Projected Density of States Viewer Panel

Projected Density of States Viewer Panel Features

Open Empty Viewer button

Open an empty viewer so you can display a different density of states plot.

Import button

Import the structure that is displayed in the Workspace into the viewer.

Selected atoms text boxes and clear button

Use these tools to create sets of atoms for which to display the PDOS. The sets are created by picking atoms in the Workspace.

Enter a name for the atom set in the first text box. The name is used in the Atomic PDOS list and Atomic Orbitals PDOS list. The second text box displays the list of atoms that is selected in the Workspace, and is noneditable. The contents of this text box changes as you pick atoms in the Workspace.

Add to List button

Once you have selected all the atoms you want to include in a set, and named the set, click this button to add the atom set to the Atomic PDOS list and Atomic Orbital PDOS lists.

Gaussian broadening text box

Width of the Gaussian function used to broaden the density of states plot. Only available if you loaded a .save.qegz file.

Recompute button

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

Zero to Fermi energy option

Set the zero of energy in the plot to the Fermi level.

Spin plot option menu

Select the spin projection to show in the plots.

• Both spins—Plot both spin-up and spin-down densities
• 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.

Atomic PDOS list and buttons

List of available projections of the density of states to the atoms in the named sets. You can select multiple items with the usual shift-click and control-click. The selected PDOS are plotted in the plot area with the legend to the right.

The list is created from the atom selections you define with the Selected atoms tools. You can delete the selected items or all items from the list by using the Delete and Delete All buttons.

Atomic Orbital PDOS list

List of available projections of the density of states to each orbital for the atoms in the named sets. You can select multiple items with the usual shift-click and control-click. The selected PDOS are plotted in the plot area with the legend to the right.

The list is created from the atom selections you define with the Selected atoms tools. You can delete the selected items or all items from the list by using the Delete and Delete All buttons.

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 projected density of states as a function of energy. A black vertical line is drawn at the Fermi level. The legend, showing which projections are plotted and the value of the d-band center (if available), is displayed to the right of the plot. The energy spacing is fixed at 0.01 eV, and the energy window extends to three times the Gaussian broadening value beyond the smallest and largest energy levels.

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.