, but have to search for different > solutions (eg. a magnetic one and a non-magnetic one) and then decide in > a comparison with experiment, which one we should take. > > This sounds "horrible", but basically this is the status of DFT for 4f > systems. > > On 04/19/2018 12:25 PM, Anup Shakya wrote: > > Dear Prof. Blaha, > > > > Thank you very much for the reply. > > > > Yes I could see that the occupancy in spin up case is 3 and for spin > > down is 3. After that as suggested by you I did > > x lapwdm -up -so > > and x lapwdm -dn -so > > > > Then I checked the case.scfdmup file and I could find the information > > about the occupancy of f electrons in spin up as well as spin down which > > is more clear than case.dmatup/dn file. > > > > :ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M > > 0.00000 > > :SPI001: SPIN MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M > > 0.00000 > > > > After that I performed runsp -orb -p as suggested in previous posts. But > > since I wanted to perform non-magnetic calculations. So using this > > command is fine or should I use runsp_c -orb -p?? > > > > I performed runsp -orb -p and then afterwards checked the case.scfdmup > > and case.scfdmdn files which have changed as shown below: > > > > case.scfdmup > > > > Density matrix UPUP block, real part. L= 3 > > 0.56681 0.00000 0.00000 0.00000 0.42473 0.00000 0.00000 > > 0.00000 0.00461 0.00000 0.00000 0.00000 -0.00185 0.00000 > > 0.00000 0.00000 0.32262 0.00000 0.00000 0.00000 0.42473 > > 0.00000 0.00000 0.00000 0.96033 0.00000 0.00000 0.00000 > > 0.42473 0.00000 0.00000 0.00000 0.32262 0.00000 0.00000 > > 0.00000 -0.00185 0.00000 0.00000 0.00000 0.00461 0.00000 > > 0.00000 0.00000 0.42473 0.00000 0.00000 0.00000 0.56681 > > > > case.scfdmdn > > > > Density matrix UPUP block, real part. L= 3 > > 0.61086 0.00000 0.00000 0.00000 0.46143 0.00000 0.00000 > > 0.00000 0.00462 0.00000 0.00000 0.00000 -0.00193 0.00000 > > 0.00000 0.00000 0.35289 0.00000 0.00000 0.00000 0.46143 > > 0.00000 0.00000 0.00000 0.96012 0.00000 0.00000 0.00000 > > 0.46143 0.00000 0.00000 0.00000 0.35289 0.00000 0.00000 > > 0.00000 -0.00193 0.00000 0.00000 0.00000 0.00462 0.00000 > > 0.00000 0.00000 0.46143 0.00000 0.00000 0.00000 0.61086 > > > > Now, since the occupancy has changed. What should I do? Any suggestions > > would be of great help to me. > > > > Anup Pradhan Sakhya (Ph.D.) > > > > > > > > _______________________________________________ > > 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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=W1C0xRpk4PodCtMC-GfA_uijBsSvxzFsxLSmRsqBDYE&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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=TjaK-bLvzCn2ku_OOGwGNJSprmUyUCzoOQhgMETq1-8&e= > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=aYvvRDhWrYTVecK3-Q50E56VDAZKCUd7K0QWjuQn53k&e= > WWW: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=tUlSVy53_9N2wquwIt6IK9EK4mhlqxEXqGzzbBEydTA&e= > -------------------------------------------------------------------------- > _______________________________________________ > 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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=W1C0xRpk4PodCtMC-GfA_uijBsSvxzFsxLSmRsqBDYE&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=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=41LOVsShASDuqDatfuIo32MsoJj1rOEN1y8ZebRQ_-Y&s=TjaK-bLvzCn2ku_OOGwGNJSprmUyUCzoOQhgMETq1-8&e= >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html