ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
calc.set_fdf(’PAO.BasisSize’,’SZ’)
calc.set_fdf(’PAO.EnergyShift’,e_s * eV)
calc.set_fdf(’PAO.SplitNorm’,0.15)
For each of the basis sets the script will run the relaxation for different EnergyShift parameters. Look at the
results as a function of basis size and localization radius (or energy shift).
In particular, you should look at:
• Total energy
• Bond lenghts at the relaxed structure
• Bond angles at the relaxed structure
• Execution time
• Radius of each of the orbitals
• Shape of the orbitals
The script will print bond lengths and angles, total energy plus the wall time for each energy shift. The radii of the
orbitals from the last run can be found in the file h2o.txt along with miscellaneous other informations. Orbital
shapes from the last run are stored in the ORB.* files, which contain the value of the orbitals versus radius. (Note
that the standard way to plot the orbitals is to multiply the orbital by r l ).
You can visualize both the static atoms and the relaxation trajectory using the the ASE gui. For example you can
visualize the relaxation trajectory from the command line by doing:
$ ag h2o_0.1.traj
Note that you will get a trajectory file .traj for each energy shift in the loop.
Try to get plots like the following, obtained for a SZ basis:
48 Chapter 6. Tutorials