Quantum ESPRESSO Calculations - Pseudopotentials Dialog Box

Specify pseudopotentials for periodic DFT calculations.

To open this dialog box, click Pseudopotentials in the Quantum ESPRESSO Calculations Panel, Effective Screening Medium Calculations Panel, or Nudged Elastic Band Calculations Panel. The title of the dialog box includes the parent panel name.

  • Using
  • Features
  • Additional Resources

Using the Pseudopotentials Dialog Box

The set of recommended PBE ultrasoft pseudopotentials is distributed with the suite and available from the dialog box. See Installing and Configuring Quantum ESPRESSO for instructions on downloading other pseudopotential sets.

All pseudopotentials, albeit ‘ab initio’, are generated with some systems and properties in mind. For example, a pseudopotential that is fitted for alkali metals may not work for alkali halides and alkali oxides. There is a wide variety of pseudopotentials available, and for a given type there may be a number of pseudopotentials generated by different authors with different codes and different systems in mind. You must therefore check the applicability of the pseudopotential to the system you want to calculate.

Pseudopotentials Dialog Box Features

Path text box and Browse button

Click the Reset button to set the panel to the default pseudopotential installation of a set of recommended PBE ultrasoft pseudopotentials.

To use any other pseudopotentials, enter the path to a directory containing pseudopotentials in the text box, or click Browse to navigate to the directory.

The pseudopotentials in this directory are used as the defaults. The structures are analyzed to determine the elements they contain, and the pseudopotentials for those elements are assigned if they are available in the directory. If there is more than one pseudopotential found, the first one is chosen as the default. As the pseudopotentials are generated with a particular density functional, you should try to use a pseudopotential that matches the functional chosen in the Quantum ESPRESSO Calculations - Advanced Options Dialog Box (or change the functional).

Pseudopotential list

Display a list of pseudopotentials for each element in the structure set, one row per element. Each row contains the following:

Element label

Shows the element.

Path text box and Browse button

Shows the path to the pseudopotential for the element. Noneditable. You can click the Browse button to select a different pseudopotential file (from any location), but it must be for the same element.

Valence electrons text box

Shows the number of valence electrons in the pseudopotential. Noneditable.

Type text box

Shows the type of pseudopotential. Noneditable. The types are:

  • NC—norm-conserving
  • US—ultrasoft
  • PAW—projector augmented wave
Fully relativistic text box

Indicates whether the pseudopotential is fully relativistic, i.e. includes spin-orbit coupling. Scalar relativistic pseudopotentials are not considered “fully” relativistic. Noneditable.

Functional text box

Displays the density functional chosen for the calculation. Noneditable.

NMR text box

Indicates whether the pseudopotential is suitable for the calculation of NMR chemical shifts. Noneditable.

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