[Wien] local rotation matrix

[Peter Blaha]

Usually it is NOT allowed to change the local rotation matrix by hand 
unless one really knows what one does in a certain case.

2 possible solutions:
a) Try the QTL program. This lets you define various rotations in the 
input. (But I admit, it is a bit tricky and complicated.)

b)
Change NSYM in case struct to 1 (and make sure, the identity is the 
first operation)
x kgen  (generate a "full k-mesh" without symmetry)
Change back to original struct file
x lapw1 (with full k-mesh)
Change local rotation matrix as you like
x lapw2 -qtl

(Do not run an scf cycle with this rotation matrix, since it would 
require more LMs in the case.in2 file.)

Unless I'm mistaken, this should be "save".


Igor Djerdj schrieb:
> Dear all,
> I have a question concerning local rotation matrix. I have done and 
> saved scf calculation using default values for local rotation matrix. 
> Now, I want to change from global to local coordinate system to get dz2 
> and dx2y2 as bonding orbitals pointed with their lobes into oxygen. I 
> changed in struct file local rotation matrix around V atom, and now the 
> question is what should I do the next in order to calculate DOS, should 
> I run the programs according the order in w2web interface or should I 
> rerun again scf?
> Regards,
> Igor
>  
> 
> 
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