<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:8pt"><div><font size="2">Dear Wien2k users,</font></div><div><font size="2"><br></font></div><div><font size="2">I am working on the Wien2k 11.1 version with the intent of doing some band gap engineering in ZnSiAs2 (struct file attached). <br></font></div><div><font size="2">For using the mBJ potential, I first initialized and ran a complete scf cycle using PBE with zero errors.</font></div><div><font size="2">As suggested in the UG, I then created .inm_vresp file, edited .in0 file tried to run one more scf cycle.</font></div><div><font size="2">Here I encountered a FERMI error in LAPW2. <br></font></div><div><font size="2">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.</font></div><div><font
size="2">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.</font></div><div><font size="2">Here in the very first iteration, I encountered a FERMI5 error in LAPW2 with the message in lapw2.error reading as:</font></div><div><font size="2"> 'RTBIS' - Root must be bracketed for bisection.</font></div><div><br></div><div><font size="2">KIndly help with this issue. I have already checked for presence of regular .rsp files and they seem okay.</font></div><div><font size="2"><br></font></div><div><font size="2">regards,</font></div><div><font size="2"><br></font></div><div><font size="2">Ms. Ushma Ahuja</font></div><div><font size="2">Faculty of Engineering</font></div><div><font size="2">University College of Science</font></div><div><font size="2">ML Sukhadia University</font></div><div><font size="2">Udaipur 313 001,
India<br></font></div><div><br></div></div></body></html>