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 > >
