Running Quantum ESPRESSO from the Command Line

The Quantum ESPRESSO Calculations Panel provides access to a wide range of Quantum ESPRESSO options. For access to the full set of options, you can also run Quantum ESPRESSO programs directly from the command line. The following workflow shows how to combine the structure building and visualization capabilities of MS Maestro with command-line Quantum ESPRESSO calculations:

  1. Create the structure or import the structure file, and display it in the Workspace. Only single structure calculations are supported.

  2. Use the Quantum ESPRESSO Calculations Panel to set up the calculation. Create the job directory on a local computer using the Write option under the Run settings.

  3. Copy the job directory to the client machine (compute cluster).

  4. In the job directory on a compute cluster edit the input.in file (native Quantum Espresso input 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

    Note, the .sh, .maegz, and .cfg files present in the folder are ignored in this calculation mode.

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='./'

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'

Supported Quantum ESPRESSO Programs

The following Quantum ESPRESSO programs can be passed as the first argument to runner.py. For details on the input file parameters for each program, see the corresponding Quantum ESPRESSO documentation.

Program Description Input Documentation
pw.x Self-consistent field calculations, structural optimization, and molecular dynamics INPUT_PW
dos.x Density of states INPUT_DOS
bands.x Band structure post-processing INPUT_BANDS
pp.x Data post-processing (charge density, potentials, and other spatial data) INPUT_PP
projwfc.x Projected density of states and Löwdin charges INPUT_PROJWFC
ph.x Phonon calculations using density-functional perturbation theory INPUT_PH
neb.x Nudged elastic band calculations for minimum energy paths INPUT_NEB

Note, runner.py described here, supports only single Quantum Espresso jobs. Workflows are not supported in this mode. For the Schrödinger Quantum ESPRESSO workflow driver, which is used by the Quantum ESPRESSO Calculations Panel, see periodic_dft_driver.py Command Help.