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ATOMPAW is a program to be used for the generation of atomic datasets needed by first-principles simulation software based on the Projector Augmented-Wave (PAW) approach, which computes the electronic structure of materials within the Density-Functional theory. ATOMPAW produces, for a given atomic species, a set of basis and projectors functions, as well as some additional atomic data stored in a PAW dataset (text file). PAW datasets can be written in a XML file (conforming to XML-PAW standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).

ATOMPAW is a program to be used for the generation of atomic datasets needed by first-principles simulation software based on the Projector Augmented-Wave (PAW) approach, which computes the electronic structure of materials within the Density-Functional theory. ATOMPAW produces, for a given atomic species, a set of basis and projectors functions, as well as some additional atomic data stored in a PAW dataset (text file). PAW datasets can be written in a XML file (conforming to XML-PAW standard) or in several proprietary formats (ABINIT, SOCORRO, Quantum Espresso, ...).

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2024-Mar-26 to 2024-Apr-25