[Wien] slab calculation with lmbj potential

[Burhan Ahmed]

Dear experts I am trying to do a slab (contains 6ql) calculation with lmbj potential as my system contains vacuum (Atomic relaxation is donw with MSR1a method). The system converges with PBE+so and tb-mbj+so too. But when I try to introduce the lmbj potential, the energy is showing the converging nature but charge is diverging. Previously I tried the same calculation for a different compound (Bi2Te3) but I got the same diverging charge nature. Here I am attaching the case.in0 , case.innlvdw and my case.struct file. This is a trial calculation, so I choose the parameter in such a way that it took minimum time.

The way (steps involved) I did the calculation
init_lapw -hdlo -lvns 8 -numk 50 -rkmax 5.0
init_so_lapw (took the magnetization along 0 0 1 and no RLO)
run_lapw -p -so -ec 0.001 -cc 0.001 -i 999 -NI
save-lapw -d bi2se3lmbj (I made a directory inside the case directory with the same name)
cd bi2se3lmbj (go to the directory bi2se3lmbj inside the case directory)
init_mbj_lapw
run_lapw -p -so -i 1 -NI
save_lapw bi2se3lmbjpbe
init_mbj_lapw
option 2 is selected (that lmbj for interfaces)
option 0 is taken (new poptential, Rauch 2020)
run_lapw -p -lmbj -so -ec 0.001 cc 0.01 -i 999 -NI

Any correction/suggestions from experts will be very helpful
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