1. mkdir Z13 cd Z13 2. set path=($path ~ladi/bin) rehash ### gives access to the executable files 3. obtain the data fileTo do this: Use this program and set it to the following link:
Z13save the file as text or source ( menu file )
4. After you have done the saving, pressBack on the tool bar, to come into this document.
5. Run the programme for the alluminium input file: herman < in13 The following happens: You will see the iteration to achieve selfconsistency. At the end the solutions are achieved. You can study the output to see the energies of the orbitals and some other details. However, all the information interesting for us is written in our datafiles. A lot of output files is produced. One for potential and the energies. They are in a format suitable for plotting. 6. To study the files, in your terminal window, type ls ( or ls -l ) This shows all the files produced. Look at the files using an editor of your choice, or the one recommended by this course, or the instructors. 7. Use the gnuplot program to plot them. Use the instructions, with changing the ranges etc.The links for this are:
Note that the direct plot of the potential files shows a funny picture, because the data run from very large negative y-values to very large x-values. You must change the range to see reasonable shape of the potential and even the positions of the energy levels. There typical values for yrange will be about -(Z times Z) to zero, while xrange will go from zero to about 3 or less.
8. After having explored the orbitals produced by the selfconsistent field program, it is time to start comparing them with the hydrogen-like orbitals. These are produced for any Z-value. We can try to obtain a reasonable orbital by choosing an effective Z. To run the hydrad code hydrad 1 13.0 where 1 is the power of r to multiply the wavefunction ( any r**n can be used) Z is on the second line Note that 12.7 for Z will give a good fit for the 1s state For the 2s state, the values Z-4.15 should be tried 9. Run the hydrad for Z=12.7 and for Z=8.75 Compare the 1s from 12.7 run with H-S 1s state (plotting) Compare the 2s from 8.75 run with H-S 2s state 10.What have you learned: The 1s H-S orbital is close in shape to the 12.7 case. The 2s state is not fitted as well. You can try other values of ZYour results can be exported as encapsulated postscript and used in a report. The link to the report section: Preparing a report or note