The PAW suite includes a tool for converting our wavefunction information into data readable by the IBM DataExplorer. We can then plot wavefunctions or the density of a set of wavefunctions. If you don't have the DataExplorer, you can skip this section.
1.
First, get the right wave output from PAW by adding in a section that will tell PAW to output the wavefunction info into a separate file (See Figure 12)
We need to set the !CONTROL!ANALYSE!WAVE section in our h2co.cntl file.
Let's show the HOMO, the sixth band for H2CO
. . . and also the density of H2CO
Set the number of iterations to 1, and give it a higher planewave cutoff so we get a higher quality picture (CDUAL=4)
Run the calculation again (paw_run) and we get the two new output files: h2co_homo.wv and h2co_rho.wv
Figure:h2co.cntl (6)
2.
Read the Manual section 10 for more information.
3.
Create a wave control file called h2co.wcntl (Figure 13. There are three files which you need to specify in this file, two for input and one for output:
Set the input h2co_homo.wv and h2co.strc_out files.
Set the output h2co_homo.dx file.
Set the viewbox.
Save the file.
Figure:h2co.wcntl (1)
4.
Convert our PAW wave output to .dx format:
alpha:~/tutorial/h2co> paw_wave h2co.cntl
We get our corresponding output h2co_homo.dx file.
Now go back and do the same for the h2co_rho.wv file (change all occurrences of ``homo'' to ``rho'' in h2co.wcntl before you rerun paw_wave).
We get out h2co_rho.dx file for the density.
5.
Use the IBM Dataexplorer:
alpha:~/tutorial/h2co> dx -image &
dx -image &
Load all macros in PAW/DX
Open the dx_wave file
Open your data file in the Main Control Panel.
Now you can look at several different representations of the data graphically. Remember to ``execute'' each change you make. You probably want to set the controls to ``roam'' so you can rotate it with a crystal-ball interface. Cool! Save an image for posterity.
