[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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