Re: [Wien] Error in Parallel LAPW1 during mBJ calculations

Hi, Try to make the transition from WC to mBJ smoother by using PRATT in case.inm with a small mixing factor like 0.10. Use also 0.10 in case.inm_vresp. Start the mBJ calculation with the files case.clmsum, case.vrespsum and case.r2v from WC. Supposing that it works, the SCF convergence will be

[Wien] Error in Parallel LAPW1 during mBJ calculations

Dear Users, Greetings! I am using WIEN2k_19.1. I have successfully completed scf calculations using WC-GGA potential functional. But when I Use to do the same by employing mBJ, then I get following error in lapw1 of the 3rd scf cycle: - ** LAPW1 STOPPED at Mon Aug 1