Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for mBJ) or PRATTO ? Just guessing.
--- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Wed, Mar 10, 2021, 13:40 delamora <[email protected]> wrote: > Dear WIEN2k comunity; > I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms. > I put > RxK = 7 > 500 k points > > This system is an insulator, so after converging I did a mBJ, but the > calculation stoped at cycle 18; > in cycle 15 ETEST: .1324769100000000 CTEST: .0181758 > in cycle 16 ETEST: .0251105300000000 CTEST: .0179594 > in cycle 17 ETEST: .0506797250000000 CTEST: .0143033 > in cycle 18 ETEST: .0556184350000000 CTEST: .0130839 > > the last lines in the nohup.out were; > SUMPARA END > CORE END > CORE END > Mixer - Error. no feasible step small enough, check RMT and model > grep: No existe correspondencia. (there is no correspondence) > > I tried to continue the calculation and it stoped again after one cycle. > > What can I do? > > Pablo > > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R0MBdtuPQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$ >
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