[Wien] ROTDEF error

[saurabh samant]

Dear Prof. Blaha & WIEN 2k users,
I am using wien2k 12.1 version. While initializing through w2web after
running x sgroup and viewing outputsgroup there comes an option "use
structfile generated by sgroup?". By selecting yes, and going through the
rest of initialization, SCF runs without error and the problem is solved.
Thanking you,
Saurabh Samanta



On Fri, Apr 26, 2013 at 5:24 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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 <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>>  ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<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/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
> --------------
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130429/3d65a105/attachment.htm>