The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

Hello,

I have not tried Ni pseudopotential, either.
For the time being (while you wait for more specific information),
it might be a good idea to read the following discussion that might be 
interesting.
(from FAQ) http://www.abinit.org/ABINIT/FAQ.html#Difference
"Cu and Au bulk modulus"(read also the follow-ups)

So many things should be checked; PP-making, k-mesh, smearing,
energy cutoff, and "LDA v.s. GGA" ...

Regards,
Masayoshi

On 2003.6.4, at 17:32 Asia/Tokyo, homegchiche@yahoo.fr wrote:

> dear users of Abinit,
> Actualy I'm trying to studies the physicals properties of nickel using 
> abinit code with LDA pseudopotential generated with the FHI98. the 
> result of my calculation for the acell is 6.36 a.u  experimental is 
> 6.65 a.u the precison is 4% wicth not tolerable!! and 0.52U.B, the 
> experimental is 0.60 U.B.
> If any one can help me in pseudopotential ( the cut-off radius for s, 
> p, d and the radius of core correction to use to generate the 
> pseudopotential) and also what orbital we take as local?
> Thanks.