[Opium-talk] Input units of Qc

[Keith R. <kr...@is...>]

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
Didcot                          kr AT isise		
Oxfordshire OX11 0QX            DOT nd DOT rl DOT ac DOT uk