GUI for Quantum ESPRESSO

In the ADF Modeling Suite 2017, you can use the integrated graphical interface also to set up and visualize Quantum ESPRESSO plane wave calculations. The GUI will prompt you to download and install the 6.0 binaries and pseudopotentials automatically when needed.

The current interface allows you to set up geometry and lattice optimizations, as well as visualizing electronic properties such as (partial) DOS, band structures and spin polarization. Just try out the Quantum ESPRESSO GUI tutorials to see how easy it is.

band structure and pDOS ferromagnetic iron

Manual download Quantum ESPRESSO binaries

If the automatic download from the GUI doesn’t work, e.g. because of firewall issues, you can also download the Windows, Mac OS and Linux Quantum ESPRESSO 6.0 binaries separately. Similarly you can also download the pseudopotential library separately, which include the Quantum ESPRESSO pseudopotentials and the pseudopotentials from Garrity, Bennet, Rabe and Vanderbilt (GBRV).

If you don’t change the GUI environment variables, install the binaries in $ADFBIN and the pseudopotential in $ADFHOME/atomicdata on Windows or Linux. On a mac both go in "$HOME/Library/Application Support/SCM". The binaries should be in a folder qe6.0, and the pseudo potentials in a folder upf_files.

Please cite Quantum ESPRESSO according to the reference as well as any underlying functionality (functionals, pseudopotentials).

Technical details compilation

The Quantum ESPRESSO binaries for usage with the ADF Modeling Suite have been compiled with the source code files (6.0 release) available from http://www.qe-forge.org. The source code modifications for the Windows binary are made available as a patch file, they disable the socket interface with i-PI. Due to US export restrictions we can not make Quantum ESPRESSO binaries available without any check. So if you are interested in standalone binaries, please fill out our trial form, agreeing to our License Terms which covers third-party and open-source software.

Platform OS Fortran Compiler MKL Details
Linux CentOS 6 ifort 15.0.6 MKL 11.3.1 make.inc
MacOS OSX 10.9 ifort 15.0.6 MKL 11.3.1 make.inc
Windows Windows 7 (64bit) + Msys2 MingW64 gfortran 6.2.0 no MKL make.inc, source modifications

 

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