For example, you can specify that the file will only contain values along the x, y, or z axis, or in the plane x=0, y=0, or z=0. You can specify the formatting details for these input files with the OutputFormat variable and the other variables in the Output section of the Reference Manual. With the values of the square modulus of the wave function and the local, classical, Hartree, and exchange/correlation parts of the Kohn-Sham potential at the points in your mesh. Look at the values that the Output variable can take to see the possibilities.įile, Octopus will create separate text files in the directory static Thus it can tell you the density of the dipole moment, the charge density, or the matrix elements of the dipole moment operator between different states. However Octopus also calculates the wavefunctions of these states and the positions of the nuclei in your system. These values and other information can also be found in the file static/info Here you will see energies and occupations of the eigenstates of your system. Octopus sends some relevant information to the standard output (which you may have redirected to a file). However, eventually you (or your thesis advisor) will want to learn something about the system you have managed to describe to Octopus. At first you may be quite happy that you have mastered the input file, and Octopus runs without errors.
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