hi, first compile the gnubands.f in the ../siesta/Util with command: f95 -o gnubands gnubands.f
the use: gnubands <QD.bands> QD.bands.dat ________________________________ From: mohammad mahdi Tavakoli <[email protected]> To: [email protected] Sent: Friday, August 16, 2013 2:41 AM Subject: Re: [SIESTA-L] Re: Question Dear Abraham I did your comments but If i use this command only:(gnubands < QD.bands> QD_ bands.dat) this error is appeared: gnubands: command not found should i use any compiler such as gfortran before gnubands or not? if i use mpirun before gnubands, this error is appeared: mpirun noticed that process rank 0 with PID 15994 on node mahdi-System-Product-Name exited on signal 9 (Killed). Regards. On Fri, Aug 16, 2013 at 5:14 AM, Abraham Hmiel <[email protected]> wrote: Mohammad, > > >First, you don't need mpirun to run gnubands. The program only takes a few >moments to run, even with very large systems and there is no parallelization >implemented. It just reshapes the band structure arrays into something more >easily plotted. Just use: > > >$ gnubands < QD.bands > QD_bands.dat > > >Second, if you navigate to the directory where gnubands.f lies and open >gnubands.f with your favorite file editor, you will see that there are some >maximum limits that can halt the program. (the line -> if(overflow) stop...) >Adjusting, for example, maxb upwards to a higher value (perhaps a MUCH higher >value) where it is originally declared as 100, then recompiling gnubands, will >fix your issue with the program. Likewise, if you continue to obtain the same >error, perhaps you have breached the maxk limit for the number of k-points in >your plot. > > >Friendly regards, >-- > >Abraham Hmiel >Katherine Belz Groves Fellow in Nanoscience >Xue Group, College of Nanoscale Science and Engineering at SUNY Albany >http://abehmiel.net/about > >
