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
Pseudo-hydrogen pseudopotential
Re: Pseudo-hydrogen pseudopotential
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
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