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View: visualize the system and fields (density, potential, deformation potential, spin density, …).The RKF result file can be used by all the SCM GUI modules to visualize results.

For that reason there is a chance that things will fail to use if you use a different Preferably data from the data-file.xml is used, but many pieces of informationĪre taken from the standard output file as they are not available on the xml file. You can even edit it, and then your editted run script will be used (note that this will block other changes you may make in AMSinput until you turn Auto updateĪfter the calculation the Quantum ESPRESSO results are parsed to generate an RKF file.

You can preview this script in the Run Script panel (in Details). When you save your setup, AMSinput will generate a run script. Thus it depends on your system what options are available in the XC and Type menus.Ĭlick on the … next to Type, or go to the Pseudopotentials details page to have ultimate control: select any file as a pseudo potential file. They work by filtering all pseudo potentials available to match the selected options,įor your current system. The XC, Type and Relativity options are used to select pseudo potentials. On the Main panel you can set the task type (with Geometry Optimization doing the same as the relax and vc_relax options in Quantum ESPRESSO). To do that just go to the Quantum ESPRESSO section in AMSinput, it should be self-explaining how to run jobs.

AMSinput can make run scripts for Quantum ESPRESSO.

Spring College on Computational Nanoscience ICTP, Trieste, Italy, 17 – (videos).

Yearly supervised edition from September to December Available at any time for self-paced study.

Open online course on DFT, with simultaneous hands-on training on Quantum ESPRESSO.

General Tutorials on Electronic-Structure Methods:

More Quantum ESPRESSO Tutorials during Schools and Workshops are listed in the Past Events page.

Hands-on Tutorial of Quantum ESPRESSO, series of presentations providing both theoretical background information as well as practical help for calculations.

NSF/Democritos Summer School on Materials Modeling from First-Principles: Theory and Practice, Santa Barbara, July 2009.

IR and Raman spectra calculated with Quantum ESPRESSO: mini-tutorial by Julen Larrucea.

ICTP-NSFC Joint School on Modern Electronic Structure Computations, Fudan University, Shanghai, July 10-12, 2013.

Summer School on Materials Simulation Theory And Numerics, Pune, June 30 – July 12 2014.

Gitlab repository of the material for the Summer school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO, Ljubljana, Slovenia, September 15-20, 2019.

MaX e-School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO, May 17-28, 2021.