Elastic Constants Results Viewer Panel
Plot the stress derived from the total energy or the stress computed directly, against the deformation, along with the linear fit, for the results of an elastic constants calculation. Also display the stress tensor and the correlation coefficient. The panel can display results from either MD or QE calculations of the elastic constants.
To open this panel, do one of the following:
- Click the Tasks button and browse to Materials → Classical Mechanics → Elastic Constants → Elastic Constants Results
- Click the Tasks button and browse to Materials → Quantum Mechanics → Quantum ESPRESSO → Elastic Constants Viewer
To open this panel from the entry group for the results of an elastic constants job
.
The following licenses are required to use this panel: MS Maestro
- Features
- Additional Resources
Elastic Constants Results Viewer Panel Features
- Open Empty Viewer button
-
Open an empty viewer so you can display a different set of results. This is useful for comparing results.
- Load Data from Workspace button
-
Load data associated with the structure in the Workspace. The data is contained in a CSV file that has the same base name as the output Maestro structure file from the calculation.
- Plot tab
-
Plot the stress against the deformation and the linear fit to the data.
- Term option menu
-
Select the term for which to display the stress/deformation curve. You can choose the bulk modulus or any of the tensor components (Cij).
- 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
-
Displays the plot of the stress in MPa against the deformation η (the fractional change in the cell parameters, kε). The vertical axis is labeled Stress. The calculated points are plotted as green circles, joined by lines, and the line of best fit is displayed in blue.
You can select points in the plot to remove from the plot. Click a point to select it, click again to deselect it. Selected points are colored red.
- Remove Selected Points from the Plot button
-
Remove the points that are selected in the plot. The curve is refitted with the remaining points. The background color of the cell in the Tensors tab for this term turns gray.
- Restore Current Plot button
-
Restore any removed points in the current plot. The curve is refitted with the full set of points.
- Restore All Plots button
-
Restore any removed points in all plots. The curves are refitted with the full set of points. This returns the plots to their original state.
- Tensors tab
-
Display the elastic tensor and R2 values for the fit to obtain them. Table cells that have a gray background correspond to terms from which points were removed in the plots.
- Elastic tensor table
-
Displays the components of the elastic tensor.
- R2 table
-
Displays the R2 value for the fit to obtain each component of the elastic tensor.
- Symmetrize option
-
Symmetrize the tensor and R2 values. This is a simple averaging, Cij = Cji = (Cij + Cji) / 2 and similarly for Rij. If this option is not selected, the actual (asymmetric) values are shown.
- 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. 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.