[Wien] ROTDEF error

[Stefaan Cottenier]

> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences
> 13 (2011) 1638-1648),
> whose struct file I am sending below I got an ROTDEF error in mixer.
> error. Plz help.

Put exactly the case.struct which you have sent into an otherwise empty 
directory. Then do (on the command line):

init_lapw -b -rkmax 6 -numk 100
run_lapw -i 1

Does that give the error or not? (in my test, it runs fine) If it does 
not give the error, then increase rkmax and k-mesh to your previous 
values and probably everything will be fine (present values are only for 
a quick check). If it still gives the error, we have to search further.

Stefaan