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
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