Available PAW potentials: Difference between revisions
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PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurately at an energy cutoff of roughly 250 eV (the default energy cutoff is read as {{TAG|ENMAX}} in the [[POTCAR]] file). If you use any of the supplied PAW potentials you should include a reference to | PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurately at an energy cutoff of roughly 250 eV (the default energy cutoff is read as {{TAG|ENMAX}} in the [[POTCAR]] file). If you use any of the supplied PAW potentials you should include a reference to {{cite|kresse:prb:99}}. | ||
Revision as of 16:31, 9 February 2021
PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurately at an energy cutoff of roughly 250 eV (the default energy cutoff is read as ENMAX in the POTCAR file). If you use any of the supplied PAW potentials you should include a reference to [1].