I have said this before, but it is worth repeating: the most common reason a calculation does not converge is because the structure/model is unphysical/unchemical. Your Ti-O bonds are too long, the structure is "obviously" wrong.
Scientific rigor is not optional. What is the R-factor? Are the temperature factors sane? Is there an independent​ measurement of the composition, e.g. ICP? Have you measured that it is FM? --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Jun 14, 2017 04:24, "Fecher, Gerhard" <fec...@uni-mainz.de> wrote: Indeed, your compound is also metallic already with PBE, this you did not tell when I asked about PBE. Also, the PBE does not result in a ferromagnetic state, I guess ? -- 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<http://www.numis.northwestern.edu> ; Corrosion in 4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor<https://urldefense.proofpoint.com/v2/url?u=http- 3A__www.cfw.org_100-2DpercentCo-2DEditor&d=DwICAg&c= yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_ T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hVMx69YdajPqFsAKbZldQKNq1nDmQB E8CgU-v0CQo5U&s=NUGr_eEOBYEZLyNKtmMDyQwilMYzaQglbqM-lOFDkzo&e= >, Acta Cryst A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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=hVMx69YdajPqFsAKbZldQKNq1nDmQB E8CgU-v0CQo5U&s=ZFzQAL8vslHsdJdo1eOd_8zqVa8hZA8ZVF1Bx0MQClY&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=hVMx69YdajPqFsAKbZldQKNq1nDmQB E8CgU-v0CQo5U&s=6jTlVeVpWh54WSvhW8sTKuL_i4fWSUU9J8fmRUrtR5I&e= -- Dr. Shamik Chakrabarti Post Doctoral Research Associate Dept. of Condensed Matter Physics and Material Science S N Bose National Centre for Basic Sciences Kolkata-700098 INDIA _______________________________________________ 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=hVMx69YdajPqFsAKbZldQKNq1nDmQB E8CgU-v0CQo5U&s=ZFzQAL8vslHsdJdo1eOd_8zqVa8hZA8ZVF1Bx0MQClY&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=hVMx69YdajPqFsAKbZldQKNq1nDmQB E8CgU-v0CQo5U&s=6jTlVeVpWh54WSvhW8sTKuL_i4fWSUU9J8fmRUrtR5I&e=
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