Is the potential for 1/6 and 11/6 pseudo-Hydrogen available?

[junyi_zhu1]

I am going to passivate the bottom of semiconductor slab model with pseudo-hydrogen. I would like to ask whether the potpaw_PBE potentials for fractional 1/6 and 11/6 pseudo-hydrogens are available now?

[ferenc_karsai]

Usually only the potentials from the portal are available. Usually making new potentials is a delicate and cumbersome task and only Georg Kresse in the group is an expert in making PAW or pseudo potentials. I will ask him, but I think it's rather unlikely that potentials will be available on request.

[junyi_zhu1]

Thanks for your reply!!! Maybe I can construct a supercell to avoid this problem. Meanwhile, any good news from Kresse will be very appreciated.

Usually only the potentials from the portal are available. Usually making new potentials is a delicate and cumbersome task and only Georg Kresse in the group is an expert in making PAW or pseudo potentials. I will ask him, but I think it's rather unlikely that potentials will be available on request.

[kresse_georg]

I tried to generate the H 1/6 POTCAR, however, the attempt failed. Unfortunately, the "electron" is unbound for a core charge of Z=1/6, and therefore the pseudopotential generation code fails to converge.
Hence it is technically not possible to generate the pseudo-Hydrogen of valency 1/6. 11/6 worked, but I guess that potential alone would not be useful. If you require that potential, please get in touch with me per email.

Georg Kresse