The ABINIT Users Mailing List ( CLOSED )

[Sebastien Hamel <hamel2@llnl.gov>]

Matthieu Verstraete wrote:

> Aaaaah! But your curve isn't just smoothed, it's ugly! It looks like 
> the state is unbounded, explodes, and gets cut off at r = 2.1 If it 
> depends on the exact energy of the unbounded exploding state it could 
> be machine dependent. At this stage, without looking into the innards 
> of fhipp (which I will not do again for any amount of chocolate) we 
> don't know how it treats the unbound states and whether this cutoff 
> has changed from version to version. At any rate mine is prettier... 
> and you should be using local d psp anyway for first row(s) elements.
>
> Matthieu
I know! This what I thought too. But yes i am using d local anyway so 
this is not really an issue.
I was just curious as to how your curve was obtained since our inputs 
are identical.

Thanks,
Seb



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Sebastien Hamel, PhD
Lawrence Livermore National Laboratory
Physics & Advanced Technologies / H-Division
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