Linear-scaling parallelization of the WIEN package with MPI Original Research Article

A parallel version of the WIEN package, the full-potential linearized Augmented Planewave (FP-LAPW) code for ab initio electron structure calculation, has been developed using the message passing interface (MPI). All time-consuming parts of the self-consistent cycle, namely, the matrix setting, the eigen-solver, and the charge density and potential generators, have been parallelized on the level of the plane-wave basis, wherever possible, and/or of atomic loops. Test calculations done on Linux commodity cluster and the IBM power3 supercomputers show that the parallel code attains nearly linear scaling for almost all the time-consuming calculations. It opens the possibility to handle large systems with the full-potential method on the parallel platforms.