After a successful completion of a relatom run, you will generate the following
files: (example for Pb)
- Pb.out -- text file containing energy information
- Pb.density -- text file containing r and
r(r) , suitable for plotting
- Many wavefunction files such as wfn.4f7_2
-- text file containing r , G(r) , F(r) , suitable for plotting
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:
- 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.)
- 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.
- 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
- 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
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