[Wien] mixer error in lmbj calculations

[Nestoklon Mikhail]

Dear Prof. Blaha,
Thank you for the answer.
You are correct. I have set too tight convergence for force relaxation and
stopped the calculations manually when the forces were reasonably small.
I missed the fact that in this case the mixer should be changed "by hand"
and the atoms in the structure will move without explicit "-min".

Sincerely yours,
Mikhail Nestoklon





On Fri, 17 May 2024 at 12:42, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> 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
> >
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> --
> -----------------------------------------------------------------------
> 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
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