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- Mon Feb 10, 2014 7:18 pm
- Forum: Link to other codes
- Topic: Pseudo-hydrogen pseudopotential
- Replies: 1
- Views: 3967
Pseudo-hydrogen pseudopotential
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 ...