[Wien] case.almblm along used-defined quantization axis

[Peter Blaha]

For this purpose you can simply redefine the loc.rot. in case.struct in 
the way you want it and then call lapw2.

PS: The lapw2-call in   x qtl   is only to get a proper EF and weight files.

Am 18.03.2023 um 22:15 schrieb pluto via Wien:
> Dear All,
> 
> I am again coming back to the Ylm band characters etc...
> 
> This command
> 
> x lapw2 -up -so -alm -qtl -band
> 
> produces case.almblm file. I am guessing that here the quantization axis 
> (i.e. the direction of pz and dz2, the z-axis) is oriented along the 
> axis defined by the local-rotation-matrices in case.struct (actually can 
> be different for each atom).
> 
> However, I am interested to have case.almblm file along the quantization 
> axis user-defined in case.inq. I tried running
> 
> x qtl -band -up -alm -so
> 
> But this did not produce case.almblm file. Actually from the :log file I 
> can see that x qtl is calling lapw2:
> 
> Sat Mar 18 09:37:27 PM CET 2023> (x) qtl -band -up -alm -so
> Sat Mar 18 09:37:27 PM CET 2023> (x) lapw2 -fermi -so -up
> 
> Is there any way of printing case.almblm file with the user-defined 
> quantization axis?
> 
> x qtl produces case.rotlm, which I believe contains new 
> local-rotation-matrices. Perhaps I can manually plug these matrices 
> somewhere (in case.struct ?) as an input for x lapw2?
> 
> Best,
> Lukasz
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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