For general reference, this turned out to be a compiler bug. On Thu, Jan 3, 2019, 12:42 foyevtsova <[email protected] wrote:
> Thank you for your reply. > > All the formatted files are there and have no NaN. After removing *broy* > files and restarting I see the same behaviour. > > The system is LaNiO3 with an implanted Li ion. I do a regular > initialisation and then > > runsp_lapw -orb > > with +U on Ni-d and La-f. > > The same is happening for a slab of SrBiO3 and LaLuO3 when one does a > spin-polarized calculation, both with and without +U on La-f and Lu-f. > > Thanks, > Kateryna > > On 2019-01-02 15:28, Laurence Marks wrote: > > This is printed by mixer when it detects that there is something wrong > > with the *broyd* files, and/or some other input densities/potentials. > > It normally occurs when you do something like a normal calculation > > then switch to +U without deleting the prior history. Without more > > information I cannot trace it exactly. Look to see if all the > > formatted files are there, and have no NaN. Sometimes sub-programs > > crash but the cycle keeps going. > > > > Maybe do "rm *broy* " and try again. > > > > N.B., convergence will be very slow as you are doing unsafe Pratt > > mixing. > > > > _____ > > 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 [1] > > > > On Wed, Jan 2, 2019, 15:46 foyevtsova <[email protected] wrote: > > > >> Dear wien2k community, > >> > >> I am getting an > >> > >> ":WARN : ERROR in reading files, restarted" > >> > >> in case.scf and case.scfm, while the scf cycle itself is not > >> interrupted > >> and all .error files are empty. The convergence, however, is > >> extremely > >> slow. > >> > >> I've noticed that this happens when I have La atoms in the unit cell > >> and > >> do a spin-polarized calculation, though this might be a coincidence. > >> > >> The version used is WIEN2k_18.2 (Release 17/7/2018). > >> > >> Thank you, > >> Kateryna > >> _______________________________________________ > >> 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=bWkFJYkjcjTgOG4aPrswk0wAS_WZ2iXq127wvCu1_KE&s=yl5z87a2MNBDlH2nyx2VwJCEc4vwYMkp-7iNr2kG_gw&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=bWkFJYkjcjTgOG4aPrswk0wAS_WZ2iXq127wvCu1_KE&s=8d2mvAue0EgQwAC4pMyc6spF-1Crko-hyCJ9X_cRwCQ&e= > > > > > > Links: > > ------ > > [1] http://www.numis.northwestern.edu > > _______________________________________________ > > 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=terhXgvbGU3928rfk851HNQT3WHcPgPhqJHfOF3yZnQ&s=gE7pR8sA95VonbJyfEDNQzTmRsEMhvUCzro9KOPvxNo&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=terhXgvbGU3928rfk851HNQT3WHcPgPhqJHfOF3yZnQ&s=k3EDc4YIuOEoUNgwerxcTt4QbtbfSJWeLIUch6bV0rk&e= > _______________________________________________ > 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=terhXgvbGU3928rfk851HNQT3WHcPgPhqJHfOF3yZnQ&s=gE7pR8sA95VonbJyfEDNQzTmRsEMhvUCzro9KOPvxNo&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=terhXgvbGU3928rfk851HNQT3WHcPgPhqJHfOF3yZnQ&s=k3EDc4YIuOEoUNgwerxcTt4QbtbfSJWeLIUch6bV0rk&e= >
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