Re: [Opium-talk] Input units of Qc

[Eric J. W. <ew...@pa...>]

Dear Keith, 

The qc are in units of sqrt(Ry), qc^2 is Ecut in Ry.

The number of bessel functions must be at least 4 and isn't normally
more than 10.  More bessel functions gives you slightly better
convergence error (the contribution to the energy beyond qc).

Personally, I doubt that relativity would have much of an impact on
the 3d series.  Others may wish to comment on this.

Hope this helps,

Eric



On Tue, Aug 03, 2004 at 04:35:54PM +0100, Keith Refson wrote:
> I'm just getting going with opium and trying to generate a 
> pseudopotential. I'm a bit unsure of how to drive the
> optimization parameters.  In particular, what are the input
> units?  Judging by the old tutorial for an earlier release
> this appeared to be the square root of Qc.  The values in the
> example files look like square roots too, but it doesn't appear
> this way in the source.  My best guess is that these values
> are Qc in Hartree.  Is that correct?
> 
> Second question -- how many bessel functions are typically needed.
> 
> Third -- am I correct in assuming that a relativistic calculation
> is required to make a good pseusdpotential for Ti?
> 
> sincerely
> 
> Keith Refson
> 
> 
> -- 
> Dr Keith Refson,
> Building R3
> Rutherford Appleton Laboratory
> Chilton
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