then how to specify the crystal structures On Sat, Sep 10, 2016 at 12:00 PM, Suman Chowdhury < sumanchowdhur...@gmail.com> wrote:
> Dear Uttam, > > In SIESTA there is no option to provide space group number as far as I > know. > > On Sat, Sep 10, 2016 at 11:57 AM, Uttam Paliwal <uttam...@gmail.com> > wrote: > >> 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 >> > > > > -- > > > > *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- > 700009, West Bengal, India.* > * Ph no-+91-9830512232* > > -- Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone- 7597908441
