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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