[Wien] mixer error in lmbj calculations

[Peter Blaha]

You did probably previously a minimization (-min) with PBE, which did 
not converge or you stopped it manually.

In any case, you still have  in   case.inm  a line with:   MSR1a

Edit this file and change to MSR1.

PS:  restore the pbe structure.   You made a relaxation with completely 
wrong forces).

Am 17.05.2024 um 11:12 schrieb Nestoklon Mikhail:
> Dear wien2k community,
> I faced a strange problem in lmbj calculations with WIEN2k 23.2.
> For an intermediate size system (57 atoms, CsPbBr slab with organic 
> ligands and some vacuum):
> 1) I did structure relaxation with PBE,
> 2) "restored" result into another directory,
> 3) made a few iterations to have all files in place, initialized lmbj 
> and run it.
>
> After about 60 iterations when the system seem to started approaching 
> convergence the iterations failed with the message
> > CORE  END
> >Mixer - Error. no feasible step small enough, check RMT and model
> >>   stop error
>
> Which seems strange as I expected this message occurs only in the 
> minimization procedure.
>
> I tried to remove *.broyd* files and rerun the iterations, but now the 
> error is
> > changing TOT to FOR in CsPbBr3_3ML_PEA_BS.in2c
> > while: Badly formed number.
> >>   stop error
>
> I have two questions:
> 1) Why did the error in the mixer occur and how could it had been 
> prevented?
> 2) How can I continue calculations now from where it stopped?
>
> Thank you in advance.
>
> Sincerely yours,
> Mikhail Nestoklon
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------