Pseudo-hydrogen pseudopotential

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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Amsills
Posts: 1
Joined: Mon Feb 10, 2014 7:08 pm

Pseudo-hydrogen pseudopotential

Post by Amsills » Mon Feb 10, 2014 7:18 pm

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

spbeckman
Posts: 2
Joined: Tue Mar 04, 2014 8:04 pm

Re: Pseudo-hydrogen pseudopotential

Post by spbeckman » Wed Mar 05, 2014 12:28 pm

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

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