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 > 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/ --------------------------------------------------------------------------
