Nudged Elastic Band Restart Panel

Restart a failed or unconverged nudged elastic band job. Restarting is done by using the QE config file (.cfg).

To open this panel: click the Tasks button and browse to Materials → Quantum Mechanics → Quantum ESPRESSO → Nudged Elastic Band Restart.

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

  • Features
  • Additional Resources

Nudged Elastic Band Restart Panel Features

QE Config file name text box and Browse button

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

Job toolbar

Manage job submission and settings. See Job Toolbar for a description of this toolbar.

The Job Settings button opens the Nudged Elastic Band Restart - Job Settings Dialog Box, where you can make settings for running the job.

Status bar

The status bar displays information about the current job settings and status for the panel. The settings includes 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.

Use the Reset button to reset the panel to its default settings and clear any data from the panel. You can also reset the panel from the Job toolbar.

The status bar also contains the Help button , which opens the help topic for the panel in your browser. If the panel is used by one or more tutorials, hovering over the Help button displays a button, which you can click to display a list of tutorials (or you can right-click the Help button instead). Choosing a tutorial opens the tutorial topic.

Related Topics