[Wien] error in SCF calculation

Fri Sep 23 12:36:13 CEST 2016

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
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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-percen
>> t
>> Co-Editor, Acta Cryst A
>>
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>>
>
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