Notes on ABINIT GBRV PAW’s
نویسنده
چکیده
Notes on and testing results for the ABINIT PAW versions of the GBRV pseudopotential library.
منابع مشابه
GBRV update and JTH testing
These notes contain a discussion of a minor update of the GBRV potentials as well as new testing data on both the GBRV potentials and the recently released JTH PAW set. This testing includes a new zinc blende test set, which has been examined with the ∆-factor test[1]. The updated testing data are consistent with earlier tests which show very good performance for the GBRV potential set. The tes...
متن کامل7 SCIENTIFIC HIGHLIGHT OF THE MONTH: ”Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT” Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT
ABINIT is a Fortran 90 free software application that allows the atomic-scale simulation of properties of matter, thanks to Density Functional Theory and Many-Body Perturbation Theory. It is used by more than thousand individuals, who enjoy the wide spectrum of properties that ABINIT allows to compute easily. Several dozen developers contribute to ABINIT from different parts of the world. In 20...
متن کاملImproving the parallel scaling of ABINIT
This work presents the results of a three week stay of T.H. at the High Performance Systems Department of the CINECA Institute in Bologna, Italy. The main goals of the short project to understand and parallelize the core functions of the application ABINIT have been achieved. A huge share of the time consuming part of the code has been parallelized efficiently and scales well on modern supercom...
متن کاملRecent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe-Salpeter equation) and Dynmical Mean Field Theory (DMFT). ABINIT also allows to optimiz...
متن کاملTransforming the high-performance 3d-FFT in ABINIT to enable the use of non-blocking collective operations
This article describes the implementation of the three-dimensional Fast Fourier Transformation in the application ABINIT and investigates a possible way to enhance parallel performance by leveraging communication/computation overlap. We propose code transformations that enable the use of non-blocking collective operations which are implemented by an MPI extension library (LibNBC). The transform...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2013