Available PAW potentials: Difference between revisions

Revision as of 16:38, 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). The distributed PAW potentials have been generated by G. Kresse following the recipes discussed in ^[1], whereas the PAW method has been first suggested and used by Peter Blöchl ^[2]. If you use any of the supplied PAW potentials you should include these two references

References

[kresse:prb:99-1] I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).

[bloechl:prb:94b-2] P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).

[1]

[2]

@@ Line 1: / Line 1: @@
-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}} and {{cite|bloechl:prb:94b}}.
+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).
+The distributed PAW potentials have been generated by G. Kresse following the recipes discussed in {{cite|kresse:prb:99}}, whereas the PAW method has been first suggested and used by Peter Blöchl {{cite|bloechl:prb:94b}}.
+If you use any of the supplied PAW potentials you should include these two references
 == References ==