[Wien] error in SCF calculation

[Peter Blaha]

It happened in cycle 2 or 3 for the 2 examples !

Is this reproducible when you start another runsp_lapw after

rm *.broy*

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Is it reproducible when using only k-parallel setup, but no mpi ??

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Examine case.clmvalup/dn if you see any   NANs in this file.



On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:
> Dear w2k users and developers,
>
> I am facing an error as follows
>
> error: command   WIEN2k_14.2_TGZ/mixer mixer.def   failed
>
>>   stop error
>
> I did not encounter this error before. All my calculation was running fine
> with this version of wien2k . I tried to run single point calculation on
> three
> different system, but in all cases I am getting the same error as above
> just after the scf cycle-3. I have attached my  case.dayfile for
> different system. Any help to resolve this issue would be highly
> appreciated .
>
> Kind Regards,
> Paresh Chandra Rout
> Research Scholar
> Indian institute of Science Education and Research Bhopal
>
>
>
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-- 

                                       P.Blaha
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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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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