Re: [Opium-talk] The copper example in the tutorial

[Eric J. W. <ej...@wm...>]

Dear Søren,

As you go from 28 to 29 electrons in the copper atom (i.e. from +1 to 
neutral), all
of the eigenstates are going to increase in energy.  Eventually, near or 
at Cu neutral,
the 4p-state is going to not be able to bind much charge and there may 
not be a bound
state solution for the 'p' occupation you are trying.

Unless explicitly specified (by setting the # electrons to a negative 
number) OPIUM
will continue to try and find a bound solution for all states.  If it 
can't, it will give up with
many messages in the logs complaining of unbound states being found.

For the parameters in the tutorial:

400 1.00 -
410 0.00 -
320 10.00 -

as a valence configuration should work fine.  Just don't try an populate 
the p-state.

Hope this helps,

Eric


Søren Smidstrup wrote:
> Hey everyone.
>
> After not having used Opium for a couple of year, I decided that I
> wanted to start using it again, and
> to refresh my mind on how to operate the program, I started on reading
> the excellent tutorial.
>
> However I came across something that had my mind puzzled.
>
> When I read the configuration file for Copper in the tutorial it looks
> like this:
> [Atom]
> Cu
> 8
> 100 2.00 -
> 200 2.00 -
> 210 6.00 -
> 300 2.00 -
>
> 310 6.00 -
> 400 0.10 -
> 410 0.10 -
> 320 9.80 -
>
> However it only adds up to 28 eletrons, and not the 29 electrons that
> Copper has. However if I try to add an additional electron to the
> configuration, it goes more or less haywire.
>
>
> Is this a ''bug'' in the tutorial or are there some secret reason for
> not using the all 29 electrons for the all-electron calculation?
>
> As a second note, do anyone have a working input file with 11 valence
>
> electrons for Copper that works with Opium 3.1?
>
> Best regards,
>   Søren Smidstrup
>   
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