Tutorials Using the pwscf Interface

The pwscf plane-wave, density-functional theory code, which is available as part of the quantum-espresso distribution (http://www.quantum-espresso.org), is fully interfaced to wannier90 via the pw2wannier90 post-processing code that is also available as part of quantum-espresso. The latest version of pw2wannier90 is included as part of the wannier90 distribution. Please see the pwscf directory for instructions on how to incorporate it into pwscf.

Note that both the pwscf executable pw.x and pw2wannier90.x can be run in parallel, which for large calculations can reduce the computation time very significantly. This requires compiling the code in its parallel version, using the MPI libraries. Refer to the quantum-espresso package for the documentation on how to do so. Note that, unless you specify wf_collect=.true. in your pw.x input file, you must run pw2wannier90 with the same number of processors as pw.x.

Moreover we remind here that both the wannier90 executable and postw90.x can be run in parallel. In this case any number of processors can be used, independently of the number used for pw.x and pw2wannier90.x.