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
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