The ABINIT Users Mailing List ( CLOSED )

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

On 26 Apr 2007, at 05:10, duan_semi wrote:

> Hello everyone,
>    I want to calculate nonostructures such as  GaN nonowire. For  
> surface passivation, the pseudopotentials of H1.25 and H0.75 must  
> be used to saturate the dangling bonds(Phys. Rev. B 69,153302).  
> Such pseudopotentials have been generrated for VASP, I don't know  
> how to generate them for ABINIT. Any suggestion will be helpful!
> Thanks in advance!
> Yifeng

Dear Yifeng,

In case you want to do the calculations using norm-conserving  
pseudopotentials, I have generated
a few minutes ago the attached  two pseudopotentials for fake H  
atoms. THEY ARE COMPLETELY UNTESTED,
but you might test them ( a H.75 - H1.25 molecule ?), and if they are  
OK, use them for your simulation.
The potential is simply a Z/r function, smoothed at the origin with a  
erfc function. The characteristic
length of the erfc function is 0.4 . I guess this is OK for your  
application. If so, please could you report that
they are OK ?

If you want to do a PAW calculation, then the attached  
pseudopotentials will not work.

Xavier

Attachment: 01hfake_75.pspgth
Description: Binary data

Attachment: 01hfake_125.pspgth
Description: Binary data