Here, we provide a new set of pseudopotentials. It includes both the norm conserving pseudopotentials (NCPP-SG15), and ultrasoft pseudopotentials (USPP-GBRV, and USPP-SOFT). We did not generate these pseudo potentials ourselves, instead they are taken from other open source data, or published pseudopotential input files. However, we have extensively tested them, and found they are better than other pseudopotentials. The quality is similar to the PAW pseudopotentials. The NCPP-SG15 is quite reliable, and it has a relatively modest energy cutoff (40Ryd). The USPP-GBRV is high quality (with ecut=40 Ryd), but for some elements, it has large number of valence states. Thus, for a faster run, one can use USPP-SOFT, it has minimum number of valence electron and a small Ecut (15Ry).

Note, the pseudopotential file also contains information for Ecut, and rcut. That will be the default Ecut, and rcut when they are used.

This pseudopotentials are delivered as part of our PWmat package, and they can also be downloaded from our shared link for PWmat users.

We also provide the old pseudopotential files, including the FHI, PD02 and Vanderbilt Ultra-Soft pseudo potentials. However, these pseudopotential files will no longer be supported officially. So, use them at your own risk. They can also be obtained from our shared link.