The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 23 May 2007, at 16:04, Yu Chol Jun wrote:

> Dear all,
>
> after I send e-mail about the simulation of ion group (isolated), I  
> knew that ABINIT can simulate the isolated ion group by using the  
> input parameter CHARGE. Now my question is how to simulate the H+  
> (proton) in ABINIT. Is it possible to do so?

Same trick : declare the adequate number of electrons with "nband"  
and "occ" , complete the charge
balance with "charge". Then, compute the electronic ground state. You  
might get H+ , if the
ground state does not put charge (or little) on your H nucleus.

Good luck,
Xavier