[Wien] Missing data in DOS plot & data file

[J. K. Balamurugan]

Dear Prof. Blaha,

Thanks for the suggestions. There is no NaN in either case.qtlup/dn file.

I could find full data plot when the total DOS for spin down electrons
alone is selected in the "Edit input-file for TETRA" menu. The problem of
missing data persists if I select the partial DOS of different atoms and
orbitals in the system. But, for me it is necessary to resolve the partial
DOS.

Thanks.



On Mon, Nov 21, 2011 at 1:49 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Check case.qtlup/dn. Are there some NaN as well ?
> It could come from some not well set energy parameters.
>
> Am 21.11.2011 02:58, schrieb J. K. Balamurugan:
>
>> Dear Wien2k developers and users,
>>
>> I am using Wien2k 11.1 version for calculating band structure thee and
>> DOS of some non-magnetic and magnetic systems. Fewer times I find that in
>> the DOS plots and in the DOS data
>> file a portion of data is missing! I use PBE-GGA functional with 1000
>> k-points and RKmax = 8 for my calculations. The structure is
>> non-centrosymmetric. In the case of a
>> non-magnetic quaternary semiconducting sulfide, I got the DOS plot and
>> data wherein some portion of graph and data were missing. I recalculated
>> the DOS and found the same problem.
>> I repeated the whole calculation in another folder/experiment starting
>> from structure generation, initialization etc, yet the problem persists.
>> After that I left that work as it
>> is - uncompleted!
>>
>> Following the above I calculated another magnetic system in which Fe is
>> the magnetic element with same structure and I got everything fine. Full
>> DOS data and plot I got. But, when
>> I continued the same method for a third compound with the same structure
>> I got that problem again. DOS of spin up electrons' plot and graph are
>> perfectly OK. But, for spin down
>> electrons I got the same problem that some portion of data are missing.
>>
>> I have attached a picture file (*png format). Please view and note that
>> in energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
>> graph-line showing the DOS and
>> correspondingly the letters "NaN" instead of numbers appear in the data
>> file. (I am not able to send the data file as the file size bigger than the
>> allowed 40kB for the
>> mailinglist.) I do not know any other users faced this problem in Wien2k.
>> I am also looking for some suggestions to get the full data and graph-line
>> in the picture.
>>
>> Thanks.
>>
>> With kind regards,
>>
>> K.  Balamurugan
>> Pittsburgh, USA.
>>
>>
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>
> --
>
>                                      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    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
> --------------
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>



-- 
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111121/d75f17a2/attachment.htm>