[Wien] Missing data in DOS plot & data file

[Peter Blaha]

Maybe there are   "****" in the qtl file ?

Check the bands with energies just below EF.

Alternatively, try the   qtl program to generate case.qtlup/dn

Am 21.11.2011 17:24, schrieb 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 <mailto: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.
>
>
>
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>
>     --
>
>                                           P.Blaha
>     ------------------------------__------------------------------__--------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>             FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>     Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>    WWW: http://info.tuwien.ac.at/__theochem/ <http://info.tuwien.ac.at/theochem/>
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>
>
>
>
> --
> /K. Balamurugan
> Pittsburgh, USA.
> +1 412 961 5055/
>
>
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-- 

                                       P.Blaha
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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/
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