[Wien] mBJ crash

[Laurence Marks]

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

On Wed, Mar 10, 2021, 13:40 delamora <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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R0MBdtuPQ$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210310/e8e61383/attachment.htm>