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

pluto pluto at physics.ucdavis.edu
Sat Mar 18 22:15:46 CET 2023


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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