ESM: Density/Potential Profile Panel

Display a plot of the charge density and the potential along the Z-axis through a slab, as evaluated from an effective screening medium (ESM) periodic DFT calculation.

To open this panel, click the Tasks button and browse to Materials → Quantum Mechanics → Quantum ESPRESSO → ESM: Density/Potential Profile.

The following licenses are required to use this panel: MS Maestro, Quantum Espresso Interface

ESM: Density/Potential Profile Panel Features

Use structures from option menu

Choose the structure source for the current task.

  • Project Table (n selected entries)—Use the entries that are currently selected in the Project Table or Entry List. The number of entries selected is shown on the menu item. An icon is displayed to the right which you can click to open the Project Table and select entries.
  • Workspace (included entry)—Use the entry that is currently included in the Workspace. Only one entry must be included in the Workspace.
  • File—Use the specified file. When this option is selected, the File name text box and Browse button are displayed.
Open Project Table button

Open the Project Table panel, so you can select or include the entries for the structure source.

File name text box and Browse button

Enter the file name in this text box, or click Browse and navigate to the file. The name of the file you selected is displayed in the text box. The allowed file types are: Maestro.

Open New Viewer button

Open a new viewer so you can display a different set of results. This is useful for comparing results.

Open Viewers for Selected Entries button

Select entries in the Entry List or Project Table, then click this button to open a viewer for each entry. This allows you to view plots for related structures and data. The new viewers do not have controls for the structure source. This button is only available if you choose Project Table for Use structures from.

Informational text boxes

These noneditable text boxes give information on the system: the ESM system type, the electric field, and the total charge. You can copy the values from the text boxes for pasting.

Fermi level text box

The default value of the Fermi level from the ESM calculation is shown in eV. Changing the value updates the Fermi level line in the plot and the Work function text box.

Show legend option

Display the legend for the plot to the right of the plot.

Plot options options

Select the plot type to display:

  • Both—plot both the charge density (in blue) and the potential (in red). The charge density scale is shown on the left axis, the potential scale is shown on the right axis.

  • Charge density—plot only the charge density.

  • Potential—plot only the potential.

Difference plot option and menu

Plot the difference in charge density or potential relative to the entry selected from the option menu. This option allows you to examine changes in these quantities when the differences are small and are not discernible when the value of the property is plotted. The option menu lists the entries that are currently selected in the Project Table.

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

The plot of the charge density and the potential are displayed in this area. The values are evaluated as averages (integrals) over x and y for each z point.

The vertical axis labels are colored with the color of the plot line.

Work function text box

This noneditable text box displays the value of the work function (potential minus Fermi level) at the point in the plot where the cursor is positioned.

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.