Release 1.61.0 is available

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fgygi
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Release 1.61.0 is available

Post by fgygi » Wed May 20, 2015 8:15 pm

Qbox 1.61.0 is available, featuring the new Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials. See the Qbox home page http://eslab.ucdavis.edu/software/qbox. The SG15 table of ONCV pseudopotentials is available at http://www.quantum-simulation.org. Note that the XML Schema file species.xsd has been updated to properly validate the new ONCV potentials. The arXiv paper http://arxiv.org/abs/1502.00995 (accepted for publication in Computer Physics Communications) describes the procedure used to generate the SG15 table of potentials.

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