[Wien] error in SCF calculation

Fri Sep 23 11:33:05 CEST 2016

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
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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
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>>>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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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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