[Wien] error in SCF calculation

[Paresh Chandra Rout]

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
>>
>>
>>
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>>
>>
> --
>
>                                       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
> --------------------------------------------------------------------------
>
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