Running Quantum ESPRESSO from the Command Line

The Quantum ESPRESSO interface in the Materials Science Suite supports only a limited number of the options that are available in the Quantum ESPRESSO code (PW). Nevertheless, you can still combine the structure building and visualization functions of the Materials Science Suite with full functionality of Quantum ESPRESSO. In order to achieve this, you can use the following workflow:

  1. Create the structure or import the structure file, and display it in the Workspace.

  2. Use the Quantum ESPRESSO Calculations Panel to set up a single point energy self-consistent calculation.

  3. Submit this calculation to a server. After the calculation is completed a folder is created on the client machine containing the results.

  4. In the results folder edit the input.in file, adding and changing instructions as needed. For full details on the input file, see the Input File Description.

  5. Submit a job from the command line using the following example command:

    $SCHRODINGER/run periodic_dft_gui_dir/runner.py pw.x input.in -MPICORES 4 -HOST server

This command submits a PW calculation with the input file input.in to the host server, requesting 4 CPUs for the calculation. Note that the host must have Quantum ESPRESSO integrated with the Schrödinger suite (see Installing and Configuring Quantum ESPRESSO). You can use the same host as you used for the calculation submitted from the GUI. For information on the command, see runner.py Command Help.

Pseudopotential files (.UPF) are expected to be present in the submission directory and the pseudo_dir variable of the CONTROL option should be set to the current directory:

pseudo_dir='./'

In order for the .save.qegz folder to be returned from the job, the prefix variable of the CONTROL option should be set to the input file name without .in. For example, for mycalc.in it would be set as follows:

prefix='mycalc'