Molecular Density of States Viewer Panel

Molecular Density of States Viewer Panel Panel Features

• Jaguar output file text box and Browse button
• Gaussian broadening text box
• Recompute button
• Zero to Fermi energy option
• Pilot integrated DOS option
• Spin plot option menu
• Plot toolbar
• Plot area
• Export data button
• Status bar

Jaguar output file text box and Browse button

Enter the Jaguar output file name in this text box, or click Browse and navigate to the Jaguar output file. The name of the Jaguar output file you selected is displayed in the text box.

Gaussian broadening text box

Width of the Gaussian function used to broaden the density of states plot.

Recompute button

Recompute the plot after changing the width of the Gaussian function.

Zero to Fermi energy option

Set the zero of energy on the horizontal axis to the Fermi energy. The value of the Fermi energy is reported in the status bar at the foot of the panel.

Plot integrated DOS option

Plot the integrated density of states, which is the number of electrons with energy not exceeding E. The number of electrons is shown on the right side axis. Red and blue dashed lines are plotted for the integrated density of states for each spin, and the total integrated density of states is plotted as a green dashed line.

Spin plot option menu

Choose an option for the spin projection to plot from this option menu.

• Both spins—Plot spin-up and spin-down densities (blue and red solid lines)
• Spin up—Plot only the spin-up density
• Spin down—Plot only the spin-down density
• Spin density—Plot the spin density (difference between spin-up and spin-down densities)
• Mirror spins—Plot the spin-up density as a positive value, the spin-down density as a negative value, on the same plot.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Plot area

This area displays the density of states and integrated density of states (if requested) as a function of energy. Spin-up and spin-down densities and integrated densities are plotted if available, in blue and red. A black vertical line is drawn at the Fermi level.

Export data button

Export plot data to a CSV file. Opens a file selector so you can navigate to a location and name the file. The CSV file has the Fermi level on the first line, then column headings, then the densities and integrated densities as a function of energy in the columns.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.