[Wien] mBJ crash
delamora
delamora at unam.mx
Wed Mar 10 20:40:18 CET 2021
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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