[Wien] error in SCF calculation

[Paresh Chandra Rout]

Hello Sir,
Here I have attached my case.struct files.

On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:

> Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But
> to check for the actual error I had started from the beginning again. Here,
> I faced the problem. These calculation were done successfully before.
> Suddenly, I start facing the problem. I also checked  case.clmvalup/dn but
> there is no NANs.  Also, I checked the K-parallelisation in a single node
>  (If I understand it properly ) but facing the same error.
>
> K-point parallelisation
>  .machines file
> #
> granularity:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> 1:n66:1
> extrafine:1
>
> Is this ok for k-point parallelisation.
>
> On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > wrote:
>
>> It happened in cycle 2 or 3 for the 2 examples !
>>
>> Is this reproducible when you start another runsp_lapw after
>>
>> rm *.broy*
>>
>> -------------
>>
>> Is it reproducible when using only k-parallel setup, but no mpi ??
>>
>> ------------
>>
>> 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
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>> en at 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    WIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
>> ------------------------------------------------------------
>> --------------
>>
>> _______________________________________________
>> Wien mailing list
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>>
>
>
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