[Wien] Missing data in DOS plot & data file
J. K. Balamurugan
albertbalagan at gmail.com
Mon Nov 28 18:09:24 CET 2011
Dear Prof. Blaha,
I am sorry that still I am with the same problem.
I do not find any "****" in the qtl file. I also tried with the qtl program
to generate case.qtlup/dn. I could not get rid of the problem of missing
data points.
Additionally, I tried with calculating the same for another similar
compound. The same problem came with little difference/improvement came up:
the DOS for spin up electrons are fine but for spin down electrons the data
are missing in the data file while the picture showed no problem! I tried
change the energy range of my calculation; I tried in the number of partial
DOS (of different atoms) in the DOS calculation. Every time I did, "NaN"
comes in the energy range 1.97692 to 2.30346 eV for the spin down
electrons - even though the plot is free from this problem (please see the
attached picture). Note that this time the data are missing above the Fermi
level.
I tried many repetition and approaches and now I am tired! Was this could
be the problem with the memory usage since we in our group three scholars
calculate using the same machine simultaneously?
With regards
K. Balamurugan
Pittsburgh, USA
On Tue, Nov 22, 2011 at 2:35 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> 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<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 <mailto:Wien at zeus.theochem.**
>> tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien><
>> 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 <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 <blaha at theochem.tuwien.ac.at>> WWW: http://info.tuwien.ac.at/__*
>> *theochem/ <http://info.tuwien.ac.at/__theochem/> <
>> http://info.tuwien.ac.at/**theochem/ <http://info.tuwien.ac.at/theochem/>
>> >
>> ------------------------------**__----------------------------**
>> --__--------------
>> ______________________________**___________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac._**_at <mailto:Wien at zeus.theochem.**
>> tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>>
>> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien><
>> 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/
>>
>>
>>
>> ______________________________**_________________
>> 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/20111128/4bbf28c3/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: totalDOS-DN.png
Type: image/png
Size: 5348 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111128/4bbf28c3/attachment.png>
More information about the Wien
mailing list