flair: FLAPW code


General information

Welcome to flair, an implementation of the Full-potential Linearized Augmented Plane Wave (FLAPW) method for bulk and thin films. The development of the code is collaborative effort. The major groups involved are at the University of Wisconsin-Milwaukee (Weinert), Oregon State University (Schneider), the University of Vienna (Podloucky), and the Technical University of Vienna (Redinger). These groups have a long history of working with the FLAPW method – including its original development – as well as in the development of a number of other electronic structure methods. People interested in collaborating on flair are welcome and are encouraged to get in touch with us.

Although flair‘s roots date back to the original FLAPW code, it is continuously being modified and enhanced. Despite not having a GUI, it is rather easy to run because of its flexible input, the automatic calculation (and updating) of many parameters (e.g., energy parameters), and the selection of intelligent defaults based on many years of collective experience. (A python front end that can be used is being developed and will make generating input files even easier.) Moreover, although there are many options that can be specified and various outputs generated (e.g., density of states, band structures, density plots, STM simulations), the only necessary inputs are structural. In addition to ease of use, flair is the code to originally have an number of capabilities, including k-projected band structures and the explicit core-orthogonalization to deal with semi-core states.


The code is available as source from the flair homepage, and runs on both serial and parallel machines (using openmpi). The development is done on linux, using the gfortran and Intel ifort compilers. (Under MS Windows, only the serial version compiled using gfortran has been tested since no attempt was made to get a working openmpi set-up.) If interested in using the code, send an email to weinert@uwm.edu for information and registration.