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PseudoDojo (No replies)

setten
8 months ago
setten 8 months ago

Dear Psi-k community,

We just released our latest version of the PseudoDojo norm conserving pseudo potential table.

The files are available at http://www.pseudo-dojo.org in psp8, upf, and psml format and can be used in Abinit, Quantum Espresso, Siesta and Octopus

The psml format has recently been developed and added to recent versions of Siesta and Abinit, more on the psml standard on arxiv.

It total over 70.000 calculations have been performed in testing the PBE pseudo potentials. The results of these tests can be visualized by selecting the HTML format and clicking individual elements.

The 0.4 version is generated using the 3.3.0 version of ONCVPSP and is currently available for PBE. Soon we will also release the 0.4 versions of LDA and PBEsol.

The web interface also provides access to the JTH PAW table

An in-depth description of the PseudoDojo project can be found at arxiv.

We hope you will enjoy using our table and report any feedback back to us.

 

Best regards,

Michiel van Setten




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Ab initio (from electronic structure) calculation of complex processes in materials