[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

[Lyudmila Dobysheva]

19.04.2018 12:45, Md. Fhokrul Islam wrote:
> I am not sure if the problem is with lapwso. All the output files from 
> lapw1 and lapwso (case.scf1, case.scfso) look ok to me. But case.scf2 
> files have only these lines:
>         TEMP.-SMEARING WITH    0.00500 Ry
>            -S / Kb           =  -5.64060904
>            -(T*S)/2          =  -0.00705076
>            Chem Pot          =   0.25857200
>           Bandranges (emin - emax) and occupancy:
> :WARN :BAN00001:   1   -9.849452   -7.837911  1.00000000
> It is bit confusing for me that I am encountering this problem only for 
> this system.

I didn't see if you have sent the initial files: .struct, in0,in1,in2, 
inso, klist. The output files: error, dayfile...
Better send them.

Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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