After a successful completion of a relatom run, you will generate the following files: (example for Pb)

You may import these functions to Excel or another spreadsheet for plotting, or make use of the very simple unix plotting program gplot. In the latter case, please follow the following preparation steps:

  1. In order to run the plotting programs you will need to make sure that your path also includes the directory: /users/faculty/phylib/bin/. To determine if this is true, type:
     echo $PATH 

    If the desired directory is not listed, then type:
     set path=( $path  /users/faculty/phylib/bin .) 

    (You can add this directory to your path permanently by adding the above line to your .cshrc file.)
  2. Make sure that you have activated x-windows and that you set the parameters: setenv DISPLAY 152.17.xxx.xxx:0 where the xxx's refer to your local IP address, which can be determined from the windows program --C:\WINDOWS\winipcfg.exe.
  3. The general syntax of the gplot command is:
     gplot -x 0 6 -f Pb.density 1 2 lines
    Here , '-x 0 6' is used to set the x-axis range from 0 to 6 units; '-f Pb.density' is used to set the file name for plotting, '1 2 lines' is used to plot column 1 vs 2. In order to plot several lines on the same plot, you can use a command such as:
     gplot -x 0 6 -f wfn.5d3_2 1 2 lines -f wfn.5d3_2 1 3 lines -f wfn.5d5_2 1 2 lines -f wfn.5d5_2 1 3 lines
  4. To plot the upper and lower components of a given wavefunction or to plot the upper and lower components of two different wavefunctions, you can used the executable files plot1upperandlower or plot2upperandlower by calling
     plot1upperandlower 5d3_2

    or
     plot2upperandlower 5d3_2 5d5_2

Sample plot
Last modfied: