Hello Pavan,
I use Opium to generate my pseudopotentials. I've described how to
generated H-like potentials in the mailing list archive located:
http://sourceforge.net/mailarchive/message.php?msg_id=701213
One thing to note is that the H-like capping potentials must be very
soft compared to true H. If I remember correctly, I used a cutoff of
around 2 a.u., which is much larger than what you need to generate true H.
Best wishes,
Scott
Scott Beckman
Assistant Professor
Iowa State University
Department of Material Science and Engineering
On 6/16/11 5:10 AM, Pavan K. Pillalamarri wrote:
Hi everyone,
It am trying to passivate dangling bonds with fractional valence
Hydrogens. How to develop a pseudo potential for such an atom ?
Thanks,
Pavan.
