[Wien] Fermi5 error in LAPW2

[Ushma Ahuja]

Dear Wien2k users,

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.
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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