Hi there,
Attached to this post is a new set of norm-conserving pseudopotentials for CASTEP and ONETEP. This collection aims to give a better validated and more consistent set of norm-conserving potentials.
These norm-conserving potentials were generated using the OPIUM and are available in both LDA and GGA (PBE) versions.
The elements covered by these new potentials are:
H, B, C, N, O,Cl, S, Ca, Ti, Cu, Ge, Zr, Pt, Au, Fe, Si, Ni, and Mg.
There are more details in the README file in the attached zip.
If you have any feedback on these, we would be glad to hear it.
Note. You can drop these into a 5.0 installation of Materials Studio. They will not work with a prior installation.
Cheers
Stephen
Attached to this post is a new set of norm-conserving pseudopotentials for CASTEP and ONETEP. This collection aims to give a better validated and more consistent set of norm-conserving potentials.
These norm-conserving potentials were generated using the OPIUM and are available in both LDA and GGA (PBE) versions.
The elements covered by these new potentials are:
H, B, C, N, O,Cl, S, Ca, Ti, Cu, Ge, Zr, Pt, Au, Fe, Si, Ni, and Mg.
There are more details in the README file in the attached zip.
If you have any feedback on these, we would be glad to hear it.
Note. You can drop these into a 5.0 installation of Materials Studio. They will not work with a prior installation.
Cheers
Stephen
