ABINIT Discussion Forums

I was wondering if there was any provision within abinit to generate the pseudopotential for fictitious atoms?

I wish to generate the pseudopotential of pseudo-hydrogen with a fractional charge 1.25 and 0.75 in order to fully saturate the dangling bonds of 3-5 materials.

In siesta this is done with the fractional charge utility, where the Pseudo hydrogen pseudopotential is generated from the real hydrogen pseudopotential.

Many thanks
Andrew

I've generated those using both "atom," which I think is distributed with Siesta, and "opium."

If you use atom it is simply a matter of changing the Z input to a fraction.

If you use opium it is similar, but you need to make a slight modification to the software to change the input of Z from integer to float. (It is a minor change that needs to be made in 2-3 places in the source code.)

Something you should also know, is that for these surface atoms you'll want to have a relatively large cut-off radius, around 2.1 a.u.

Best wishes,
Scott