Re: [Opium-talk] Web site

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

Dear Keith, 

I think that generating Opium potentials for CASTEP is a great idea
and shouldn't be too hard.  I would be happy with this.

Maybe you could mail me an example of a CASTEP potential so I could
look it over (I don't have a copy of CASTEP).

I suggest you read get the source (if you haven't already) and read
through $OPIUM/src/output/do_ncpp.c I think this is most straight
forward output format.  There is no documentation written about the
internal data structures.  But I can answer any questions you have.
BTW, the units throughout the code (unless explicitly specified) are
Rydbergs and Bohrs.

About Ti, Opium is a single projector (for each 'l') code only (for
now!).  What the Ti example shows is construction of a semicore
potential.  In this case, the 3s projector is constructed and then
used for both the 3s and 4s states.

Have a good day,

Eric







Date: Thu, 29 Jul 2004 15:28:15 +0100

Eric J. Walter wrote:

>I was updating the web pages yesterday to correspond
>to a new release (v1.0.1) of Opium.  Because of this, 
>the website was down for a while last night.
>
>Please let me know if you still can't access the site.

Ah, that's better.  I'm getting a completely different website now.

So another few questions: I would like to try generating 
pseudopotentials for CASTEP, and there seem to be two possible routes.
1) Add a new output backend to OPIUM
2) Add a new input frontend to CASTEP.

It looks as if the OPIUM backends are quite short and simple so this
might be straightforward.  But adding, eg a fhi98pp reader to CASTEP
would read in a wider range of PSPs.  Does anyone have any opinions
on this?  Is there any information on the internal data structures,
units etc of OPIUM?

Final question:  It appears from the Ti configuration file that
OPIUM can generate pseupdopotentials with more than one projector
per angular momentum state.  (ie 3s and 4s for an unfrozen semicore for 
Ti).  Is this correct?

sincerley

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


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