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>
