The ABINIT Users Mailing List ( CLOSED )

["Wu Rongqin" <g0203654@nus.edu.sg>]

Thanks to Dr. Bouchet and volpe.
Anyone experienced in generating pps with fhi98pp package? I am eager to 
learn how to use to it. The manual is not so understandable. 
I hope that there is somebody I can consult.

Rongqin 


-----Original Message-----
From: Johann Bouchet [mailto:bouchet@pcpm.ucl.ac.be] 
Sent: 2004年7月15日 21:30
To: forum@abinit.org
Subject: Re: [abinit-forum] help about pp

Dear Wu,

I'm currently using the Teter "extended norm-conserving" pseudopotential 
<http://www.abinit.org/ABINIT/Psps/LDA_EX/lda.html> for Zr, the volume 
we found for ZrO2 is slightly below the experimental one. Keep faith.

Johann

> Dear all,
>
> As I tested the  tm Zr pp downloaded from the abinti website and found 
> that the calculated lattices are 10% greater than experimental ones. 
> So any body can generate one for me?
>
> In my test, I did not take the spin polarization into account.
>
> I am desperate.
>
> Rongqin wu
>