Dear nick Thanks a lot for your great help. I solved this problem. But I have a question: To plot my data: Can you introduce me some ways such as using python.
Regards. On Fri, Aug 16, 2013 at 3:21 PM, Nick Papior Andersen <[email protected]>wrote: > 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 >>> >>> >> >
