[Wien] error in SCF calculation
Laurence Marks
L-marks at northwestern.edu
Fri Sep 23 16:57:50 CEST 2016
Does the error have any other information, or is it exactly the same. Did
you comment out the W2kinit call as I asked?
I suspect that there is something wrong with the lapack calls on your HPC
system, but I don't have enough information to say -- I am guessing.
On Fri, Sep 23, 2016 at 9:44 AM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:
> 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
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Rq4H3KvOqrLf-LaERB-GYxiNnQDYyEvesHg8dYbwtR8&s=3hQH-I9CIpeY9nbLmO2ftPpfY_DW_zG4SZCEBj0xC8s&e=>
>> 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
>>>>>>>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=CwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=vULT25X71weKH68hPg-yj2au-8PWplKr9jBAztX_nKk&s=wEQNQEZ3v7KzFr2Qq3v_-whFFNA9BrToDqVZ11epN9o&e=>
>>>>>>>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
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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
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>>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
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>>>>>
>>>>>
>>>>
>>>
>> _______________________________________________
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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
Co-Editor, Acta Cryst A
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