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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