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_____ 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 Fri, Jan 3, 2020, 06:06 Laurence Marks <[email protected]> wrote: > I am not surprised that you see warnings [1]. The calculations with > default parameters start for neutral atoms, and have to evolve towards (in > your case) ions. This takes many more than 20 iterations in some cases. It > may take even longer if your case is antiferromagnetic, as you have (I > believe) created a ferromagnetic starting point. When the scf has converged > I would worry about a non positive definite density matrix. > > Having 4f electrons at the Fermi energy etc when you are far from > converged is not surprising. Only the converged values have meaning. I > would personally reduce the Nd RMT as you probably have O 2p states leaking > in. > > [1] A non positive density matrix is not physically correct, but can > happen during the mixing; there is nothing in the mathematics that forbids > it. (There is an unrelated option to constrain this, but it is probably not > needed.) > > _____ > 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 Fri, Jan 3, 2020, 03:31 Fan <[email protected]> wrote: > >> Thank you for your reply, Prof. Blaha. In fact, when I change parameters >> in inorb, I always do 'rm case.dmat*' and 'rm case.vorb*' , so I think it >> should not be the problem. But I do value your suggestions, so I started a >> new session, only used the struct file of Nd4Ni3O8 which is attached here, >> and then >> init_lapw -b -rkmax 7.5 -numk 2000 -sp -vxc 5 -lvns 6 >> create inorb and indm by copying them from templates and modify them >> accordingly >> runsp_lapw -p -orb -i 200 -ec 0.0001 -cc 0.001 -NI >> during the scf cycle, QTL-B warning appeared, but the value was very >> small (2~3, still could be a trouble?), the density matrix warnings >> appeared at about the 20th cycle and persisted. >> >> With regards. >> >> Fan >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> >> 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=aOiPd5-2CDMgbN9MZQyTQJO8Drs08-P0IqM2KorUC-g&s=G6zAeIVGCJzZawFuV20mkY2otPd7BvWcriwAnMwMlrQ&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=aOiPd5-2CDMgbN9MZQyTQJO8Drs08-P0IqM2KorUC-g&s=UN_EBzO6rYedrJWdycwVjct3-lR-S6VRC2A4TBDOEgY&e= >> >
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