[Wien] lapwdm not working (anymore)?

[Peter Blaha]

> Regarding "grep THETA  case.outsymso". One gets two angles THETA and PHI.

Thats what I wrote:
 >> grep THETA  case.outsymso
 >>
 >> and check if theta (the angle between M and z) and phi agree with
 >> expectations according to the selected M-direction in case.inso.


> 
> Are the real (a1,a2,a3) and reciprocal (b1,b2,b3) vectors printed out 
> explicitly somewhere in Cartesian coordinates (just for sanity checks)?

in many case.output* files. Check out yourself.

> 
> I understand that for hexagonal lattice a1 is oriented 30deg away from 
> the x axis. It seems that PHI angle is then given with respect the x axis.

Yes, the hexagonal x axis and the cartesian one differ by 30 degree.
The hexagonal and cartesian y-axis coincide.
-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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