[Wien] ROTDEF error

[saurabh samant]

Dear Prof. Blaha & wien 2k users,
I did as per the suggestions of Prof. Cottenier but I still got ROTDEF
error after initializing and running SCF in terminal. Any file you
want to look into I will send.
LAPW0 END

 LAPW1 END

 LAPW2 END
 CORE  END
ROTDEF - Error

>   stop error
Thanking you
Saurabh Samanta


On 4/26/13, Stefaan Cottenier <Stefaan.Cottenier at ugent.be> wrote:
>
>> 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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