[Wien] Fermi5 error in LAPW2

[Peter Blaha]

> I am working on the Wien2k 11.1 version with the intent of doing some
> band gap engineering in ZnSiAs2 (struct file attached).
> For using the mBJ potential, I first initialized and ran a complete scf
> cycle using PBE with zero errors.
> As suggested in the UG, I then created .inm_vresp file, edited .in0 file
> tried to run one more scf cycle.
> Here I encountered a FERMI error in LAPW2.
> After some editing in the .in2_st file (wherein I changed efmod to TEMP
> from the default TETRA and eval to 0.018 from the default 0.000), I was
> able to successfully run the single scf cycle again.

Whatever was wrong in the steps above, it is clear that then a mBJ 
calculation will not work.

Start over again and make sure you can converge a PBR calculation. In 
this one extra cycle you are only creating an additional file, but when 
it does not work out of the box, something else is very wrong.


> I then followed the remaining steps for creating and editing in0_grr
> file and editing .inm file and then tried to run another scf cycle for
> mBJ calculation.
> Here in the very first iteration, I encountered a FERMI5 error in LAPW2
> with the message in lapw2.error reading as:
>   'RTBIS' - Root must be bracketed for bisection.
>
> KIndly help with this issue. I have already checked for presence of
> regular .rsp files and they seem okay.
>
> regards,
>
> Ms. Ushma Ahuja
> Faculty of Engineering
> University College of Science
> ML Sukhadia University
> Udaipur 313 001, India
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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