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

[Peter Blaha]

It is difficult to say what went wrong.

First of all, for the struct file we would need to see also the element 
and the RMT radius.

Then:  grep :dis case.scf

when did the divergence begin ? Was the distance very big from the 
beginning ?

grep :nec01  case.scf       normalization ok ?

You could try using a different case.inst.  "Nonmagnetic" atoms should 
have zero spin (O, C, ...)

Am 05.01.2019 um 04:58 schrieb 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 Cu_4 Mn_2 Te_4  (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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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