[Wien] error in SCF calculation

Fri Sep 23 16:44:29 CEST 2016

Hello Sir,

I recompiled through new SRC.mixer as per your suggestion but getting the
same error.  I also noticed one thing in that It does not generate
case.scfm file during the calculation. Could that be a problem ?  The error
occurs  only in wien2k which has installed in the HPC . But, when I tried
the same system on single workstation, it works fine without any problem.

On Fri, Sep 23, 2016 at 5:36 PM, Laurence Marks <laurence.marks at gmail.com>
wrote:

> That will work. Afterwards change the compile options back but don't
> Recompile.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Sep 23, 2016 05:36, "Paresh Chandra Rout" <pareshchandra at iiserb.ac.in>
> wrote:
>
>> Hello Sir,
>>
>> Would you please tell me how to compile *only mixe*r with
>> the compilation options removing -assume buffered_io . Shall
>> I remove it from compilation options while doing ./siteconfig_lapw and
>> then  only compile mixer ?
>>
>> Kind Regards
>> Paresh
>>
>> On Fri, Sep 23, 2016 at 3:03 PM, Paresh Chandra Rout <
>> pareshchandra at iiserb.ac.in> wrote:
>>
>>> Thank you very much. I will go through your suggestions and let you know
>>> .
>>>
>>> On Fri, Sep 23, 2016 at 3:41 AM, Laurence Marks <
>>> L-marks at northwestern.edu> wrote:
>>>
>>>> I used your BFO file (some comments later) with the same
>>>> anti-ferromagnetic starting point. I can get essentially the same :DIS
>>>> values as you have, but I do not get an error. Suggestions:
>>>>
>>>> 1) Download SRC_mixer from the main Wien2k web page. There might be a
>>>> bug that has already been fixed.
>>>> 2) Edit mixer.F as I suggested and comment out the W2kinit call.
>>>> 3) Change (just for mixer) the compilation options and remove the
>>>> -assume buffered_io as this will give more information about the location
>>>> in case.scfm and case.outputm.
>>>> 4) Remove all the files except BFO.struct (or the other) and
>>>> initialize, accepting all changes to the structure.
>>>>
>>>> **********************
>>>> Other comments.
>>>>
>>>> a) You clearly did not accept all the suggestions during init_lapw for
>>>> BFO, as it will find that you have a rhombohedral group and use that. For
>>>> special cases where you have deliberately created a superstructure (e.g.
>>>> for phonons) you want to remain in a low-symmetry group but in general you
>>>> should use all the available symmetry.
>>>>
>>>> b) I do not know how you are creating your structures, but you need to
>>>> be careful about the atomic positions unless you are deliberately
>>>> perturbing them. It appears that CaRuO3_SP came from Xcrygen, perhaps your
>>>> version is not that accurate. You have positions such as "Z=0.24999997"
>>>> which almost certainly should be 0.25, and axes of 90.000001 which I assume
>>>> should be 90.0. When I correct these sgroup converts it to Pnma which is
>>>> the known structure.
>>>>
>>>>
>>>>
>>>> On Thu, Sep 22, 2016 at 11:29 AM, Paresh Chandra Rout <
>>>> pareshchandra at iiserb.ac.in> wrote:
>>>>
>>>>> 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
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> _______________________________________________
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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
>>>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=oianLaIET4gOaPqUOlipK9qvogXj2lDdgo9ULWFLW7I&e=>
>>>>>>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
>>>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_TC-5FBlaha&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=m3OSV5kmIkEc9rFkkC0Ip0vB-EesXVktYOykJvv8bh0&e=>
>>>>>>> ------------------------------------------------------------
>>>>>>> --------------
>>>>>>>
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>>>>>>>
>>>>>>
>>>>>>
>>>>>
>>>>
>>>>
>>>> --
>>>> Professor Laurence Marks
>>>> "Research is to see what everybody else has seen, and to think what
>>>> nobody else has thought", Albert Szent-Gyorgi
>>>> www.numis.northwestern.edu ; Corrosion in 4D:
>>>> MURI4D.numis.northwestern.edu
>>>> Partner of the CFW 100% program for gender equity,
>>>> www.cfw.org/100-percent
>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kQcagraMLCrFdqjQVAzQvHFwtbxSaqaj8on6PLAY3dI&s=5Ab62Y0m_LFqX4CF2CZs2KR9UP40YtaHv2hR_oPDW8g&e=>
>>>> Co-Editor, Acta Cryst A
>>>>
>>>> _______________________________________________
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>>>>
>>>>
>>>
>>
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