Thanks for your reply, I did a "min", but after that I did a normal mBJ and after mBJ iniciation I ran; nohup runsp -orb -so -p -NI -i 100 &
Pablo ________________________________ 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<http://www.numis.northwestern.edu> On Wed, Mar 10, 2021, 13:40 delamora <delam...@unam.mx<mailto:delam...@unam.mx>> 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 Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$
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