[Wien] sphere size bug? lm expansion problem?

[L. D. Marks]

I don't know whether you ever resolved this, but I think I know what it
is. I remember seeing cases where the core state did not converge
properly. While the core program should die gracefully with a reasonable
error message, it can get confused about what atom it's working on and end
up trying to read data from the case.struct file for more atoms than in
fact exist in the structure.

Did you try dropping the energy of the core state in case.incup/dn?

N.B., I'd also wonder whether you should put the He electrons in the
core...

On Thu, 28 Apr 2005, John Pask wrote:

>
> Dear Peter,
>
> Actually, it does not appear that omitting lstart is the problem (though I
> wish it were) .... Please see below.
>
> On Thu, 28 Apr 2005, Peter Blaha wrote:
>
> > > (1) When I run with Rmt(U) = 2.3, Rmt(He) = 1.1, with RKmax = 3.5, 4.0,
> > > and 4.5, and Gmax = 20 or 24 there are no problems. All runs well.
> > > However, when I do *nothing more* than increase Rmt(He) = 1.2 (and run
> > > dstart, clean, and rm *.scf to start fresh), the code crashes as
> >
> > You forgot to run    x lstart  after changing RMT. dstart makes a
> > superposition of atomic densities (generated in lstart), and of course
> > these densities must be on the proper radial mesh.
>
> There were no problems, without rerunning lstart, for Rmt(He) = 1.1 and
> smaller. Only for Rmt(He) = 1.2 and larger.
>
> Rerunning lstart delays the onset of the problem but does not resolve it:
> it allows Rmt(He) = 1.2 to converge with no problems but Rmt(He) = 1.3
> still crashes in CORE with the same inexplicable "input conversion error"
> reading the .struct file. As a double check, I set up a fresh calculation
> from scratch with Rmt(He) = 1.3 and verified problem: crash in CORE with
> input conversion error. So the problem does not appear to be the omission
> of lstart.
>
> And so we are essentially back to where we started: the code, for some
> reason, will not allow not allow Rmt(He) = 1.3. And the way it manifests
> this is by crashing with an input conversion error reading a valid file --
> or so the error says, at least.
>
> And so if the problem is not lstart or insufficiency of the angular
> expansion (discussed previously), then I am at loss as to what it could
> be.
>
> Any help you can provide would be *greatly* appreciated.
>
> Thanks so much again,
>
> John
>
> --------------------------------------
> John E. Pask
> Lawrence Livermore National Laboratory
> University of California
> P.O. Box 808, L-045
> Livermore, CA 94551 USA
>
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>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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