[Wien] mBJ crash

[Peter Blaha]

But it seems that you still have   MSR1a   in case.inm
(Most likely the previous runsp -min was not finishing successfully).

restore the previous PBE calculation (your atomic positions have been 
"destroyed"); edit case.inm and make sure you do not have MSR1a but only 
MSR1. Then:
runsp ....



Am 10.03.2021 um 21:12 schrieb 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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