[Wien] GGA+U : error reading case.dmatup

I manually suppressed the extra lines in both files (and changed this enormous U ...): cycles chain nicely now. Thanks for your kind help. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] GGA+U : error reading case.dmatup

>  And a U of 3 Ry ~ 40 eV forRh-d !!! This is my fault: I used eV instead of Ry. > 4 times the same atom initso_lapw lists the 4 equivalent Rh atoms, with identical index. Although I gave the l,U,J input for one Rh atom, it apparently considers 4 unequivalent ones ?

Re: [Wien] GGA+U : error reading case.dmatup

A very interesting inorb and indm file: 4 times the same atom You should have only 1 atom and 1 line !! And a U of 3 Ry ~ 40 eV forRh-d !!! Am 15.04.2020 um 15:16 schrieb Luc Fruchter: Dear all, While running runsp_lapw -orb for GGA+U on Sr2RhO4, I get the following error at

[Wien] GGA+U : error reading case.dmatup

Dear all, While running runsp_lapw -orb for GGA+U on Sr2RhO4, I get the following error at the beginning of cycle 2: "end-of-file during read, unit 10, file /... case.dmatup" There is only one error file not empty, uporb.error with "Error in Vorb" I have run also the same GGA+U on simple