[Wien] error in SCF calculation
Laurence Marks
L-marks at northwestern.edu
Fri Sep 23 00:11:08 CEST 2016
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
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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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