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. > > > > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto: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 <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/> > > ------------------------------__------------------------------__-------------- > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto: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/ > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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/ --------------------------------------------------------------------------
