[Wien] error in SCF calculation

Fri Sep 23 14:06:20 CEST 2016

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
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Wien mailing list
>>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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=>
>>>>>> ------------------------------------------------------------
>>>>>> --------------
>>>>>>
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=o3U_avGQyGQH3UYw-WVWoABuSzIzrRPlFwvOcjBuMfI&e=>
>>>>>>
>>>>>
>>>>>
>>>>
>>>
>>>
>>> --
>>> 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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