Dear mohammad,
if you have the file named .EIG, open it and write four number in first line after Fermi energy (Ef) : 1. broading factor of diagram that you want draw (like 0.05) 2.number of point which you want bring in your diagram (normally 1000). 3.Emin 4. Emax. then save this file and try again to plot band structure. notice you have to put space between these number. ________________________________ From: Nick Papior Andersen <[email protected]> To: "[email protected]" <[email protected]> Sent: Friday, August 16, 2013 4:51 AM Subject: Re: [SIESTA-L] Re: Question Dear mohammad, Commands in any linux system are only searched in directories which are in the PATH environment variable Hence if PATH=/usr/local/bin ONLY executable files in /usr/local/bin can be executed in arbitrary folders. If you haven't read this before (or didn't know it), I would suggest you read up on how unix systems finds its commands. You can either a) generate your own folder for executables b) move your compiled gnubands to a folder which is in PATH I would recommend you do this (option a): This assumes you use bash (if you use csh switch to bash/zsh or something else, *my recommendation*): ### mkdir ~/.bin cd <compilation directory of gnubands> cp gnubands ~/.bin/ chmod a+x ~/.bin/gnubands echo "[ -d \$HOME/.bin ] && export PATH=\$HOME/.bin:\$PATH" >> ~/.bashrc ## the above works provided you don't have any spaces in PATH or in HOME envs. Kind regards Nick 2013/8/16 mohammad mahdi Tavakoli <[email protected]> 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 >> >> >
