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ase-espresso is a python interface for Quantum Espresso using the Atomic Simulation Environment ase.
The main purpose of the ase-espresso interface is to allow for python-controlled ionic updates (e.g. ase-based structural relaxation) and to provide post-processed Quantum Espresso output (e.g. charge densities, DOS) as numpy arrays. While the ase-espresso interface can be used to create input files for Quantum Espresso only, there are alternative python interfaces for input file generation (or for running static calculations ionic step by ionic step): ase_qe_intrfce, PWscfInput, and qecalc.
- Get the ase from https://wiki.fysik.dtu.dk/ase/ and install it along with its prerequisites.
- Get the ase-espresso interface via git clone https://github.com/vossjo/ase-espresso
- From within ase-espresso's source directory, run python setup.py install --prefix=prefix.
- Add prefix/lib/pythonX.Y/site-packages to your PYTHONPATH variable.
- In prefix/lib/pythonX.Y/site-packages, choose an espsite.py example, copy it to espsite.py, and adjust it to your cluster setup.
- Optional: Get the following branch of Quantum Espresso: http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Fbranches%2Fespresso-dynpy-beef%2F via
svn co --username anonymous http://qeforge.qe-forge.org/svn/q-e/branches/espresso-dynpy-beef
(blank password), to take advantage of dynamic python control of Quantum Espresso and e.g. PDOS based on the tetrahedron method. - Optional: svn co svn://suncatls1.slac.stanford.edu/beef/trunk beef for calculating Bayesian error estimates with Quantum Espresso.
To enable the functional, configure espresso with BEEF_LIBS="-Lpathtobeeflibrary/lib -lbeef".
It is used via specifying input_dft="BEEF-vdW" in the &SYSTEM section of your pw.x input (or xc='BEEF-vdW' in the ase interface). Calculation of ensemble energies for the error estimates is turned on by furthermore adding ensemble_energies=.true. to the input.
Further instructions and precompiled binaries can be found here.
- espresso calculator class
- multiespresso class
- vibespresso class
- FAQ
- Also make sure to consult the ase documentation.
- Band structure calculation example
- Electrostatic potential example
- Density of States
- ase-related tutorials in general can be found here.