[Wien] mBJ crash

[delamora]

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 <delamora at unam.mx<mailto:delamora at 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


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