thanks prof Alberto Kindly clear my another small doubt. In siesta where we provide the space group number eg for Si the space group is #216 zinc blende type crystal structure.
thanks and regards On Fri, Sep 9, 2016 at 6:16 PM, Alberto Garcia <alber...@icmab.es> wrote: > Hi, > > Please note that the gnubands program is intended to plot band structures, > i.e., energy values along *lines* in the BZ. The relevant data is obtained > with the "BandLines" option in Siesta. If you use the "BandPoints" option > you get information about a set of *points* in the BZ, which is not > appropriate for a band structure plot. > > It is perhaps unfortunate that the file extension is the same for both > cases. We make a note to change it. > > Regards, > > Alberto > > On 09 Sep 2016, at 12:27, Uttam Paliwal <uttam...@gmail.com> wrote: > > > hi > > I am using siesta-4.1-b1 and running the si_bandpoints.bands files with > gnubands. Then i found following error message on cygwin (windows 7) > terminal > > > > ----------------------------------------------------------------------- > > > > hp@jks /cygdrive/f/siesta-4.1-b1/util/bands > > $ ./gnubands < si_bandpoints.bands > up.dat > > > > At line 143 of file gnubands.f90 (unit = 5, file = 'stdin') > > Fortran runtime error: Bad integer for item 1 in list input > > > > -- ------------------------------------------------------------ > ------------------ > > > > i am attetching the gnubands.f90, makefile, si_bandpoints files herewith. > > > > kindly provide suggestions > > Uttam Paliwal > > Assistant Professor > > Department of Physics > > J.N.V. University > > Jodhpur (India) > > Phone- 7597908441 > > <gnubands.f90><Makefile><si_bandpoints.bands> > > -- Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone- 7597908441
