[Wien] Problem in SCF cycle (QTL B Error) with optimized parameters - CU4Mn2Te4 Rhombohedra compound-reg

[Murugan Sundareswari]

Dear WIEN2K community,

Currently we are working in experimentally reported ( ref. Quansheng et al
inorg. Chem. Doi.10.1021/acs.inorg chem.8b00301) rhombohedra compound
namely Cu4Mn2Te4 (space group 160) with spin (FM and AFM) and non-spin
calculation.

We have completed the entire optimization steps (volume optimization ,c/a
optimization and position minimization) for non spin calculation and can
able to do final SCF for optimized structure.

But with spin calculation,* all the optimization steps are completed
without any error. But we could not able to proceed final SCF for optimized
structure.* In both FM and AFM calculation, it shows L2main - QTL B error
after 17 and 34 cycles respectively.

Herewith I have given below the structure file your perusal.
Kindly help us to solve this problem and it seems to be peculiar case.

Structure details:
Cu4Mn2Te4
R 10 160_R3m
RELA
16.359338 16.359338 39.470956 90.000000 90.000000120.000000
ATOM -1: X=0.00055940 Y=0.00055940 Z=0.00055940
ATOM -2: X=0.23105411 Y=0.23105411 Z=0.23105411
ATOM -3: X=0.50401357 Y=0.01771152 Z=0.01771152
ATOM -4: X=0.25035454 Y=0.76136438 Z=0.7613643
ATOM -5: X=0.64558166 Y=0.64558166 Z=0.64558166
ATOM -6: X=0.13998227 Y=0.58509858 Z=0.5850985
ATOM -7: X=0.87346178 Y=0.87346178 Z=0.87346178
ATOM -8: X=0.36043441 Y=0.36043441 Z=0.36043441
ATOM -9: X=0.84263894 Y=0.38387296 Z=0.38387296
ATOM -10: X=0.38510793 Y=0.88189680 Z=0.88189680
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