[Wien] ROTDEF error

[Peter Blaha]

Ok. Now we can at least pin-down where the problem may come from.

It seems it is really in mixer.

What version of WIEN2k are you using ?

Download again SRC_mixer.tar.gz and reinstall it.

Or recompile mixer with -O0 (no optimization),....

I have no other advise, since your struct file runs perfectly on all our 
computers.

On 04/26/2013 01:08 PM, saurabh samant wrote:
> 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
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------