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Software for generating PAW atomic datasets to be used by first-principle simulation codes

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, ...).

Version: 4.1.0.6 License: GPL-3 GitHub
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141 build(s) found

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Builder Build Number Start Time Elapsed Time Watcher Build Status
10.6 37130 2021-07-19 9:08:19 0:08:27 20041 build successful
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10.15 10646 2019-12-08 9:00:25 0:04:48 1263 build successful