OK...except the finite SH harmonic expansion suffers from aliasing, so (0,0) changes. I did a quick check and the default (14) is about 1E-6 off whereas going up to 31 was about converged to about 1E-7.
On Wed, May 3, 2017 at 8:45 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Remember, in output0grr we calculate just the average of grad rho / rho > > For this average inside the sphere, only the lm=0 term is essential, > non-spherical terms of the fit of grad rho/rho do not enter. > > On 05/03/2017 03:39 PM, Laurence Marks wrote: >> I just had a look at *.output*grr* for an mBJ case, and noticed that >> the XC fit is best described as awful. Has anyone investigated >> whether, similar to -eece, a much larger spherical harmonic expansion >> should be used. Maybe it does not matter. >> > > -- > > 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=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=S_TuYVvXXV0n3OXsroZXkh_HfXB1O0pNQAQd1DEtU6E&s=fBz2Uj6TAGJy8ybbkCNz-ixIHreH55Dr322u_pgqsx8&e= > WWW: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=S_TuYVvXXV0n3OXsroZXkh_HfXB1O0pNQAQd1DEtU6E&s=PGJa94xXQwH7ZhHTj0LER3_Btar48flL9v3x2JRc5oA&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=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=S_TuYVvXXV0n3OXsroZXkh_HfXB1O0pNQAQd1DEtU6E&s=70y-piq8f1oiGZ3JMUQMcPChSyasqv_gI6nP6iWJVEs&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=S_TuYVvXXV0n3OXsroZXkh_HfXB1O0pNQAQd1DEtU6E&s=2X8GnMWdbr5uij9lNcMycIZzeLYUqzovqhMW-Am3nu8&e= -- 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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A _______________________________________________ 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